lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(Cl)nc(OC[C@H]2C[C@@H]2c2ccc3ncccc3n2)nc1NCc1nc(C)n(C)n1
InChIKey: PBDHUZPVMSXHEG-CABCVRRESA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Fluorescence Polarization Assay: The activity of the compounds in accordance with the present invention as PDE10 inhibitors may be readily determined without undue experimentation using a fluorescence polarization (FP) methodology that is well known in the art (Huang, W., et al., J. Biomol Screen, 2002, 7: 215). In particular, the compounds of the following examples had activity in reference assays by exhibiting the ability to inhibit the hydrolysis of the phosphosphate ester bond of a cyclic nucleotide. In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following experimental method. PDE10A2 was amplified from human fetal brain cDNA (Clontech, Mountain View, Calif.) using a forward primer corresponding to nucleotides 56-77 of human PDE10A2 (Accession No. AF127480, Genbank Identifier 4894716), containing a Kozak consensus sequence, and a reverse primer corresponding to nucleotides 2406-2413 of human PDE10A2.
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 450.93, ALogP 3.61, HBA 9, HBD 1, PSA 103.53, QED 0.43
Compound (SMILES): Cc1nc(C)c(CNc2nc(OC[C@H]3C[C@@H]3c3ccc4ncccc4n3)nc(Cl)c2C)o1
InChIKey: QCQQZKZTFXTRRI-CVEARBPZSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Fluorescence Polarization Assay: The activity of the compounds in accordance with the present invention as PDE10 inhibitors may be readily determined without undue experimentation using a fluorescence polarization (FP) methodology that is well known in the art (Huang, W., et al., J. Biomol Screen, 2002, 7: 215). In particular, the compounds of the following examples had activity in reference assays by exhibiting the ability to inhibit the hydrolysis of the phosphosphate ester bond of a cyclic nucleotide. In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following experimental method. PDE10A2 was amplified from human fetal brain cDNA (Clontech, Mountain View, Calif.) using a forward primer corresponding to nucleotides 56-77 of human PDE10A2 (Accession No. AF127480, Genbank Identifier 4894716), containing a Kozak consensus sequence, and a reverse primer corresponding to nucleotides 2406-2413 of human PDE10A2.
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 450.93, ALogP 4.78, HBA 8, HBD 1, PSA 98.85, QED 0.4
Compound (SMILES): Cc1nc(CNc2nc(OC[C@H]3C[C@@H]3c3ccc4ncccc4n3)nc(Cl)c2C)n(C)n1
InChIKey: NSMURUASGYPKCI-CABCVRRESA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Fluorescence Polarization Assay: The activity of the compounds in accordance with the present invention as PDE10 inhibitors may be readily determined without undue experimentation using a fluorescence polarization (FP) methodology that is well known in the art (Huang, W., et al., J. Biomol Screen, 2002, 7: 215). In particular, the compounds of the following examples had activity in reference assays by exhibiting the ability to inhibit the hydrolysis of the phosphosphate ester bond of a cyclic nucleotide. In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following experimental method. PDE10A2 was amplified from human fetal brain cDNA (Clontech, Mountain View, Calif.) using a forward primer corresponding to nucleotides 56-77 of human PDE10A2 (Accession No. AF127480, Genbank Identifier 4894716), containing a Kozak consensus sequence, and a reverse primer corresponding to nucleotides 2406-2413 of human PDE10A2.
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 450.93, ALogP 3.61, HBA 9, HBD 1, PSA 103.53, QED 0.43
Compound (SMILES): COc1ccc([C@H]2C[C@@H]2COc2nc(Cl)c(C)c(NCc3cnn(C)n3)n2)nc1
InChIKey: IGFLQJFCMVZLHD-DOMZBBRYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Fluorescence Polarization Assay: The activity of the compounds in accordance with the present invention as PDE10 inhibitors may be readily determined without undue experimentation using a fluorescence polarization (FP) methodology that is well known in the art (Huang, W., et al., J. Biomol Screen, 2002, 7: 215). In particular, the compounds of the following examples had activity in reference assays by exhibiting the ability to inhibit the hydrolysis of the phosphosphate ester bond of a cyclic nucleotide. In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following experimental method. PDE10A2 was amplified from human fetal brain cDNA (Clontech, Mountain View, Calif.) using a forward primer corresponding to nucleotides 56-77 of human PDE10A2 (Accession No. AF127480, Genbank Identifier 4894716), containing a Kozak consensus sequence, and a reverse primer corresponding to nucleotides 2406-2413 of human PDE10A2.
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 415.89, ALogP 2.77, HBA 9, HBD 1, PSA 99.87, QED 0.56
Compound (SMILES): CN1CC2CCN(C(=O)CC(N)Cc3cc(F)c(F)cc3F)C2C1
InChIKey: CHZLSTXMQWLTDD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition Assay: Thoroughly mixed test compounds, enzyme and reaction buffer, preincubated the mixture for 15 minutes at 37° C. and then primed reaction by adding substrate, successfully detecting fluorescence value at 460 nm for 5 minutes. At the same time, set the blank control group without substrate and solvent control group with DMSO replacing test compound, as well as positive control group of Vildagliptin (LAF-237) and Sitagliptin (MK-0431) [Bioorg. Med. Chem. Lett., 2005, 15, 4770-4773]. All final reaction volumes were 100 μL. Each concentration of each sample consisted of parallel wells in triplate.
Measurement: IC50 = 22.83 nM (pChEMBL 7.639999866485596)
Descriptors: MW 341.38, ALogP 1.53, HBA 3, HBD 1, PSA 49.57, QED 0.85
Compound (SMILES): CN(C)C(=O)N1CC2CCN(C(=O)CC(N)Cc3cc(F)c(F)cc3F)C2C1
InChIKey: PASXLMSXGLCEQO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition Assay: Thoroughly mixed test compounds, enzyme and reaction buffer, preincubated the mixture for 15 minutes at 37° C. and then primed reaction by adding substrate, successfully detecting fluorescence value at 460 nm for 5 minutes. At the same time, set the blank control group without substrate and solvent control group with DMSO replacing test compound, as well as positive control group of Vildagliptin (LAF-237) and Sitagliptin (MK-0431) [Bioorg. Med. Chem. Lett., 2005, 15, 4770-4773]. All final reaction volumes were 100 μL. Each concentration of each sample consisted of parallel wells in triplate.
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 398.43, ALogP 1.58, HBA 3, HBD 1, PSA 69.88, QED 0.78
Compound (SMILES): CC(C)(F)C(=O)N1CC2CCN(C(=O)CC(N)Cc3cc(F)c(F)cc3F)C2C1
InChIKey: HQQONCVLYGCKBV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition Assay: Thoroughly mixed test compounds, enzyme and reaction buffer, preincubated the mixture for 15 minutes at 37° C. and then primed reaction by adding substrate, successfully detecting fluorescence value at 460 nm for 5 minutes. At the same time, set the blank control group without substrate and solvent control group with DMSO replacing test compound, as well as positive control group of Vildagliptin (LAF-237) and Sitagliptin (MK-0431) [Bioorg. Med. Chem. Lett., 2005, 15, 4770-4773]. All final reaction volumes were 100 μL. Each concentration of each sample consisted of parallel wells in triplate.
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 415.43, ALogP 2.17, HBA 3, HBD 1, PSA 66.64, QED 0.59
Compound (SMILES): NC(CC(=O)N1CCC2CN(C(=O)C3CC3)CC21)Cc1cc(F)c(F)cc1F
InChIKey: JDPDMRJABBIMFD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition Assay: Thoroughly mixed test compounds, enzyme and reaction buffer, preincubated the mixture for 15 minutes at 37° C. and then primed reaction by adding substrate, successfully detecting fluorescence value at 460 nm for 5 minutes. At the same time, set the blank control group without substrate and solvent control group with DMSO replacing test compound, as well as positive control group of Vildagliptin (LAF-237) and Sitagliptin (MK-0431) [Bioorg. Med. Chem. Lett., 2005, 15, 4770-4773]. All final reaction volumes were 100 μL. Each concentration of each sample consisted of parallel wells in triplate.
Measurement: IC50 = 25.85 nM (pChEMBL 7.590000152587891)
Descriptors: MW 395.43, ALogP 1.83, HBA 3, HBD 1, PSA 66.64, QED 0.77
Compound (SMILES): N#CC1(C(=O)N2CC3CCN(C(=O)CC(N)Cc4cc(F)c(F)cc4F)C3C2)CC1
InChIKey: NDMMXUDYKKQNKW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition Assay: Thoroughly mixed test compounds, enzyme and reaction buffer, preincubated the mixture for 15 minutes at 37° C. and then primed reaction by adding substrate, successfully detecting fluorescence value at 460 nm for 5 minutes. At the same time, set the blank control group without substrate and solvent control group with DMSO replacing test compound, as well as positive control group of Vildagliptin (LAF-237) and Sitagliptin (MK-0431) [Bioorg. Med. Chem. Lett., 2005, 15, 4770-4773]. All final reaction volumes were 100 μL. Each concentration of each sample consisted of parallel wells in triplate.
Measurement: IC50 = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 420.44, ALogP 1.73, HBA 4, HBD 1, PSA 90.43, QED 0.73
Compound (SMILES): CC(C)(C)C(=O)N1CC2CCN(C(=O)CC(N)Cc3cc(F)c(F)cc3F)C2C1
InChIKey: FAWFCXIXFONRRV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition Assay: Thoroughly mixed test compounds, enzyme and reaction buffer, preincubated the mixture for 15 minutes at 37° C. and then primed reaction by adding substrate, successfully detecting fluorescence value at 460 nm for 5 minutes. At the same time, set the blank control group without substrate and solvent control group with DMSO replacing test compound, as well as positive control group of Vildagliptin (LAF-237) and Sitagliptin (MK-0431) [Bioorg. Med. Chem. Lett., 2005, 15, 4770-4773]. All final reaction volumes were 100 μL. Each concentration of each sample consisted of parallel wells in triplate.
Measurement: IC50 = 23.22 nM (pChEMBL 7.630000114440918)
Descriptors: MW 411.47, ALogP 2.47, HBA 3, HBD 1, PSA 66.64, QED 0.77
Compound (SMILES): CS(=O)(=O)c1cccc(C(=O)N2CC3CCN(C(=O)CC(N)Cc4cc(F)c(F)cc4F)C3C2)c1
InChIKey: USIYDIOPKBFAMU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition Assay: Thoroughly mixed test compounds, enzyme and reaction buffer, preincubated the mixture for 15 minutes at 37° C. and then primed reaction by adding substrate, successfully detecting fluorescence value at 460 nm for 5 minutes. At the same time, set the blank control group without substrate and solvent control group with DMSO replacing test compound, as well as positive control group of Vildagliptin (LAF-237) and Sitagliptin (MK-0431) [Bioorg. Med. Chem. Lett., 2005, 15, 4770-4773]. All final reaction volumes were 100 μL. Each concentration of each sample consisted of parallel wells in triplate.
Measurement: IC50 = 2.61 nM (pChEMBL 8.579999923706055)
Descriptors: MW 509.55, ALogP 2.14, HBA 5, HBD 1, PSA 100.78, QED 0.6
Compound (SMILES): N#CC1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2
InChIKey: SYOKIDBDQMKNDQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition Assay: Thoroughly mixed test compounds, enzyme and reaction buffer, preincubated the mixture for 15 minutes at 37° C. and then primed reaction by adding substrate, successfully detecting fluorescence value at 460 nm for 5 minutes. At the same time, set the blank control group without substrate and solvent control group with DMSO replacing test compound, as well as positive control group of Vildagliptin (LAF-237) and Sitagliptin (MK-0431) [Bioorg. Med. Chem. Lett., 2005, 15, 4770-4773]. All final reaction volumes were 100 μL. Each concentration of each sample consisted of parallel wells in triplate.
Measurement: IC50 = 80.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 303.41, ALogP 1.17, HBA 4, HBD 2, PSA 76.36, QED 0.82
Compound (SMILES): Cc1noc(-c2cc3cc(-c4cc(C(=O)NCc5ccc(C(=O)O)cc5)nn4C)ccc3[nH]2)n1
InChIKey: BFTMMWIOZBKLSX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33435
Assay: Biological Assay: The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit uses a 5-FAM/QXL 520 fluorescence resonance energy transfer (FRET) peptide as an MMP substrate. In the intact FRET peptide, the fluorescence of 5-FAM is quenched by QXL 520. Upon cleavage into two separate fragments by MMPs, the fluorescence of 5-FAM is recovered, and can be monitored at excitation/emission wavelengths=490 nm/520 nm. The assays are performed in a convenient 96-well or 384-well microplate format.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 456.46, ALogP 3.56, HBA 7, HBD 3, PSA 138.93, QED 0.35
Compound (SMILES): Cc1noc(-c2cc3cc(-c4ccnc(C(=O)NCc5ccc(C(=O)O)cc5)c4)ccc3[nH]2)n1
InChIKey: WNXWHPFRWGDHSF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33435
Assay: Biological Assay: The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit uses a 5-FAM/QXL 520 fluorescence resonance energy transfer (FRET) peptide as an MMP substrate. In the intact FRET peptide, the fluorescence of 5-FAM is quenched by QXL 520. Upon cleavage into two separate fragments by MMPs, the fluorescence of 5-FAM is recovered, and can be monitored at excitation/emission wavelengths=490 nm/520 nm. The assays are performed in a convenient 96-well or 384-well microplate format.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 453.46, ALogP 4.22, HBA 6, HBD 3, PSA 134, QED 0.35
Compound (SMILES): Cc1noc(-c2cc3cc(-c4cc(C(=O)NCc5ccc(C(=O)O)cc5)ncc4C)ccc3[nH]2)n1
InChIKey: MOKOYWUWOZIRMJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33435
Assay: Biological Assay: The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit uses a 5-FAM/QXL 520 fluorescence resonance energy transfer (FRET) peptide as an MMP substrate. In the intact FRET peptide, the fluorescence of 5-FAM is quenched by QXL 520. Upon cleavage into two separate fragments by MMPs, the fluorescence of 5-FAM is recovered, and can be monitored at excitation/emission wavelengths=490 nm/520 nm. The assays are performed in a convenient 96-well or 384-well microplate format.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 467.49, ALogP 4.52, HBA 6, HBD 3, PSA 134, QED 0.33
Compound (SMILES): Cc1noc(-c2cc3cc(-c4nc(C(=O)NCc5ccc(C(=O)O)cc5)[nH]c4C)ccc3[nH]2)n1
InChIKey: FEOAPZFVHTZRHS-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33435
Assay: Biological Assay: The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit uses a 5-FAM/QXL 520 fluorescence resonance energy transfer (FRET) peptide as an MMP substrate. In the intact FRET peptide, the fluorescence of 5-FAM is quenched by QXL 520. Upon cleavage into two separate fragments by MMPs, the fluorescence of 5-FAM is recovered, and can be monitored at excitation/emission wavelengths=490 nm/520 nm. The assays are performed in a convenient 96-well or 384-well microplate format.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 456.46, ALogP 3.85, HBA 6, HBD 4, PSA 149.79, QED 0.3
Compound (SMILES): Cc1noc(-c2cc3cc(-c4nc(C(=O)NCc5ccc(=O)[nH]c5)[nH]c4C)ccc3[nH]2)n1
InChIKey: GLHZGJCELNGIJL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33435
Assay: Biological Assay: The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit uses a 5-FAM/QXL 520 fluorescence resonance energy transfer (FRET) peptide as an MMP substrate. In the intact FRET peptide, the fluorescence of 5-FAM is quenched by QXL 520. Upon cleavage into two separate fragments by MMPs, the fluorescence of 5-FAM is recovered, and can be monitored at excitation/emission wavelengths=490 nm/520 nm. The assays are performed in a convenient 96-well or 384-well microplate format.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 429.44, ALogP 2.84, HBA 6, HBD 4, PSA 145.35, QED 0.34
Compound (SMILES): Cc1noc(-c2cc3cc(-c4nc(C(=O)NCc5cnn(C)c5)[nH]c4C)ccc3[nH]2)n1
InChIKey: SOASGAGUGIEPTL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33435
Assay: Biological Assay: The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit uses a 5-FAM/QXL 520 fluorescence resonance energy transfer (FRET) peptide as an MMP substrate. In the intact FRET peptide, the fluorescence of 5-FAM is quenched by QXL 520. Upon cleavage into two separate fragments by MMPs, the fluorescence of 5-FAM is recovered, and can be monitored at excitation/emission wavelengths=490 nm/520 nm. The assays are performed in a convenient 96-well or 384-well microplate format.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 416.45, ALogP 2.89, HBA 7, HBD 3, PSA 130.31, QED 0.4
Compound (SMILES): Cc1noc(-c2cc3cc(-c4nc(C(=O)NCc5ccncc5)[nH]c4C)ccc3[nH]2)n1
InChIKey: ACYHIBQTZOUDDX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33435
Assay: Biological Assay: The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit uses a 5-FAM/QXL 520 fluorescence resonance energy transfer (FRET) peptide as an MMP substrate. In the intact FRET peptide, the fluorescence of 5-FAM is quenched by QXL 520. Upon cleavage into two separate fragments by MMPs, the fluorescence of 5-FAM is recovered, and can be monitored at excitation/emission wavelengths=490 nm/520 nm. The assays are performed in a convenient 96-well or 384-well microplate format.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 413.44, ALogP 3.55, HBA 6, HBD 3, PSA 125.38, QED 0.4
Compound (SMILES): Cc1noc(-c2cc3cc(-c4nc(C(=O)NCc5ccncn5)[nH]c4C)ccc3[nH]2)n1
InChIKey: OUBJMXUJPLZDRJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33435
Assay: Biological Assay: The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit uses a 5-FAM/QXL 520 fluorescence resonance energy transfer (FRET) peptide as an MMP substrate. In the intact FRET peptide, the fluorescence of 5-FAM is quenched by QXL 520. Upon cleavage into two separate fragments by MMPs, the fluorescence of 5-FAM is recovered, and can be monitored at excitation/emission wavelengths=490 nm/520 nm. The assays are performed in a convenient 96-well or 384-well microplate format.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 414.43, ALogP 2.94, HBA 7, HBD 3, PSA 138.27, QED 0.4
Compound (SMILES): Cc1noc(-c2cc3cc(-c4nc(C(=O)NCc5cccnc5)[nH]c4C)ccc3[nH]2)n1
InChIKey: HYCIRRDFINILLR-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33435
Assay: Biological Assay: The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit uses a 5-FAM/QXL 520 fluorescence resonance energy transfer (FRET) peptide as an MMP substrate. In the intact FRET peptide, the fluorescence of 5-FAM is quenched by QXL 520. Upon cleavage into two separate fragments by MMPs, the fluorescence of 5-FAM is recovered, and can be monitored at excitation/emission wavelengths=490 nm/520 nm. The assays are performed in a convenient 96-well or 384-well microplate format.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 413.44, ALogP 3.55, HBA 6, HBD 3, PSA 125.38, QED 0.4
Compound (SMILES): Cc1noc(-c2cc3cc(-c4nc(C(=O)NCc5ccno5)[nH]c4C)ccc3[nH]2)n1
InChIKey: MZWABMLKERRCLG-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33435
Assay: Biological Assay: The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit uses a 5-FAM/QXL 520 fluorescence resonance energy transfer (FRET) peptide as an MMP substrate. In the intact FRET peptide, the fluorescence of 5-FAM is quenched by QXL 520. Upon cleavage into two separate fragments by MMPs, the fluorescence of 5-FAM is recovered, and can be monitored at excitation/emission wavelengths=490 nm/520 nm. The assays are performed in a convenient 96-well or 384-well microplate format.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 403.4, ALogP 3.14, HBA 7, HBD 3, PSA 138.52, QED 0.41
Compound (SMILES): CCOC(=O)c1cc2cc(-c3ccnc(C(=O)NCc4ccc(C(=O)O)cc4)c3)ccc2[nH]1
InChIKey: ZKWIVWMUPDDWHD-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33435
Assay: Biological Assay: The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit uses a 5-FAM/QXL 520 fluorescence resonance energy transfer (FRET) peptide as an MMP substrate. In the intact FRET peptide, the fluorescence of 5-FAM is quenched by QXL 520. Upon cleavage into two separate fragments by MMPs, the fluorescence of 5-FAM is recovered, and can be monitored at excitation/emission wavelengths=490 nm/520 nm. The assays are performed in a convenient 96-well or 384-well microplate format.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 443.46, ALogP 4.03, HBA 5, HBD 3, PSA 121.38, QED 0.37
Compound (SMILES): Cn1nc(C(=O)NCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]c(-c3ccncc3)cc2c1
InChIKey: KHBDSUQMGXRFJV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33435
Assay: Biological Assay: The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit uses a 5-FAM/QXL 520 fluorescence resonance energy transfer (FRET) peptide as an MMP substrate. In the intact FRET peptide, the fluorescence of 5-FAM is quenched by QXL 520. Upon cleavage into two separate fragments by MMPs, the fluorescence of 5-FAM is recovered, and can be monitored at excitation/emission wavelengths=490 nm/520 nm. The assays are performed in a convenient 96-well or 384-well microplate format.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 451.49, ALogP 4.26, HBA 5, HBD 3, PSA 112.9, QED 0.36
Compound (SMILES): Cn1nc(C(=O)NCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]c(-c3ccncn3)cc2c1
InChIKey: KKGIOTGZGPDLRO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33435
Assay: Biological Assay: The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit uses a 5-FAM/QXL 520 fluorescence resonance energy transfer (FRET) peptide as an MMP substrate. In the intact FRET peptide, the fluorescence of 5-FAM is quenched by QXL 520. Upon cleavage into two separate fragments by MMPs, the fluorescence of 5-FAM is recovered, and can be monitored at excitation/emission wavelengths=490 nm/520 nm. The assays are performed in a convenient 96-well or 384-well microplate format.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 452.47, ALogP 3.65, HBA 6, HBD 3, PSA 125.79, QED 0.36
Compound (SMILES): Cc1noc(-c2cc3cc(-c4nc(C(=O)NCc5cc(C)on5)[nH]c4C)ccc3[nH]2)n1
InChIKey: SGUBRKJWQPQLJZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33435
Assay: Biological Assay: The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit uses a 5-FAM/QXL 520 fluorescence resonance energy transfer (FRET) peptide as an MMP substrate. In the intact FRET peptide, the fluorescence of 5-FAM is quenched by QXL 520. Upon cleavage into two separate fragments by MMPs, the fluorescence of 5-FAM is recovered, and can be monitored at excitation/emission wavelengths=490 nm/520 nm. The assays are performed in a convenient 96-well or 384-well microplate format.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 417.43, ALogP 3.45, HBA 7, HBD 3, PSA 138.52, QED 0.4
Compound (SMILES): Cc1noc(-c2cc3cc(-c4nc(C(=O)NCc5noc(C)n5)[nH]c4C)ccc3[nH]2)n1
InChIKey: VTUANGHXEQWBQC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33435
Assay: Biological Assay: The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit uses a 5-FAM/QXL 520 fluorescence resonance energy transfer (FRET) peptide as an MMP substrate. In the intact FRET peptide, the fluorescence of 5-FAM is quenched by QXL 520. Upon cleavage into two separate fragments by MMPs, the fluorescence of 5-FAM is recovered, and can be monitored at excitation/emission wavelengths=490 nm/520 nm. The assays are performed in a convenient 96-well or 384-well microplate format.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 418.42, ALogP 2.85, HBA 8, HBD 3, PSA 151.41, QED 0.39
Compound (SMILES): Cc1noc(-c2cc3cc(-c4nc(C(=O)NCc5ccnc(C#N)c5)[nH]c4C)ccc3[nH]2)n1
InChIKey: FEWRWTWNQVIGQY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33435
Assay: Biological Assay: The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit uses a 5-FAM/QXL 520 fluorescence resonance energy transfer (FRET) peptide as an MMP substrate. In the intact FRET peptide, the fluorescence of 5-FAM is quenched by QXL 520. Upon cleavage into two separate fragments by MMPs, the fluorescence of 5-FAM is recovered, and can be monitored at excitation/emission wavelengths=490 nm/520 nm. The assays are performed in a convenient 96-well or 384-well microplate format.
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 438.45, ALogP 3.42, HBA 7, HBD 3, PSA 149.17, QED 0.38
Compound (SMILES): Cc1noc(-c2cc3cc(-c4nc(C(=O)NCC5CCOCC5)[nH]c4C)ccc3[nH]2)n1
InChIKey: CSHVOGDCWJKKII-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33435
Assay: Biological Assay: The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit uses a 5-FAM/QXL 520 fluorescence resonance energy transfer (FRET) peptide as an MMP substrate. In the intact FRET peptide, the fluorescence of 5-FAM is quenched by QXL 520. Upon cleavage into two separate fragments by MMPs, the fluorescence of 5-FAM is recovered, and can be monitored at excitation/emission wavelengths=490 nm/520 nm. The assays are performed in a convenient 96-well or 384-well microplate format.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 420.47, ALogP 3.38, HBA 6, HBD 3, PSA 121.72, QED 0.45
Compound (SMILES): Cc1noc(-c2cc3cc(-c4nc(C(=O)NCc5ccnnc5)[nH]c4C)ccc3[nH]2)n1
InChIKey: QMLBTVKIOUTLNL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33435
Assay: Biological Assay: The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit uses a 5-FAM/QXL 520 fluorescence resonance energy transfer (FRET) peptide as an MMP substrate. In the intact FRET peptide, the fluorescence of 5-FAM is quenched by QXL 520. Upon cleavage into two separate fragments by MMPs, the fluorescence of 5-FAM is recovered, and can be monitored at excitation/emission wavelengths=490 nm/520 nm. The assays are performed in a convenient 96-well or 384-well microplate format.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 414.43, ALogP 2.94, HBA 7, HBD 3, PSA 138.27, QED 0.4
Compound (SMILES): Cc1noc(-c2cc3cc(-c4nc(C(=O)NCc5ccnc(N)c5)[nH]c4C)ccc3[nH]2)n1
InChIKey: OPWZHRGHDVTLOM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33435
Assay: Biological Assay: The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit uses a 5-FAM/QXL 520 fluorescence resonance energy transfer (FRET) peptide as an MMP substrate. In the intact FRET peptide, the fluorescence of 5-FAM is quenched by QXL 520. Upon cleavage into two separate fragments by MMPs, the fluorescence of 5-FAM is recovered, and can be monitored at excitation/emission wavelengths=490 nm/520 nm. The assays are performed in a convenient 96-well or 384-well microplate format.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 428.46, ALogP 3.13, HBA 7, HBD 4, PSA 151.4, QED 0.34
Compound (SMILES): Cn1cc(-c2cc3cc(-c4cc(C(=O)NCc5ccc(C(=O)O)cc5)nn4C)ccc3[nH]2)cn1
InChIKey: ZKUUWCIMRRJHMV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33435
Assay: Biological Assay: The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit uses a 5-FAM/QXL 520 fluorescence resonance energy transfer (FRET) peptide as an MMP substrate. In the intact FRET peptide, the fluorescence of 5-FAM is quenched by QXL 520. Upon cleavage into two separate fragments by MMPs, the fluorescence of 5-FAM is recovered, and can be monitored at excitation/emission wavelengths=490 nm/520 nm. The assays are performed in a convenient 96-well or 384-well microplate format.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 454.49, ALogP 3.6, HBA 6, HBD 3, PSA 117.83, QED 0.36
Compound (SMILES): Cn1nc(C(=O)NCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]c(-c3ncccn3)cc2c1
InChIKey: LQGGGMNYWAAXAT-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33435
Assay: Biological Assay: The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit uses a 5-FAM/QXL 520 fluorescence resonance energy transfer (FRET) peptide as an MMP substrate. In the intact FRET peptide, the fluorescence of 5-FAM is quenched by QXL 520. Upon cleavage into two separate fragments by MMPs, the fluorescence of 5-FAM is recovered, and can be monitored at excitation/emission wavelengths=490 nm/520 nm. The assays are performed in a convenient 96-well or 384-well microplate format.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 452.47, ALogP 3.65, HBA 6, HBD 3, PSA 125.79, QED 0.36
Compound (SMILES): Cc1noc(-c2cc3cc(-c4nc(C(=O)NCC5COCCO5)[nH]c4C)ccc3[nH]2)n1
InChIKey: IEJLDQDLJZGGHB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33435
Assay: Biological Assay: The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit uses a 5-FAM/QXL 520 fluorescence resonance energy transfer (FRET) peptide as an MMP substrate. In the intact FRET peptide, the fluorescence of 5-FAM is quenched by QXL 520. Upon cleavage into two separate fragments by MMPs, the fluorescence of 5-FAM is recovered, and can be monitored at excitation/emission wavelengths=490 nm/520 nm. The assays are performed in a convenient 96-well or 384-well microplate format.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 422.45, ALogP 2.37, HBA 7, HBD 3, PSA 130.95, QED 0.45
Compound (SMILES): Cc1noc(-c2cc3cc(-c4nc(C(=O)NCc5ccc(C#N)cc5)[nH]c4C)ccc3[nH]2)n1
InChIKey: UCPAZUWZHAYDFX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33435
Assay: Biological Assay: The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit uses a 5-FAM/QXL 520 fluorescence resonance energy transfer (FRET) peptide as an MMP substrate. In the intact FRET peptide, the fluorescence of 5-FAM is quenched by QXL 520. Upon cleavage into two separate fragments by MMPs, the fluorescence of 5-FAM is recovered, and can be monitored at excitation/emission wavelengths=490 nm/520 nm. The assays are performed in a convenient 96-well or 384-well microplate format.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 437.46, ALogP 4.03, HBA 6, HBD 3, PSA 136.28, QED 0.38
Compound (SMILES): Cc1noc(-c2cc3cc(-c4nc(C(=O)NCc5cccs5)[nH]c4C)ccc3[nH]2)n1
InChIKey: PHXFQFHOHIWIBW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33435
Assay: Biological Assay: The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit uses a 5-FAM/QXL 520 fluorescence resonance energy transfer (FRET) peptide as an MMP substrate. In the intact FRET peptide, the fluorescence of 5-FAM is quenched by QXL 520. Upon cleavage into two separate fragments by MMPs, the fluorescence of 5-FAM is recovered, and can be monitored at excitation/emission wavelengths=490 nm/520 nm. The assays are performed in a convenient 96-well or 384-well microplate format.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 418.48, ALogP 4.22, HBA 6, HBD 3, PSA 112.49, QED 0.4
Compound (SMILES): CCOC(=O)c1cc2cc(-c3nc(C(=O)NCc4ccncc4)[nH]c3C)ccc2[nH]1
InChIKey: LOYMWGWTHCOYLD-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33435
Assay: Biological Assay: The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit uses a 5-FAM/QXL 520 fluorescence resonance energy transfer (FRET) peptide as an MMP substrate. In the intact FRET peptide, the fluorescence of 5-FAM is quenched by QXL 520. Upon cleavage into two separate fragments by MMPs, the fluorescence of 5-FAM is recovered, and can be monitored at excitation/emission wavelengths=490 nm/520 nm. The assays are performed in a convenient 96-well or 384-well microplate format.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 403.44, ALogP 3.37, HBA 5, HBD 3, PSA 112.76, QED 0.43
Compound (SMILES): Cc1noc(-c2cc3cc(-c4nc(C(=O)NCc5ccccc5)[nH]c4C)ccc3[nH]2)n1
InChIKey: OTCVXOMPERIAJG-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33435
Assay: Biological Assay: The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit uses a 5-FAM/QXL 520 fluorescence resonance energy transfer (FRET) peptide as an MMP substrate. In the intact FRET peptide, the fluorescence of 5-FAM is quenched by QXL 520. Upon cleavage into two separate fragments by MMPs, the fluorescence of 5-FAM is recovered, and can be monitored at excitation/emission wavelengths=490 nm/520 nm. The assays are performed in a convenient 96-well or 384-well microplate format.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 412.45, ALogP 4.15, HBA 5, HBD 3, PSA 112.49, QED 0.4
Compound (SMILES): Cc1noc(-c2cc3cc(-c4nc(C(=O)NCc5nccs5)[nH]c4C)ccc3[nH]2)n1
InChIKey: WVBUMAZAVZFRDK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33435
Assay: Biological Assay: The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit uses a 5-FAM/QXL 520 fluorescence resonance energy transfer (FRET) peptide as an MMP substrate. In the intact FRET peptide, the fluorescence of 5-FAM is quenched by QXL 520. Upon cleavage into two separate fragments by MMPs, the fluorescence of 5-FAM is recovered, and can be monitored at excitation/emission wavelengths=490 nm/520 nm. The assays are performed in a convenient 96-well or 384-well microplate format.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 419.47, ALogP 3.61, HBA 7, HBD 3, PSA 125.38, QED 0.4
Compound (SMILES): Cc1noc(-c2cc3cc(-c4nc(C(=O)NCc5ccc(N)nc5)[nH]c4C)ccc3[nH]2)n1
InChIKey: LTEKTKPVQLUBRW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33435
Assay: Biological Assay: The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit uses a 5-FAM/QXL 520 fluorescence resonance energy transfer (FRET) peptide as an MMP substrate. In the intact FRET peptide, the fluorescence of 5-FAM is quenched by QXL 520. Upon cleavage into two separate fragments by MMPs, the fluorescence of 5-FAM is recovered, and can be monitored at excitation/emission wavelengths=490 nm/520 nm. The assays are performed in a convenient 96-well or 384-well microplate format.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 428.46, ALogP 3.13, HBA 7, HBD 4, PSA 151.4, QED 0.34
Compound (SMILES): Cn1nc(C(=O)NCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]c(-c3ccnc(F)c3)cc2c1
InChIKey: HPBSGHQXVPAVMT-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33435
Assay: Biological Assay: The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit uses a 5-FAM/QXL 520 fluorescence resonance energy transfer (FRET) peptide as an MMP substrate. In the intact FRET peptide, the fluorescence of 5-FAM is quenched by QXL 520. Upon cleavage into two separate fragments by MMPs, the fluorescence of 5-FAM is recovered, and can be monitored at excitation/emission wavelengths=490 nm/520 nm. The assays are performed in a convenient 96-well or 384-well microplate format.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 469.48, ALogP 4.4, HBA 5, HBD 3, PSA 112.9, QED 0.32
Compound (SMILES): Cc1noc(-c2cc3cc(-c4nc(C(=O)NCc5ccccn5)[nH]c4C)ccc3[nH]2)n1
InChIKey: GNZJBBKRFWJAFQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33435
Assay: Biological Assay: The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit uses a 5-FAM/QXL 520 fluorescence resonance energy transfer (FRET) peptide as an MMP substrate. In the intact FRET peptide, the fluorescence of 5-FAM is quenched by QXL 520. Upon cleavage into two separate fragments by MMPs, the fluorescence of 5-FAM is recovered, and can be monitored at excitation/emission wavelengths=490 nm/520 nm. The assays are performed in a convenient 96-well or 384-well microplate format.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 413.44, ALogP 3.55, HBA 6, HBD 3, PSA 125.38, QED 0.4
Compound (SMILES): Cc1noc(-c2cc3cc(-c4nc(C(=O)NCC5CCCO5)[nH]c4C)ccc3[nH]2)n1
InChIKey: XVRHEGHPYISRFU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33435
Assay: Biological Assay: The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit uses a 5-FAM/QXL 520 fluorescence resonance energy transfer (FRET) peptide as an MMP substrate. In the intact FRET peptide, the fluorescence of 5-FAM is quenched by QXL 520. Upon cleavage into two separate fragments by MMPs, the fluorescence of 5-FAM is recovered, and can be monitored at excitation/emission wavelengths=490 nm/520 nm. The assays are performed in a convenient 96-well or 384-well microplate format.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 406.45, ALogP 3.13, HBA 6, HBD 3, PSA 121.72, QED 0.47
Compound (SMILES): Cn1nc(C(=O)NCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]c(-c3cccnc3)cc2c1
InChIKey: IFTRAWSZKLIIEY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33435
Assay: Biological Assay: The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit uses a 5-FAM/QXL 520 fluorescence resonance energy transfer (FRET) peptide as an MMP substrate. In the intact FRET peptide, the fluorescence of 5-FAM is quenched by QXL 520. Upon cleavage into two separate fragments by MMPs, the fluorescence of 5-FAM is recovered, and can be monitored at excitation/emission wavelengths=490 nm/520 nm. The assays are performed in a convenient 96-well or 384-well microplate format.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 451.49, ALogP 4.26, HBA 5, HBD 3, PSA 112.9, QED 0.36
Compound (SMILES): Cc1noc(-c2cc3cc(-c4nc(C(=O)NCc5ccoc5)[nH]c4C)ccc3[nH]2)n1
InChIKey: AVFMXGXIWICDFU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33435
Assay: Biological Assay: The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit uses a 5-FAM/QXL 520 fluorescence resonance energy transfer (FRET) peptide as an MMP substrate. In the intact FRET peptide, the fluorescence of 5-FAM is quenched by QXL 520. Upon cleavage into two separate fragments by MMPs, the fluorescence of 5-FAM is recovered, and can be monitored at excitation/emission wavelengths=490 nm/520 nm. The assays are performed in a convenient 96-well or 384-well microplate format.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 402.41, ALogP 3.75, HBA 6, HBD 3, PSA 125.63, QED 0.41
Compound (SMILES): Cc1noc(-c2cc3cc(-c4cc(C(=O)NCc5ccncc5)nn4C)ccc3[nH]2)n1
InChIKey: YZBGNEFRYURCJC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33435
Assay: Biological Assay: The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit uses a 5-FAM/QXL 520 fluorescence resonance energy transfer (FRET) peptide as an MMP substrate. In the intact FRET peptide, the fluorescence of 5-FAM is quenched by QXL 520. Upon cleavage into two separate fragments by MMPs, the fluorescence of 5-FAM is recovered, and can be monitored at excitation/emission wavelengths=490 nm/520 nm. The assays are performed in a convenient 96-well or 384-well microplate format.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 413.44, ALogP 3.25, HBA 7, HBD 2, PSA 114.52, QED 0.46
Compound (SMILES): Cc1noc(-c2cc3cc(-c4nc(C(=O)NCc5nnc6n5CCC6)[nH]c4C)ccc3[nH]2)n1
InChIKey: KKVQZJUBFYFZEW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33435
Assay: Biological Assay: The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit uses a 5-FAM/QXL 520 fluorescence resonance energy transfer (FRET) peptide as an MMP substrate. In the intact FRET peptide, the fluorescence of 5-FAM is quenched by QXL 520. Upon cleavage into two separate fragments by MMPs, the fluorescence of 5-FAM is recovered, and can be monitored at excitation/emission wavelengths=490 nm/520 nm. The assays are performed in a convenient 96-well or 384-well microplate format.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 443.47, ALogP 2.69, HBA 8, HBD 3, PSA 143.2, QED 0.38
Compound (SMILES): Cc1noc(-c2cc3cc(-c4nc(C(=O)NC[C@@H]5CCCO5)[nH]c4C)ccc3[nH]2)n1
InChIKey: XVRHEGHPYISRFU-HNNXBMFYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33435
Assay: Biological Assay: The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit uses a 5-FAM/QXL 520 fluorescence resonance energy transfer (FRET) peptide as an MMP substrate. In the intact FRET peptide, the fluorescence of 5-FAM is quenched by QXL 520. Upon cleavage into two separate fragments by MMPs, the fluorescence of 5-FAM is recovered, and can be monitored at excitation/emission wavelengths=490 nm/520 nm. The assays are performed in a convenient 96-well or 384-well microplate format.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 406.45, ALogP 3.13, HBA 6, HBD 3, PSA 121.72, QED 0.47
Compound (SMILES): Cc1noc(-c2cc3cc(-c4cc(C(=O)NCc5ccnc(Cl)c5)nn4C)ccc3[nH]2)n1
InChIKey: OBIIEQYOFSKAID-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33435
Assay: Biological Assay: The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit uses a 5-FAM/QXL 520 fluorescence resonance energy transfer (FRET) peptide as an MMP substrate. In the intact FRET peptide, the fluorescence of 5-FAM is quenched by QXL 520. Upon cleavage into two separate fragments by MMPs, the fluorescence of 5-FAM is recovered, and can be monitored at excitation/emission wavelengths=490 nm/520 nm. The assays are performed in a convenient 96-well or 384-well microplate format.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 447.89, ALogP 3.91, HBA 7, HBD 2, PSA 114.52, QED 0.39
Compound (SMILES): Cc1noc(-c2cc3cc(-c4nc(C(=O)NCCN5CCOCC5)[nH]c4C)ccc3[nH]2)n1
InChIKey: CMKWGMNMXRXSCJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33435
Assay: Biological Assay: The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit uses a 5-FAM/QXL 520 fluorescence resonance energy transfer (FRET) peptide as an MMP substrate. In the intact FRET peptide, the fluorescence of 5-FAM is quenched by QXL 520. Upon cleavage into two separate fragments by MMPs, the fluorescence of 5-FAM is recovered, and can be monitored at excitation/emission wavelengths=490 nm/520 nm. The assays are performed in a convenient 96-well or 384-well microplate format.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 435.49, ALogP 2.29, HBA 7, HBD 3, PSA 124.96, QED 0.42
Compound (SMILES): Cc1noc(-c2cc3cc(-c4nc(C(=O)NC[C@H]5CCCO5)[nH]c4C)ccc3[nH]2)n1
InChIKey: XVRHEGHPYISRFU-OAHLLOKOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33435
Assay: Biological Assay: The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit uses a 5-FAM/QXL 520 fluorescence resonance energy transfer (FRET) peptide as an MMP substrate. In the intact FRET peptide, the fluorescence of 5-FAM is quenched by QXL 520. Upon cleavage into two separate fragments by MMPs, the fluorescence of 5-FAM is recovered, and can be monitored at excitation/emission wavelengths=490 nm/520 nm. The assays are performed in a convenient 96-well or 384-well microplate format.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 406.45, ALogP 3.13, HBA 6, HBD 3, PSA 121.72, QED 0.47
Compound (SMILES): Cc1noc(-c2cc3cc(-c4nc(C(=O)NCC5CCCCO5)[nH]c4C)ccc3[nH]2)n1
InChIKey: BOCJJCQBJHJSJO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33435
Assay: Biological Assay: The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit uses a 5-FAM/QXL 520 fluorescence resonance energy transfer (FRET) peptide as an MMP substrate. In the intact FRET peptide, the fluorescence of 5-FAM is quenched by QXL 520. Upon cleavage into two separate fragments by MMPs, the fluorescence of 5-FAM is recovered, and can be monitored at excitation/emission wavelengths=490 nm/520 nm. The assays are performed in a convenient 96-well or 384-well microplate format.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 420.47, ALogP 3.52, HBA 6, HBD 3, PSA 121.72, QED 0.45