lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1nc2ccccc2n([C@H]2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O
InChIKey: PHCGRHWCZTTYDG-AERCQKQUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Radioligand Binding Assay: Radioligand dose displacement assays used 0.4-0.8nM [3H]-U69,593 (NEN; 40 Ci/mmole) with 10-20 ug membrane protein (recombinant kappa opioid receptor expressed in HEK 293 cells; in-house prep) in a final volume of 200 uL binding buffer (5% DMSO, 50mM Trizma base, pH 7.4). Non-specific binding was determined in the presence of 10 uM unlabeled naloxone or U69,593. All reactions were performed in 96-well polypropylene plates for 1 h at a temperature of about 25C. Binding reactions were determined by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma). Harvesting was performed using a 96-well tissue harvester (Packard) followed by five filtration washes with 200uL ice-cold binding buffer. Filter plates were subsequently dried at 50C for 1-2 hours. Fifty uL/well scintillation cocktail (MicroScint20, Packard) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 437.58, ALogP 4.85, HBA 6, HBD 0, PSA 64.43, QED 0.64
Compound (SMILES): O=C(O)c1nc2ccccc2n([C@H]2C[C@H]3CC[C@@H](C2)N3C2Cc3cccc4cccc2c34)c1=O
InChIKey: BLRAGFCKLNHBLG-VSAVNLLRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Radioligand Binding Assay: Radioligand dose displacement assays used 0.4-0.8nM [3H]-U69,593 (NEN; 40 Ci/mmole) with 10-20 ug membrane protein (recombinant kappa opioid receptor expressed in HEK 293 cells; in-house prep) in a final volume of 200 uL binding buffer (5% DMSO, 50mM Trizma base, pH 7.4). Non-specific binding was determined in the presence of 10 uM unlabeled naloxone or U69,593. All reactions were performed in 96-well polypropylene plates for 1 h at a temperature of about 25C. Binding reactions were determined by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma). Harvesting was performed using a 96-well tissue harvester (Packard) followed by five filtration washes with 200uL ice-cold binding buffer. Filter plates were subsequently dried at 50C for 1-2 hours. Fifty uL/well scintillation cocktail (MicroScint20, Packard) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 451.53, ALogP 4.71, HBA 5, HBD 1, PSA 75.43, QED 0.49
Compound (SMILES): CC1(N2CCC(n3c(=O)c(C(=O)O)nc4ccccc43)CC2)CCCCCCC1
InChIKey: RZCYRGAAFXTVPD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Radioligand Binding Assay: Radioligand dose displacement assays used 0.4-0.8nM [3H]-U69,593 (NEN; 40 Ci/mmole) with 10-20 ug membrane protein (recombinant kappa opioid receptor expressed in HEK 293 cells; in-house prep) in a final volume of 200 uL binding buffer (5% DMSO, 50mM Trizma base, pH 7.4). Non-specific binding was determined in the presence of 10 uM unlabeled naloxone or U69,593. All reactions were performed in 96-well polypropylene plates for 1 h at a temperature of about 25C. Binding reactions were determined by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma). Harvesting was performed using a 96-well tissue harvester (Packard) followed by five filtration washes with 200uL ice-cold binding buffer. Filter plates were subsequently dried at 50C for 1-2 hours. Fifty uL/well scintillation cocktail (MicroScint20, Packard) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: Ki = 1116 nM (pChEMBL 5.949999809265137)
Descriptors: MW 397.52, ALogP 4.23, HBA 5, HBD 1, PSA 75.43, QED 0.84
Compound (SMILES): CC12CC3CC(C)(C1)CC(N1[C@@H]4CC[C@H]1C[C@@H](n1c(=O)c(C(=O)O)nc5ccccc51)C4)(C3)C2
InChIKey: DUDXAOUGIMVJPT-JZPJOJOISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Radioligand Binding Assay: Radioligand dose displacement assays used 0.4-0.8nM [3H]-U69,593 (NEN; 40 Ci/mmole) with 10-20 ug membrane protein (recombinant kappa opioid receptor expressed in HEK 293 cells; in-house prep) in a final volume of 200 uL binding buffer (5% DMSO, 50mM Trizma base, pH 7.4). Non-specific binding was determined in the presence of 10 uM unlabeled naloxone or U69,593. All reactions were performed in 96-well polypropylene plates for 1 h at a temperature of about 25C. Binding reactions were determined by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma). Harvesting was performed using a 96-well tissue harvester (Packard) followed by five filtration washes with 200uL ice-cold binding buffer. Filter plates were subsequently dried at 50C for 1-2 hours. Fifty uL/well scintillation cocktail (MicroScint20, Packard) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 461.61, ALogP 5.01, HBA 5, HBD 1, PSA 75.43, QED 0.7
Compound (SMILES): O=C(O)c1nc2ccccc2n([C@H]2C[C@H]3CCC[C@@H](C2)N3C23CC4CC(CC(C4)C2)C3)c1=O
InChIKey: AVCYHJJDUBPVJN-ORRRZOFSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Radioligand Binding Assay: Radioligand dose displacement assays used 0.4-0.8nM [3H]-U69,593 (NEN; 40 Ci/mmole) with 10-20 ug membrane protein (recombinant kappa opioid receptor expressed in HEK 293 cells; in-house prep) in a final volume of 200 uL binding buffer (5% DMSO, 50mM Trizma base, pH 7.4). Non-specific binding was determined in the presence of 10 uM unlabeled naloxone or U69,593. All reactions were performed in 96-well polypropylene plates for 1 h at a temperature of about 25C. Binding reactions were determined by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma). Harvesting was performed using a 96-well tissue harvester (Packard) followed by five filtration washes with 200uL ice-cold binding buffer. Filter plates were subsequently dried at 50C for 1-2 hours. Fifty uL/well scintillation cocktail (MicroScint20, Packard) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: Ki = 5625 nM (pChEMBL 5.25)
Descriptors: MW 447.58, ALogP 4.62, HBA 5, HBD 1, PSA 75.43, QED 0.74
Compound (SMILES): CCCC1(N2CCC(n3c(=O)c(C(=O)O)nc4ccccc43)CC2)CCCCCCC1
InChIKey: OWUVDCOEBMKTTI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Radioligand Binding Assay: Radioligand dose displacement assays used 0.4-0.8nM [3H]-U69,593 (NEN; 40 Ci/mmole) with 10-20 ug membrane protein (recombinant kappa opioid receptor expressed in HEK 293 cells; in-house prep) in a final volume of 200 uL binding buffer (5% DMSO, 50mM Trizma base, pH 7.4). Non-specific binding was determined in the presence of 10 uM unlabeled naloxone or U69,593. All reactions were performed in 96-well polypropylene plates for 1 h at a temperature of about 25C. Binding reactions were determined by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma). Harvesting was performed using a 96-well tissue harvester (Packard) followed by five filtration washes with 200uL ice-cold binding buffer. Filter plates were subsequently dried at 50C for 1-2 hours. Fifty uL/well scintillation cocktail (MicroScint20, Packard) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: Ki = 3272 nM (pChEMBL 5.489999771118164)
Descriptors: MW 425.57, ALogP 5.01, HBA 5, HBD 1, PSA 75.43, QED 0.73
Compound (SMILES): O=C(O)N[C@@H]1CCN(c2nc3ccccc3n([C@H]3C[C@H]4CC[C@@H](C3)N4C3CCCCCCC3)c2=O)C1
InChIKey: YDEZZAACRNBRNC-LGKPFJOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Radioligand Binding Assay: Radioligand dose displacement assays used 0.4-0.8nM [3H]-U69,593 (NEN; 40 Ci/mmole) with 10-20 ug membrane protein (recombinant kappa opioid receptor expressed in HEK 293 cells; in-house prep) in a final volume of 200 uL binding buffer (5% DMSO, 50mM Trizma base, pH 7.4). Non-specific binding was determined in the presence of 10 uM unlabeled naloxone or U69,593. All reactions were performed in 96-well polypropylene plates for 1 h at a temperature of about 25C. Binding reactions were determined by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma). Harvesting was performed using a 96-well tissue harvester (Packard) followed by five filtration washes with 200uL ice-cold binding buffer. Filter plates were subsequently dried at 50C for 1-2 hours. Fifty uL/well scintillation cocktail (MicroScint20, Packard) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: Ki = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 493.65, ALogP 4.52, HBA 6, HBD 2, PSA 90.7, QED 0.65
Compound (SMILES): O=C(O)c1ccncc1Nc1nc2ccccc2n([C@H]2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O
InChIKey: DWTBFGDZLWSCIU-ZBYYUNFXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Radioligand Binding Assay: Radioligand dose displacement assays used 0.4-0.8nM [3H]-U69,593 (NEN; 40 Ci/mmole) with 10-20 ug membrane protein (recombinant kappa opioid receptor expressed in HEK 293 cells; in-house prep) in a final volume of 200 uL binding buffer (5% DMSO, 50mM Trizma base, pH 7.4). Non-specific binding was determined in the presence of 10 uM unlabeled naloxone or U69,593. All reactions were performed in 96-well polypropylene plates for 1 h at a temperature of about 25C. Binding reactions were determined by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma). Harvesting was performed using a 96-well tissue harvester (Packard) followed by five filtration washes with 200uL ice-cold binding buffer. Filter plates were subsequently dried at 50C for 1-2 hours. Fifty uL/well scintillation cocktail (MicroScint20, Packard) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: Ki = 64.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 501.63, ALogP 5.51, HBA 7, HBD 2, PSA 100.35, QED 0.48
Compound (SMILES): CN(C(=O)O)[C@@H]1CCN(c2nc3ccccc3n([C@H]3C[C@H]4CC[C@@H](C3)N4C3CCCCCCC3)c2=O)C1
InChIKey: FXKALKNRYIIAAQ-QPXUXIHVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Radioligand Binding Assay: Radioligand dose displacement assays used 0.4-0.8nM [3H]-U69,593 (NEN; 40 Ci/mmole) with 10-20 ug membrane protein (recombinant kappa opioid receptor expressed in HEK 293 cells; in-house prep) in a final volume of 200 uL binding buffer (5% DMSO, 50mM Trizma base, pH 7.4). Non-specific binding was determined in the presence of 10 uM unlabeled naloxone or U69,593. All reactions were performed in 96-well polypropylene plates for 1 h at a temperature of about 25C. Binding reactions were determined by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma). Harvesting was performed using a 96-well tissue harvester (Packard) followed by five filtration washes with 200uL ice-cold binding buffer. Filter plates were subsequently dried at 50C for 1-2 hours. Fifty uL/well scintillation cocktail (MicroScint20, Packard) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: Ki = 223.4 nM (pChEMBL 6.650000095367432)
Descriptors: MW 507.68, ALogP 4.87, HBA 6, HBD 1, PSA 81.91, QED 0.64
Compound (SMILES): CC(C)(C)CC(C)(C)N1[C@@H]2CC[C@H]1C[C@@H](n1c(=O)c(C(=O)O)nc3ccccc31)C2
InChIKey: HHCJIYRNYPEVBO-FVQHAEBGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Radioligand Binding Assay: Radioligand dose displacement assays used 0.4-0.8nM [3H]-U69,593 (NEN; 40 Ci/mmole) with 10-20 ug membrane protein (recombinant kappa opioid receptor expressed in HEK 293 cells; in-house prep) in a final volume of 200 uL binding buffer (5% DMSO, 50mM Trizma base, pH 7.4). Non-specific binding was determined in the presence of 10 uM unlabeled naloxone or U69,593. All reactions were performed in 96-well polypropylene plates for 1 h at a temperature of about 25C. Binding reactions were determined by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma). Harvesting was performed using a 96-well tissue harvester (Packard) followed by five filtration washes with 200uL ice-cold binding buffer. Filter plates were subsequently dried at 50C for 1-2 hours. Fifty uL/well scintillation cocktail (MicroScint20, Packard) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: Ki = 16760 nM (pChEMBL 4.78000020980835)
Descriptors: MW 411.55, ALogP 4.48, HBA 5, HBD 1, PSA 75.43, QED 0.8
Compound (SMILES): O=C(O)c1nc2ccccc2n([C@H]2C[C@H]3CCC[C@@H](C2)N3C2CCCCCCCCC2)c1=O
InChIKey: JYWAYLYJDRFBDG-ZBYYUNFXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Radioligand Binding Assay: Radioligand dose displacement assays used 0.4-0.8nM [3H]-U69,593 (NEN; 40 Ci/mmole) with 10-20 ug membrane protein (recombinant kappa opioid receptor expressed in HEK 293 cells; in-house prep) in a final volume of 200 uL binding buffer (5% DMSO, 50mM Trizma base, pH 7.4). Non-specific binding was determined in the presence of 10 uM unlabeled naloxone or U69,593. All reactions were performed in 96-well polypropylene plates for 1 h at a temperature of about 25C. Binding reactions were determined by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma). Harvesting was performed using a 96-well tissue harvester (Packard) followed by five filtration washes with 200uL ice-cold binding buffer. Filter plates were subsequently dried at 50C for 1-2 hours. Fifty uL/well scintillation cocktail (MicroScint20, Packard) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: Ki = 565 nM (pChEMBL 6.25)
Descriptors: MW 451.61, ALogP 5.55, HBA 5, HBD 1, PSA 75.43, QED 0.66
Compound (SMILES): O=C(O)c1nc2ccccc2n([C@H]2C[C@H]3CCC[C@@H](C2)N3C2CCCCCCCC2)c1=O
InChIKey: DHJUSKQUIFRIEU-AERCQKQUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Radioligand Binding Assay: Radioligand dose displacement assays used 0.4-0.8nM [3H]-U69,593 (NEN; 40 Ci/mmole) with 10-20 ug membrane protein (recombinant kappa opioid receptor expressed in HEK 293 cells; in-house prep) in a final volume of 200 uL binding buffer (5% DMSO, 50mM Trizma base, pH 7.4). Non-specific binding was determined in the presence of 10 uM unlabeled naloxone or U69,593. All reactions were performed in 96-well polypropylene plates for 1 h at a temperature of about 25C. Binding reactions were determined by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma). Harvesting was performed using a 96-well tissue harvester (Packard) followed by five filtration washes with 200uL ice-cold binding buffer. Filter plates were subsequently dried at 50C for 1-2 hours. Fifty uL/well scintillation cocktail (MicroScint20, Packard) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: Ki = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 437.58, ALogP 5.16, HBA 5, HBD 1, PSA 75.43, QED 0.72
Compound (SMILES): O=C(O)c1nc2ccccc2n([C@H]2C[C@H]3CCC[C@@H](C2)N3C2C3CCCC2CCC3)c1=O
InChIKey: HVVGCAGODOFDPL-DQXUHPMDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Radioligand Binding Assay: Radioligand dose displacement assays used 0.4-0.8nM [3H]-U69,593 (NEN; 40 Ci/mmole) with 10-20 ug membrane protein (recombinant kappa opioid receptor expressed in HEK 293 cells; in-house prep) in a final volume of 200 uL binding buffer (5% DMSO, 50mM Trizma base, pH 7.4). Non-specific binding was determined in the presence of 10 uM unlabeled naloxone or U69,593. All reactions were performed in 96-well polypropylene plates for 1 h at a temperature of about 25C. Binding reactions were determined by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma). Harvesting was performed using a 96-well tissue harvester (Packard) followed by five filtration washes with 200uL ice-cold binding buffer. Filter plates were subsequently dried at 50C for 1-2 hours. Fifty uL/well scintillation cocktail (MicroScint20, Packard) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: Ki = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 435.57, ALogP 4.62, HBA 5, HBD 1, PSA 75.43, QED 0.76
Compound (SMILES): O=C(O)c1nc2ccccc2n([C@H]2C[C@H]3CC[C@@H](C2)N3C2CCCCCCCCC2)c1=O
InChIKey: JWOVDSHVHCKWAK-AERCQKQUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Radioligand Binding Assay: Radioligand dose displacement assays used 0.4-0.8nM [3H]-U69,593 (NEN; 40 Ci/mmole) with 10-20 ug membrane protein (recombinant kappa opioid receptor expressed in HEK 293 cells; in-house prep) in a final volume of 200 uL binding buffer (5% DMSO, 50mM Trizma base, pH 7.4). Non-specific binding was determined in the presence of 10 uM unlabeled naloxone or U69,593. All reactions were performed in 96-well polypropylene plates for 1 h at a temperature of about 25C. Binding reactions were determined by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma). Harvesting was performed using a 96-well tissue harvester (Packard) followed by five filtration washes with 200uL ice-cold binding buffer. Filter plates were subsequently dried at 50C for 1-2 hours. Fifty uL/well scintillation cocktail (MicroScint20, Packard) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 437.58, ALogP 5.16, HBA 5, HBD 1, PSA 75.43, QED 0.72
Compound (SMILES): O=C(O)c1nc2ccccc2n([C@H]2C[C@H]3CC[C@@H](C2)N3C2C3CCCC2CCC3)c1=O
InChIKey: QJMXTKVQIOTTEI-PVHYDFKYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Radioligand Binding Assay: Radioligand dose displacement assays used 0.4-0.8nM [3H]-U69,593 (NEN; 40 Ci/mmole) with 10-20 ug membrane protein (recombinant kappa opioid receptor expressed in HEK 293 cells; in-house prep) in a final volume of 200 uL binding buffer (5% DMSO, 50mM Trizma base, pH 7.4). Non-specific binding was determined in the presence of 10 uM unlabeled naloxone or U69,593. All reactions were performed in 96-well polypropylene plates for 1 h at a temperature of about 25C. Binding reactions were determined by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma). Harvesting was performed using a 96-well tissue harvester (Packard) followed by five filtration washes with 200uL ice-cold binding buffer. Filter plates were subsequently dried at 50C for 1-2 hours. Fifty uL/well scintillation cocktail (MicroScint20, Packard) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: Ki = 1547 nM (pChEMBL 5.809999942779541)
Descriptors: MW 421.54, ALogP 4.23, HBA 5, HBD 1, PSA 75.43, QED 0.8
Compound (SMILES): O=C(O)c1nc2ccccc2n([C@H]2C[C@H]3CC[C@@H](C2)N3C2CCCCCCCC2)c1=O
InChIKey: QZUGBZBQZLROHE-PMOLBWCYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Radioligand Binding Assay: Radioligand dose displacement assays used 0.4-0.8nM [3H]-U69,593 (NEN; 40 Ci/mmole) with 10-20 ug membrane protein (recombinant kappa opioid receptor expressed in HEK 293 cells; in-house prep) in a final volume of 200 uL binding buffer (5% DMSO, 50mM Trizma base, pH 7.4). Non-specific binding was determined in the presence of 10 uM unlabeled naloxone or U69,593. All reactions were performed in 96-well polypropylene plates for 1 h at a temperature of about 25C. Binding reactions were determined by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma). Harvesting was performed using a 96-well tissue harvester (Packard) followed by five filtration washes with 200uL ice-cold binding buffer. Filter plates were subsequently dried at 50C for 1-2 hours. Fifty uL/well scintillation cocktail (MicroScint20, Packard) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: Ki = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 423.56, ALogP 4.77, HBA 5, HBD 1, PSA 75.43, QED 0.77
Compound (SMILES): O=C(NC(Cc1c[nH]cn1)C(=O)O)c1nc2ccccc2n([C@H]2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O
InChIKey: UABZPISCAICSOU-KTJHOKPASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Radioligand Binding Assay: Radioligand dose displacement assays used 0.4-0.8nM [3H]-U69,593 (NEN; 40 Ci/mmole) with 10-20 ug membrane protein (recombinant kappa opioid receptor expressed in HEK 293 cells; in-house prep) in a final volume of 200 uL binding buffer (5% DMSO, 50mM Trizma base, pH 7.4). Non-specific binding was determined in the presence of 10 uM unlabeled naloxone or U69,593. All reactions were performed in 96-well polypropylene plates for 1 h at a temperature of about 25C. Binding reactions were determined by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma). Harvesting was performed using a 96-well tissue harvester (Packard) followed by five filtration washes with 200uL ice-cold binding buffer. Filter plates were subsequently dried at 50C for 1-2 hours. Fifty uL/well scintillation cocktail (MicroScint20, Packard) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: Ki = 129.5 nM (pChEMBL 6.889999866485596)
Descriptors: MW 546.67, ALogP 3.83, HBA 7, HBD 3, PSA 133.21, QED 0.41
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)O)c1nc2ccccc2n([C@H]2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O
InChIKey: DJBBTDZPDUSNJJ-MIGYSTJESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Radioligand Binding Assay: Radioligand dose displacement assays used 0.4-0.8nM [3H]-U69,593 (NEN; 40 Ci/mmole) with 10-20 ug membrane protein (recombinant kappa opioid receptor expressed in HEK 293 cells; in-house prep) in a final volume of 200 uL binding buffer (5% DMSO, 50mM Trizma base, pH 7.4). Non-specific binding was determined in the presence of 10 uM unlabeled naloxone or U69,593. All reactions were performed in 96-well polypropylene plates for 1 h at a temperature of about 25C. Binding reactions were determined by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma). Harvesting was performed using a 96-well tissue harvester (Packard) followed by five filtration washes with 200uL ice-cold binding buffer. Filter plates were subsequently dried at 50C for 1-2 hours. Fifty uL/well scintillation cocktail (MicroScint20, Packard) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: Ki = 49.7 nM (pChEMBL 7.300000190734863)
Descriptors: MW 556.71, ALogP 5.1, HBA 6, HBD 2, PSA 104.53, QED 0.42
Compound (SMILES): CC(C)N1CC2C[C@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: HYTFHLKGMUVBOD-SBXXRYSUSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Binding Assay: Binding assay using NET, DAT and SERT enzyme.
Measurement: Ki = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 270.2, ALogP 3.98, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Clc1ccc(C23CC2CN(C2CC2)C3)cc1Cl
InChIKey: DLNQEYMDSOUAEK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding Assay: Binding assay using NET, DAT and SERT enzyme.
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 268.19, ALogP 3.73, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CC(C)(C)N1CC2CC2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: HUWILRCAXKHYEE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding Assay: Binding assay using NET, DAT and SERT enzyme.
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 284.23, ALogP 4.37, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN1CC2CC2(c2ccc(F)c(F)c2)C1
InChIKey: WXIVKHRXEAQSCE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding Assay: Binding assay using NET, DAT and SERT enzyme.
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 209.24, ALogP 2.17, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): Fc1ccc(C23CNCC2C3)cc1Cl
InChIKey: DJQGRQUSJZIZJM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding Assay: Binding assay using NET, DAT and SERT enzyme.
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 211.67, ALogP 2.34, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): CN1CC2CC2(c2ccc(F)c(Cl)c2)C1
InChIKey: MIRHDPAAZCWTAT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding Assay: Binding assay using NET, DAT and SERT enzyme.
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 225.69, ALogP 2.68, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): Cc1cc(C23CC2CN(C)C3)ccc1F
InChIKey: ZJDFOPYAGRPFLM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding Assay: Binding assay using NET, DAT and SERT enzyme.
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 205.28, ALogP 2.34, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): Cc1ccc(C23CC2CN(C)C3)cc1F
InChIKey: RKQIRCIDIAEOQG-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Binding Assay: Binding assay using NET, DAT and SERT enzyme.
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 205.28, ALogP 2.34, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): CN1CC2CC2(c2ccc3ccccc3c2)C1
InChIKey: COLJOGVSPPXZNW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding Assay: Binding assay using NET, DAT and SERT enzyme.
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 223.32, ALogP 3.04, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CN(CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1)C(=O)CCC[N+]1=c2cc3c(cc2CCC1)=Cc1ccc(N(C)C)cc1C3(C)C
InChIKey: YGMWYTAZFHVAQE-UHFFFAOYSA-O
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Mus musculus
UniProt: Q3ULW8
Assay: Biochemical Assay: The assay is based on the use of a probe of formula (IP) that binds to the NAD binding pocket and takes advantage of the significant change in the polarization signal observed upon binding of the probe to PARP-1, -2 and -3.The probe of formula (IP) was tested for its ability to bind FL PARP-1, -2 and -3 in a titration experiment. The assay performances were then evaluated (ZÃ¢ factor) as well as the displacement of the probe by its scaffold and known commercially available PARP inhibitors. In all of the experiments, the polarization signal was measured using a Saphire2 plate reader (Tecan). Data analysis was performed using Dynafit software. In particular, titration data were fitted to the following equilibria: Enzyme+probe <==> Complex Enzyme-probe, while displacement data were fitted to the following equilibria: Enzyme+probe <==> Complex Enzyme-probe, Enzyme+Compound <==> Complex Enzyme-Compound, whereby binding of probe and compound on the enzyme are mutually exclusive.
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 654.84, ALogP 4.53, HBA 4, HBD 2, PSA 88.52, QED 0.19
Compound (SMILES): CN(/N=C(/c1ccccc1)c1cccc(C(=O)c2ccccc2)c1)C(N)=S
InChIKey: WZWOSKAWLSAHCD-GFMRDNFCSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Biological Assay: Human liver Cathepsin B (Calbiochem) was pre-incubated with test compound at various concentrations for 5 minutes at 37C. The assay was initiated by addition of substrate Z-Arg-Arg-aminomethylcoumarin (Z-R-R-AMC Bacchem) and the final assay conditions were 1.1 nM cathepsin B, 60 uM Z-R-R-AMC, 126 mM sodium potassium phosphate pH 6.0 (Fisher), 0.3 mM EDTA (Omnipure), 2.7 mM DTT (Omnipure), 0.004% BRIJ 35 (Sigma), and 2.0% DMSO (Acros) in a final volume of 200 uL. Test compounds were serially diluted with DMSO and 0.01% BRIJ 35 to include a final concentration range of 20 uM to 10 pM. The reaction was monitored fluorometrically for 5 minutes at 37C. using black 96-well Corning 3686 assay microplates with a Thermo Fluoroskan Ascent FL microplate reader at excitation and emission filter wavelengths of 355 nm and 460 nm, respectively.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.48, ALogP 3.85, HBA 3, HBD 1, PSA 58.69, QED 0.32
Compound (SMILES): NC(=S)N/N=C(/c1ccc(F)cc1)c1cccc(C(=O)c2ccc(F)cc2)c1
InChIKey: SWNLGOQSAKPQHP-PLRJNAJWSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Biological Assay: Human liver Cathepsin B (Calbiochem) was pre-incubated with test compound at various concentrations for 5 minutes at 37C. The assay was initiated by addition of substrate Z-Arg-Arg-aminomethylcoumarin (Z-R-R-AMC Bacchem) and the final assay conditions were 1.1 nM cathepsin B, 60 uM Z-R-R-AMC, 126 mM sodium potassium phosphate pH 6.0 (Fisher), 0.3 mM EDTA (Omnipure), 2.7 mM DTT (Omnipure), 0.004% BRIJ 35 (Sigma), and 2.0% DMSO (Acros) in a final volume of 200 uL. Test compounds were serially diluted with DMSO and 0.01% BRIJ 35 to include a final concentration range of 20 uM to 10 pM. The reaction was monitored fluorometrically for 5 minutes at 37C. using black 96-well Corning 3686 assay microplates with a Thermo Fluoroskan Ascent FL microplate reader at excitation and emission filter wavelengths of 355 nm and 460 nm, respectively.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 3.78, HBA 3, HBD 2, PSA 67.48, QED 0.3
Compound (SMILES): COc1ccc(/C(=N/NC(N)=S)c2cccc(/C(=N/NC(N)=S)c3ccc(O)cc3)c2)cc1
InChIKey: SCMIRCLRIGLBMK-DSKJESRBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Biological Assay: Recombinant human procathepsin K was obtained from Enzo Life Sciences. Activation of the proenzyme was performed in 32.5 mM sodium acetate pH 3.5, EDTA 1 mM, NaCl 500 mM, human procathepsin K 5.5 uM, at room temperature. Activation times were optimized and varied between 35 and 150 minutes. Cathepsin K was preincubated with test compounds at various concentrations for 5 minutes at 25C. The assay was initiated by addition of substrate Z-Phe-Arg-aminomethylcoumarin ("Z-F-R-AMC" Bacchem) and the final assay conditions were 1.5 nM cathepsin K, 50 uM Z-F-R-AMC, 150 mM sodium acetate pH 5.5, 2.5 mM EDTA (Omnipure), 2.5 mM DTT (EMD), 0.01% BRIJ 35 (Sigma), and 4.0% DMSO (Acros). Test compounds were serially diluted with DMSO and water to include a final concentration range of 10 uM to 10 pM. The reaction was monitored fluorometrically for 5 minutes at 25C. using black 96-well Corning 3686 assay microplates with a Thermo Fluoroskan Ascent FL microplate reader.
Measurement: IC50 = 6162 nM (pChEMBL 5.210000038146973)
Descriptors: MW 478.6, ALogP 2.57, HBA 6, HBD 5, PSA 130.28, QED 0.2
Compound (SMILES): COc1ccc(C(=O)c2cccc(/C(=N/NC(N)=S)c3ccc(O)cc3)c2)cc1
InChIKey: LRIJLAPJGORVAU-HIXSDJFHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Biological Assay: Recombinant human procathepsin K was obtained from Enzo Life Sciences. Activation of the proenzyme was performed in 32.5 mM sodium acetate pH 3.5, EDTA 1 mM, NaCl 500 mM, human procathepsin K 5.5 uM, at room temperature. Activation times were optimized and varied between 35 and 150 minutes. Cathepsin K was preincubated with test compounds at various concentrations for 5 minutes at 25C. The assay was initiated by addition of substrate Z-Phe-Arg-aminomethylcoumarin ("Z-F-R-AMC" Bacchem) and the final assay conditions were 1.5 nM cathepsin K, 50 uM Z-F-R-AMC, 150 mM sodium acetate pH 5.5, 2.5 mM EDTA (Omnipure), 2.5 mM DTT (EMD), 0.01% BRIJ 35 (Sigma), and 4.0% DMSO (Acros). Test compounds were serially diluted with DMSO and water to include a final concentration range of 10 uM to 10 pM. The reaction was monitored fluorometrically for 5 minutes at 25C. using black 96-well Corning 3686 assay microplates with a Thermo Fluoroskan Ascent FL microplate reader.
Measurement: IC50 = 6162 nM (pChEMBL 5.210000038146973)
Descriptors: MW 405.48, ALogP 3.22, HBA 5, HBD 3, PSA 96.94, QED 0.25
Compound (SMILES): COc1ccc(/C(=N/NC(N)=S)c2cccc(C(=O)c3ccc(O)cc3)c2)cc1
InChIKey: VADUZVGRWOAHHK-GFMRDNFCSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Biological Assay: Recombinant human procathepsin K was obtained from Enzo Life Sciences. Activation of the proenzyme was performed in 32.5 mM sodium acetate pH 3.5, EDTA 1 mM, NaCl 500 mM, human procathepsin K 5.5 uM, at room temperature. Activation times were optimized and varied between 35 and 150 minutes. Cathepsin K was preincubated with test compounds at various concentrations for 5 minutes at 25C. The assay was initiated by addition of substrate Z-Phe-Arg-aminomethylcoumarin ("Z-F-R-AMC" Bacchem) and the final assay conditions were 1.5 nM cathepsin K, 50 uM Z-F-R-AMC, 150 mM sodium acetate pH 5.5, 2.5 mM EDTA (Omnipure), 2.5 mM DTT (EMD), 0.01% BRIJ 35 (Sigma), and 4.0% DMSO (Acros). Test compounds were serially diluted with DMSO and water to include a final concentration range of 10 uM to 10 pM. The reaction was monitored fluorometrically for 5 minutes at 25C. using black 96-well Corning 3686 assay microplates with a Thermo Fluoroskan Ascent FL microplate reader.
Measurement: IC50 = 6162 nM (pChEMBL 5.210000038146973)
Descriptors: MW 405.48, ALogP 3.22, HBA 5, HBD 3, PSA 96.94, QED 0.25
Compound (SMILES): COc1ccc(/C(=N/NC(N)=S)c2cccc(/C(=N/NC(N)=S)c3ccc(OC)cc3)c2)cc1
InChIKey: HRGOYWXRFSGTBN-KKTFQPMKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Biological Assay: Human liver Cathepsin B (Calbiochem) was pre-incubated with test compound at various concentrations for 5 minutes at 37C. The assay was initiated by addition of substrate Z-Arg-Arg-aminomethylcoumarin (Z-R-R-AMC Bacchem) and the final assay conditions were 1.1 nM cathepsin B, 60 uM Z-R-R-AMC, 126 mM sodium potassium phosphate pH 6.0 (Fisher), 0.3 mM EDTA (Omnipure), 2.7 mM DTT (Omnipure), 0.004% BRIJ 35 (Sigma), and 2.0% DMSO (Acros) in a final volume of 200 uL. Test compounds were serially diluted with DMSO and 0.01% BRIJ 35 to include a final concentration range of 20 uM to 10 pM. The reaction was monitored fluorometrically for 5 minutes at 37C. using black 96-well Corning 3686 assay microplates with a Thermo Fluoroskan Ascent FL microplate reader at excitation and emission filter wavelengths of 355 nm and 460 nm, respectively.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.63, ALogP 2.88, HBA 6, HBD 4, PSA 119.28, QED 0.22
Compound (SMILES): NC(=S)N/N=C(/c1ccc(Br)cc1)c1cccc(/C(=N/NC(N)=S)c2ccc(Br)cc2)c1
InChIKey: KSHROFWRHTXIMD-RIRMOVKSSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Biological Assay: Human liver Cathepsin B (Calbiochem) was pre-incubated with test compound at various concentrations for 5 minutes at 37C. The assay was initiated by addition of substrate Z-Arg-Arg-aminomethylcoumarin (Z-R-R-AMC Bacchem) and the final assay conditions were 1.1 nM cathepsin B, 60 uM Z-R-R-AMC, 126 mM sodium potassium phosphate pH 6.0 (Fisher), 0.3 mM EDTA (Omnipure), 2.7 mM DTT (Omnipure), 0.004% BRIJ 35 (Sigma), and 2.0% DMSO (Acros) in a final volume of 200 uL. Test compounds were serially diluted with DMSO and 0.01% BRIJ 35 to include a final concentration range of 20 uM to 10 pM. The reaction was monitored fluorometrically for 5 minutes at 37C. using black 96-well Corning 3686 assay microplates with a Thermo Fluoroskan Ascent FL microplate reader at excitation and emission filter wavelengths of 355 nm and 460 nm, respectively.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 590.37, ALogP 4.38, HBA 4, HBD 4, PSA 100.82, QED 0.19
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)NCCCCCCCCNC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: HLFSVLWTUQVBNO-IICSQRIHSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Fluorescence Polarization (FP) Based Competitive Assay: Binding affinities of the present compounds to XIAP linker-BIR2-BIR3 (residues 120-356), cIAP1-BIR3 (residues 253-363), and cIAP-2 BIR3 (residues 238-349) proteins were determined by fluorescence polarization (FP) based competitive assays. For cIAP-1 BIR3 and cIAP-2 BIR3 assays, a fluorescently labeled Smac mimetic (Smac-2F) was used as the fluorescent probe. The Kd values of Smac-2F to cIAP-1 BIR3 and cIAP-2 BIR3 were determined by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Fluorescence polarization values were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 2 96-well, black, round-bottom plates (Thermo Scientific). To each well, 1 nM of SMAC-2F and increasing concentrations of protein were added to a final volume of 125 ul in the assay buffer (100 mM potassium phosphate, pH 7.5).
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 1151.47
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Nc2ccc(NC(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: SGWUDLNUDPDRSR-MUVXGTAXSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Fluorescence Polarization (FP) Based Competitive Assay: Binding affinities of the present compounds to XIAP linker-BIR2-BIR3 (residues 120-356), cIAP1-BIR3 (residues 253-363), and cIAP-2 BIR3 (residues 238-349) proteins were determined by fluorescence polarization (FP) based competitive assays. For cIAP-1 BIR3 and cIAP-2 BIR3 assays, a fluorescently labeled Smac mimetic (Smac-2F) was used as the fluorescent probe. The Kd values of Smac-2F to cIAP-1 BIR3 and cIAP-2 BIR3 were determined by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Fluorescence polarization values were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 2 96-well, black, round-bottom plates (Thermo Scientific). To each well, 1 nM of SMAC-2F and increasing concentrations of protein were added to a final volume of 125 ul in the assay buffer (100 mM potassium phosphate, pH 7.5).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 1115.35
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)NCc2cccc(CNC(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)c2)CC[C@H]2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: ISELJTJQCKSQCK-SGPRFTBASA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Fluorescence Polarization (FP) Based Competitive Assay: Binding affinities of the present compounds to XIAP linker-BIR2-BIR3 (residues 120-356), cIAP1-BIR3 (residues 253-363), and cIAP-2 BIR3 (residues 238-349) proteins were determined by fluorescence polarization (FP) based competitive assays. For cIAP-1 BIR3 and cIAP-2 BIR3 assays, a fluorescently labeled Smac mimetic (Smac-2F) was used as the fluorescent probe. The Kd values of Smac-2F to cIAP-1 BIR3 and cIAP-2 BIR3 were determined by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Fluorescence polarization values were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 2 96-well, black, round-bottom plates (Thermo Scientific). To each well, 1 nM of SMAC-2F and increasing concentrations of protein were added to a final volume of 125 ul in the assay buffer (100 mM potassium phosphate, pH 7.5).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 1143.4
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)NCCCCCCCCNC(=O)N2CC[C@H]3CC[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CCC(C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O
InChIKey: QRNCIGWSIMDYBM-VXUVBMGISA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Fluorescence Polarization (FP) Based Competitive Assay: Binding affinities of the present compounds to XIAP linker-BIR2-BIR3 (residues 120-356), cIAP1-BIR3 (residues 253-363), and cIAP-2 BIR3 (residues 238-349) proteins were determined by fluorescence polarization (FP) based competitive assays. For cIAP-1 BIR3 and cIAP-2 BIR3 assays, a fluorescently labeled Smac mimetic (Smac-2F) was used as the fluorescent probe. The Kd values of Smac-2F to cIAP-1 BIR3 and cIAP-2 BIR3 were determined by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Fluorescence polarization values were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 2 96-well, black, round-bottom plates (Thermo Scientific). To each well, 1 nM of SMAC-2F and increasing concentrations of protein were added to a final volume of 125 ul in the assay buffer (100 mM potassium phosphate, pH 7.5).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 1079.4
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Nc2ccc(NC(=O)N3CC[C@H]4CC[C@@H](C(=O)N[C@@H]5CCCc6ccccc65)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CCC(C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O
InChIKey: AOPVVJOCCHZNCN-QCRIRGPOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Fluorescence Polarization (FP) Based Competitive Assay: Binding affinities of the present compounds to XIAP linker-BIR2-BIR3 (residues 120-356), cIAP1-BIR3 (residues 253-363), and cIAP-2 BIR3 (residues 238-349) proteins were determined by fluorescence polarization (FP) based competitive assays. For cIAP-1 BIR3 and cIAP-2 BIR3 assays, a fluorescently labeled Smac mimetic (Smac-2F) was used as the fluorescent probe. The Kd values of Smac-2F to cIAP-1 BIR3 and cIAP-2 BIR3 were determined by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Fluorescence polarization values were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 2 96-well, black, round-bottom plates (Thermo Scientific). To each well, 1 nM of SMAC-2F and increasing concentrations of protein were added to a final volume of 125 ul in the assay buffer (100 mM potassium phosphate, pH 7.5).
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1043.28
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)NCc2cccc(CNC(=O)N3CC[C@H]4CC[C@@H](C(=O)N[C@@H]5CCCc6ccccc65)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)c2)CC[C@H]2CCC(C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O
InChIKey: KLYXDCOHIFSNJD-PYUVMZPRSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Fluorescence Polarization (FP) Based Competitive Assay: Binding affinities of the present compounds to XIAP linker-BIR2-BIR3 (residues 120-356), cIAP1-BIR3 (residues 253-363), and cIAP-2 BIR3 (residues 238-349) proteins were determined by fluorescence polarization (FP) based competitive assays. For cIAP-1 BIR3 and cIAP-2 BIR3 assays, a fluorescently labeled Smac mimetic (Smac-2F) was used as the fluorescent probe. The Kd values of Smac-2F to cIAP-1 BIR3 and cIAP-2 BIR3 were determined by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Fluorescence polarization values were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 2 96-well, black, round-bottom plates (Thermo Scientific). To each well, 1 nM of SMAC-2F and increasing concentrations of protein were added to a final volume of 125 ul in the assay buffer (100 mM potassium phosphate, pH 7.5).
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1071.34
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(S(=O)(=O)CC/C=C/CCS(=O)(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: PRFHCKHNJWWIFM-BMCVGCHGSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Fluorescence Polarization (FP) Based Competitive Assay: Binding affinities of the present compounds to XIAP linker-BIR2-BIR3 (residues 120-356), cIAP1-BIR3 (residues 253-363), and cIAP-2 BIR3 (residues 238-349) proteins were determined by fluorescence polarization (FP) based competitive assays. For cIAP-1 BIR3 and cIAP-2 BIR3 assays, a fluorescently labeled Smac mimetic (Smac-2F) was used as the fluorescent probe. The Kd values of Smac-2F to cIAP-1 BIR3 and cIAP-2 BIR3 were determined by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Fluorescence polarization values were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 2 96-well, black, round-bottom plates (Thermo Scientific). To each well, 1 nM of SMAC-2F and increasing concentrations of protein were added to a final volume of 125 ul in the assay buffer (100 mM potassium phosphate, pH 7.5).
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1163.48
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(S(=O)(=O)CCC/C=C/CCCS(=O)(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: IOFHGBCWNJUHDC-QQMIVZMLSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Fluorescence Polarization (FP) Based Competitive Assay: Binding affinities of the present compounds to XIAP linker-BIR2-BIR3 (residues 120-356), cIAP1-BIR3 (residues 253-363), and cIAP-2 BIR3 (residues 238-349) proteins were determined by fluorescence polarization (FP) based competitive assays. For cIAP-1 BIR3 and cIAP-2 BIR3 assays, a fluorescently labeled Smac mimetic (Smac-2F) was used as the fluorescent probe. The Kd values of Smac-2F to cIAP-1 BIR3 and cIAP-2 BIR3 were determined by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Fluorescence polarization values were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 2 96-well, black, round-bottom plates (Thermo Scientific). To each well, 1 nM of SMAC-2F and increasing concentrations of protein were added to a final volume of 125 ul in the assay buffer (100 mM potassium phosphate, pH 7.5).
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1191.53