lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cc(Nc2cccc3c2OCO3)ccn1)C1CC1
InChIKey: FATJMJQRKFTGNE-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 in HMEC-1 assessed as translocation of pSMAD1/5
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 297.31, ALogP 2.9, HBA 5, HBD 2, PSA 72.48, QED 0.91
Compound (SMILES): O=C(Nc1cc(Nc2ccncc2)ccn1)C1CC1
InChIKey: HIIYGFYIMYWDAH-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 in HMEC-1 assessed as translocation of pSMAD1/5
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 254.29, ALogP 2.57, HBA 4, HBD 2, PSA 66.91, QED 0.88
Compound (SMILES): O=C(Nc1cc(Nc2c(Cl)cnc3c2OCO3)ccn1)C1CC1
InChIKey: WJASKODGMHBDFO-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 in HMEC-1 assessed as translocation of pSMAD1/5
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 332.75, ALogP 2.95, HBA 6, HBD 2, PSA 85.37, QED 0.89
Compound (SMILES): CN(c1ccnc(NC(=O)C2CC2)c1)c1c(Cl)cnc2c1OCO2
InChIKey: MVBLMLLKVFDPMS-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 in HMEC-1 assessed as translocation of pSMAD1/5
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 346.77, ALogP 2.98, HBA 6, HBD 1, PSA 76.58, QED 0.92
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCC2CCCCC2C1
InChIKey: RBFYBWMYGDMWMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.47, ALogP 3.57, HBA 3, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1Cc2ccccc2C1
InChIKey: CXXWGJNYYONTKW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat D4 receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 1361 nM (pChEMBL 5.869999885559082)
Descriptors: MW 320.39, ALogP 3.08, HBA 3, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): c1ccc2c(c1)CCN(CCCCc1c[nH]c3ccccc13)C2
InChIKey: PVACCLSEBPABQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 926 nM (pChEMBL 6.03000020980835)
Descriptors: MW 304.44, ALogP 4.55, HBA 1, HBD 1, PSA 19.03, QED 0.69
Compound (SMILES): Cl.Fc1ccc2c(c1)CC(CCN1CCc3ccccc3C1)C2
InChIKey: CPKFIRXOQTXZFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 522.5 nM (pChEMBL 6.28000020980835)
Descriptors: MW 295.4, ALogP 3.99, HBA 1, HBD 0, PSA 3.24, QED 0.83
Compound (SMILES): Cl.Fc1ccc(CCCCN2CCc3ccccc3C2)cc1
InChIKey: ABCIREFWVKRPQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 283.39, ALogP 4.21, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Cl.Fc1ccc(OCCCN2CCc3ccccc3C2)cc1
InChIKey: IGFGCXFWCJJKGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 285.36, ALogP 3.65, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): Cl.Fc1ccc(SCCCN2CCc3ccccc3C2)cc1
InChIKey: FNLVWLRQYHPJGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 317 nM (pChEMBL 6.5)
Descriptors: MW 301.43, ALogP 4.37, HBA 2, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): Cl.[O-][S+](CCCN1CCc2ccccc2C1)c1ccc(F)cc1
InChIKey: SRFCBJJAFYPLSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 1779 nM (pChEMBL 5.75)
Descriptors: MW 317.43, ALogP 3.38, HBA 2, HBD 0, PSA 26.3, QED 0.79
Compound (SMILES): O=C(CCCN1CCc2ccccc2C1)c1ccc(F)cc1
InChIKey: NMALCZJKSYZTRE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 297.37, ALogP 3.85, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): O=C(CCCN1CCc2ccccc2C1)c1ccccc1
InChIKey: KAHXPONUPROIRS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 279.38, ALogP 3.71, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): N#Cc1ccc(C(=O)CCCN2CCc3ccccc3C2)cc1
InChIKey: JPXQQLVVAAHNSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 304.39, ALogP 3.58, HBA 3, HBD 0, PSA 44.1, QED 0.79
Compound (SMILES): NC(=O)c1ccc(C(=O)CCCN2CCc3ccccc3C2)cc1
InChIKey: HNPAUMYBQXZAJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 322.41, ALogP 2.81, HBA 3, HBD 1, PSA 63.4, QED 0.83
Compound (SMILES): COc1ccc(C(=O)CCCN2CCc3ccccc3C2)cc1
InChIKey: SQGWMVXOYSHVTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 2993 nM (pChEMBL 5.519999980926514)
Descriptors: MW 309.41, ALogP 3.72, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): O=C(CCCN1CCc2ccccc2C1)c1ccc(O)cc1
InChIKey: WTLKEIKBWCDFDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 295.38, ALogP 3.41, HBA 3, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): O=C(CCCN1CCc2ccccc2C1)c1ccc(Cl)cc1
InChIKey: HKUPNFQZELWUIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 313.83, ALogP 4.36, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): Cl.O=C1CCCN1C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
InChIKey: OHSPZARRXMRPNS-MIRNQTQTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in CHO cells assessed as [3H]-5-hydroxytryptamine reuptake incubated for 20 mins measured after 30 mins by topcount method
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 326.8, ALogP 2.38, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): Cl.O=C1CCCCN1C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
InChIKey: UJKQHXXKNOPVPZ-KYLFUZKPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in CHO cells assessed as [3H]-5-hydroxytryptamine reuptake incubated for 20 mins measured after 30 mins by topcount method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 340.83, ALogP 2.77, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): Cl.O=C1NCCCN1C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
InChIKey: BALZOYHHBVRKSZ-NXCSSKFKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in CHO cells assessed as [3H]-5-hydroxytryptamine reuptake incubated for 20 mins measured after 30 mins by topcount method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 341.81, ALogP 2.17, HBA 3, HBD 2, PSA 53.6, QED 0.89
Compound (SMILES): Cl.O=c1ccccn1C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
InChIKey: OMLNMFMFOPKHMJ-KYLFUZKPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in CHO cells assessed as [3H]-5-hydroxytryptamine reuptake incubated for 20 mins measured after 30 mins by topcount method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 336.79, ALogP 2.62, HBA 4, HBD 1, PSA 43.26, QED 0.94
Compound (SMILES): Cl.O=c1cccnn1C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
InChIKey: RAGSPMSOSRCRII-MIRNQTQTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in CHO cells assessed as [3H]-5-hydroxytryptamine reuptake incubated for 20 mins measured after 30 mins by topcount method
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 337.78, ALogP 2.01, HBA 5, HBD 1, PSA 56.15, QED 0.93
Compound (SMILES): Cl.O=C(O)c1cccn(C[C@@H]2CNCCO[C@H]2c2ccc(Cl)c(F)c2)c1=O
InChIKey: ZAUIAMCSIMKMJX-MIRNQTQTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in CHO cells assessed as [3H]-5-hydroxytryptamine reuptake incubated for 20 mins measured after 30 mins by topcount method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 380.8, ALogP 2.32, HBA 5, HBD 2, PSA 80.56, QED 0.85
Compound (SMILES): Cl.O=c1c(-c2nnn[nH]2)cccn1C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
InChIKey: ONCXYSPAUAMJLR-MIRNQTQTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in CHO cells assessed as [3H]-5-hydroxytryptamine reuptake incubated for 20 mins measured after 30 mins by topcount method
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 404.83, ALogP 1.8, HBA 7, HBD 2, PSA 97.72, QED 0.69
Compound (SMILES): Cl.O=c1[nH]c(-c2cccn(C[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(F)c3)c2=O)no1
InChIKey: VVBVSAHPLAVUMM-MIRNQTQTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in CHO cells assessed as [3H]-5-hydroxytryptamine reuptake incubated for 20 mins measured after 30 mins by topcount method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 420.83, ALogP 1.96, HBA 7, HBD 2, PSA 102.15, QED 0.67
Compound (SMILES): Cc1nnc(-c2cccn(C[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(F)c3)c2=O)[nH]1.Cl
InChIKey: DPQNMUAKGUEEEW-DJKAKHFESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in CHO cells assessed as [3H]-5-hydroxytryptamine reuptake incubated for 20 mins measured after 30 mins by topcount method
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 417.87, ALogP 2.71, HBA 6, HBD 2, PSA 84.83, QED 0.68
Compound (SMILES): COC(=O)c1cccn(C[C@@H]2CNCCO[C@H]2c2ccc(Cl)c(F)c2)c1=O.Cl
InChIKey: DKYROPSEFKOOAQ-KYLFUZKPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in CHO cells assessed as [3H]-5-hydroxytryptamine reuptake incubated for 20 mins measured after 30 mins by topcount method
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 394.83, ALogP 2.4, HBA 6, HBD 1, PSA 69.56, QED 0.81
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)[C@H]1NC(=O)O[C@@H]1C
InChIKey: JPUWTGYAJVCPPC-XLFHBGCDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type human EGFR preincubated for 5 mins followed by ATP addition for 30 mins by HTRF assay
Measurement: IC50 = 1.98 nM (pChEMBL 8.699999809265137)
Descriptors: MW 445.84, ALogP 3.61, HBA 7, HBD 3, PSA 114.47, QED 0.55
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)[C@H]1NC(=O)O[C@@H]1C
InChIKey: VDYDWBHVRSRTJM-BZQUYTCOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type human EGFR preincubated for 5 mins followed by ATP addition for 30 mins by HTRF assay
Measurement: IC50 = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 565.99, ALogP 5.58, HBA 8, HBD 3, PSA 123.7, QED 0.24
Compound (SMILES): Cc1nc(N)nc(N)c1OCCCOc1cc(Cl)c(Cl)cc1Cl
InChIKey: KNUBCZHIBGZRJT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as reduction in NADPH consumption by spectrophotometric method
Measurement: Ki = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 377.66, ALogP 3.76, HBA 6, HBD 2, PSA 96.28, QED 0.59
Compound (SMILES): Nc1nc2[nH]c(SCCO)nc2c(=O)[nH]1
InChIKey: PEAWHQSZOFOVQK-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay
Measurement: Kd = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 227.25, ALogP -0.69, HBA 6, HBD 4, PSA 120.68, QED 0.52
Compound (SMILES): Nc1nc2[nH]c(SCCCO)nc2c(=O)[nH]1
InChIKey: NFLSUZDQGRTSFL-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay
Measurement: Kd = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 241.28, ALogP -0.3, HBA 6, HBD 4, PSA 120.68, QED 0.43
Compound (SMILES): Nc1nc2[nH]c(SCC(O)CO)nc2c(=O)[nH]1
InChIKey: MRRYYARLHURTMD-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay
Measurement: Kd = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 257.27, ALogP -1.33, HBA 7, HBD 5, PSA 140.91, QED 0.43
Compound (SMILES): Nc1nc2[nH]c(SCC(O)C(F)(F)F)nc2c(=O)[nH]1
InChIKey: KBEOUUSUUDROML-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay
Measurement: Kd = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 295.25, ALogP 0.24, HBA 6, HBD 4, PSA 120.68, QED 0.6
Compound (SMILES): COCCSc1nc2c(=O)[nH]c(N)nc2[nH]1
InChIKey: CIYLRAYNZDTKRA-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay
Measurement: Kd = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 241.28, ALogP -0.03, HBA 6, HBD 3, PSA 109.68, QED 0.51
Compound (SMILES): Nc1nc2[nH]c(SCCC3OCCCO3)nc2c(=O)[nH]1
InChIKey: JJESTICLSKCAAZ-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay
Measurement: Kd = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 297.34, ALogP 0.47, HBA 7, HBD 3, PSA 118.91, QED 0.7
Compound (SMILES): CNC(=O)CSc1nc2c(=O)[nH]c(N)nc2[nH]1
InChIKey: MKEVUZQIEYSSFO-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 254.28, ALogP -0.93, HBA 6, HBD 4, PSA 129.55, QED 0.52
Compound (SMILES): CC(C)CNC(=O)CSc1nc2c(=O)[nH]c(N)nc2[nH]1
InChIKey: NPTYURBALLOYBM-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay
Measurement: Kd = 59400 nM (pChEMBL 4.230000019073486)
Descriptors: MW 296.36, ALogP 0.09, HBA 6, HBD 4, PSA 129.55, QED 0.58
Compound (SMILES): CN(C)C(=O)CSc1nc2c(=O)[nH]c(N)nc2[nH]1
InChIKey: DJKDEYMWPZYXIL-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay
Measurement: Kd = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 268.3, ALogP -0.59, HBA 6, HBD 3, PSA 120.76, QED 0.64
Compound (SMILES): CCN(CC)C(=O)CSc1nc2c(=O)[nH]c(N)nc2[nH]1
InChIKey: FAWVIXYYNFXXDT-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay
Measurement: Kd = 74200 nM (pChEMBL 4.130000114440918)
Descriptors: MW 296.36, ALogP 0.19, HBA 6, HBD 3, PSA 120.76, QED 0.68
Compound (SMILES): Nc1nc2[nH]c(SCC(=O)c3ccc(Br)cc3)nc2c(=O)[nH]1
InChIKey: NIDWVLLSHNTXJV-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 380.23, ALogP 1.97, HBA 6, HBD 3, PSA 117.52, QED 0.47
Compound (SMILES): Nc1nc2[nH]c(SCc3ccccc3Br)nc2c(=O)[nH]1
InChIKey: VJAPWTRZDSQVKX-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay
Measurement: Kd = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 352.22, ALogP 2.28, HBA 5, HBD 3, PSA 100.45, QED 0.63
Compound (SMILES): Cc1ccccc1CSc1nc2c(=O)[nH]c(N)nc2[nH]1
InChIKey: UXGYYPVJRHDNDL-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 287.35, ALogP 1.83, HBA 5, HBD 3, PSA 100.45, QED 0.64
Compound (SMILES): Nc1nc2[nH]c(SCc3ccccc3[N+](=O)[O-])nc2c(=O)[nH]1
InChIKey: VJHKMBXOBQUXRH-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay
Measurement: Kd = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 318.32, ALogP 1.43, HBA 7, HBD 3, PSA 143.59, QED 0.37
Compound (SMILES): N#Cc1ccccc1CSc1nc2c(=O)[nH]c(N)nc2[nH]1
InChIKey: UBLPQTIVHIXXSM-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay
Measurement: Kd = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 298.33, ALogP 1.39, HBA 6, HBD 3, PSA 124.24, QED 0.63
Compound (SMILES): Nc1nc2[nH]c(SCc3cccc(F)c3)nc2c(=O)[nH]1
InChIKey: YHSIUQKNIGAJND-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 291.31, ALogP 1.66, HBA 5, HBD 3, PSA 100.45, QED 0.64
Compound (SMILES): Nc1nc2[nH]c(SCc3cccc(Cl)c3)nc2c(=O)[nH]1
InChIKey: QVIAYIBTMWBPPG-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 307.77, ALogP 2.17, HBA 5, HBD 3, PSA 100.45, QED 0.64
Compound (SMILES): Nc1nc2[nH]c(SCc3cccc(Br)c3)nc2c(=O)[nH]1
InChIKey: QVTFUPIZGMDZHH-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay
Measurement: Kd = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 352.22, ALogP 2.28, HBA 5, HBD 3, PSA 100.45, QED 0.63
Compound (SMILES): Cc1cccc(CSc2nc3c(=O)[nH]c(N)nc3[nH]2)c1
InChIKey: XTQPIMUKZFTRHV-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 287.35, ALogP 1.83, HBA 5, HBD 3, PSA 100.45, QED 0.64
Compound (SMILES): COc1cccc(CSc2nc3c(=O)[nH]c(N)nc3[nH]2)c1
InChIKey: UZICLMSCCMEGFA-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 303.35, ALogP 1.53, HBA 6, HBD 3, PSA 109.68, QED 0.63
Compound (SMILES): Nc1nc2[nH]c(SCc3cccc(OC(F)(F)F)c3)nc2c(=O)[nH]1
InChIKey: AUEAYSWDSDJXMS-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay
Measurement: Kd = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 357.32, ALogP 2.42, HBA 6, HBD 3, PSA 109.68, QED 0.62
Compound (SMILES): Nc1nc2[nH]c(SCc3cccc([N+](=O)[O-])c3)nc2c(=O)[nH]1
InChIKey: CEBOIGNZJHDQJV-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay
Measurement: Kd = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 318.32, ALogP 1.43, HBA 7, HBD 3, PSA 143.59, QED 0.37
Compound (SMILES): N#Cc1cccc(CSc2nc3c(=O)[nH]c(N)nc3[nH]2)c1
InChIKey: XBKGAFBGYCWADN-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay
Measurement: Kd = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 298.33, ALogP 1.39, HBA 6, HBD 3, PSA 124.24, QED 0.63
Compound (SMILES): Nc1nc2[nH]c(SCc3cccc(C(=O)O)c3)nc2c(=O)[nH]1
InChIKey: GGUYXKNNACSIGM-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay
Measurement: Kd = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 317.33, ALogP 1.22, HBA 6, HBD 4, PSA 137.75, QED 0.53
Compound (SMILES): Nc1nc2[nH]c(SCc3ccc(F)cc3)nc2c(=O)[nH]1
InChIKey: IPIQHVUANDTQPN-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay
Measurement: Kd = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 291.31, ALogP 1.66, HBA 5, HBD 3, PSA 100.45, QED 0.64
Compound (SMILES): Nc1nc2[nH]c(SCc3ccc(Br)cc3)nc2c(=O)[nH]1
InChIKey: CQTLYQRZHQFOAJ-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay
Measurement: Kd = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 352.22, ALogP 2.28, HBA 5, HBD 3, PSA 100.45, QED 0.63
Compound (SMILES): COc1ccc(CSc2nc3c(=O)[nH]c(N)nc3[nH]2)cc1
InChIKey: BHVZVQQBJFXSHM-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 303.35, ALogP 1.53, HBA 6, HBD 3, PSA 109.68, QED 0.63
Compound (SMILES): Nc1nc2[nH]c(SCc3ccc(OC(F)(F)F)cc3)nc2c(=O)[nH]1
InChIKey: PWQBPSAQIKSMGR-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay
Measurement: Kd = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 357.32, ALogP 2.42, HBA 6, HBD 3, PSA 109.68, QED 0.62
Compound (SMILES): Nc1nc2[nH]c(SCc3c(F)cccc3F)nc2c(=O)[nH]1
InChIKey: HGKQCZLVXVAUJV-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay
Measurement: Kd = 1760 nM (pChEMBL 5.75)
Descriptors: MW 309.3, ALogP 1.8, HBA 5, HBD 3, PSA 100.45, QED 0.64
Compound (SMILES): Cc1cc(C)cc(CSc2nc3c(=O)[nH]c(N)nc3[nH]2)c1
InChIKey: GDHBKBSHWIHVGK-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay
Measurement: Kd = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 301.38, ALogP 2.14, HBA 5, HBD 3, PSA 100.45, QED 0.64
Compound (SMILES): Cc1cccc(CSc2nc3c(=O)[nH]c(N)nc3[nH]2)c1C
InChIKey: FLMGIWDNRKBELS-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay
Measurement: Kd = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 301.38, ALogP 2.14, HBA 5, HBD 3, PSA 100.45, QED 0.64
Compound (SMILES): Cc1ccc(C)c(CSc2nc3c(=O)[nH]c(N)nc3[nH]2)c1
InChIKey: LYQPVOVBFXKKNA-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay
Measurement: Kd = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.38, ALogP 2.14, HBA 5, HBD 3, PSA 100.45, QED 0.64
Compound (SMILES): Cc1cccc(CSc2nc3c(=O)[nH]c(N)nc3[nH]2)c1F
InChIKey: NPGXYXUZLBICOF-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay
Measurement: Kd = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 305.34, ALogP 1.97, HBA 5, HBD 3, PSA 100.45, QED 0.64
Compound (SMILES): Cc1ccc(F)c(CSc2nc3c(=O)[nH]c(N)nc3[nH]2)c1
InChIKey: XTCDPCJDYGYKCB-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay
Measurement: Kd = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 305.34, ALogP 1.97, HBA 5, HBD 3, PSA 100.45, QED 0.64
Compound (SMILES): Nc1nc2[nH]c(SCc3ccc(F)cc3F)nc2c(=O)[nH]1
InChIKey: UPSXUROZOKKJQV-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 309.3, ALogP 1.8, HBA 5, HBD 3, PSA 100.45, QED 0.64
Compound (SMILES): COc1ccc(CSc2nc3c(=O)[nH]c(N)nc3[nH]2)c(F)c1
InChIKey: BEPYKLJEDUOZIK-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay
Measurement: Kd = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 321.34, ALogP 1.67, HBA 6, HBD 3, PSA 109.68, QED 0.63
Compound (SMILES): N#Cc1ccc(CSc2nc3c(=O)[nH]c(N)nc3[nH]2)c(F)c1
InChIKey: GEUVDHJEINQZML-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay
Measurement: Kd = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 316.32, ALogP 1.53, HBA 6, HBD 3, PSA 124.24, QED 0.63
Compound (SMILES): Cc1cc(F)ccc1CSc1nc2c(=O)[nH]c(N)nc2[nH]1
InChIKey: FMGMADOEBPMKGI-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay
Measurement: Kd = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 305.34, ALogP 1.97, HBA 5, HBD 3, PSA 100.45, QED 0.64
Compound (SMILES): N#Cc1cc(F)ccc1CSc1nc2c(=O)[nH]c(N)nc2[nH]1
InChIKey: VBYLSGNKKHSBAC-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay
Measurement: Kd = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 316.32, ALogP 1.53, HBA 6, HBD 3, PSA 124.24, QED 0.63
Compound (SMILES): Nc1nc2[nH]c(SCc3ccc(F)c(F)c3)nc2c(=O)[nH]1
InChIKey: RVLHWXMRHVKCGE-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 309.3, ALogP 1.8, HBA 5, HBD 3, PSA 100.45, QED 0.64
Compound (SMILES): Cc1cc(CSc2nc3c(=O)[nH]c(N)nc3[nH]2)ccc1F
InChIKey: TXHHWAFVWZXJEA-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay
Measurement: Kd = 10100 nM (pChEMBL 5)
Descriptors: MW 305.34, ALogP 1.97, HBA 5, HBD 3, PSA 100.45, QED 0.64
Compound (SMILES): N#Cc1cc(CSc2nc3c(=O)[nH]c(N)nc3[nH]2)ccc1F
InChIKey: RERQZWHFKYEHCZ-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay
Measurement: Kd = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 316.32, ALogP 1.53, HBA 6, HBD 3, PSA 124.24, QED 0.63
Compound (SMILES): O=C(O)c1c[nH]cc(O)c1=O
InChIKey: RIKZGVQHLMKRBE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of full-length HIV-1 integrase F185K/C280S double mutant strand transfer activity expressed in Escherichia coli BL21(DE3) using oligo DNA as substrate preincubated for 10 mins followed by substrate addition incubated for 30 mins by plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 155.11, ALogP -0.22, HBA 3, HBD 3, PSA 90.39, QED 0.52
Compound (SMILES): O=C(O)c1cn(-c2ccccc2)cc(O)c1=O
InChIKey: GBWOICZSNHSKCR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of full-length HIV-1 integrase F185K/C280S double mutant strand transfer activity expressed in Escherichia coli BL21(DE3) using oligo DNA as substrate preincubated for 10 mins followed by substrate addition incubated for 30 mins by plate reader analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 231.21, ALogP 1.24, HBA 4, HBD 2, PSA 79.53, QED 0.81
Compound (SMILES): O=C(O)c1cn(Cc2ccccc2)cc(O)c1=O
InChIKey: NLWARHJGLZKMGA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of full-length HIV-1 integrase F185K/C280S double mutant strand transfer activity expressed in Escherichia coli BL21(DE3) using oligo DNA as substrate preincubated for 10 mins followed by substrate addition incubated for 30 mins by plate reader analysis
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 245.23, ALogP 1.3, HBA 4, HBD 2, PSA 79.53, QED 0.85
Compound (SMILES): O=C(O)c1cn(Cc2ccc(F)cc2)cc(O)c1=O
InChIKey: OZBTUFVTQBQRFT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of full-length HIV-1 integrase F185K/C280S double mutant strand transfer activity expressed in Escherichia coli BL21(DE3) using oligo DNA as substrate preincubated for 10 mins followed by substrate addition incubated for 30 mins by plate reader analysis
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 263.22, ALogP 1.44, HBA 4, HBD 2, PSA 79.53, QED 0.88
Compound (SMILES): CC(c1ccc(F)cc1)n1cc(O)c(=O)c(C(=O)O)c1
InChIKey: IKKZFXMQCAWYRU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of full-length HIV-1 integrase F185K/C280S double mutant strand transfer activity expressed in Escherichia coli BL21(DE3) using oligo DNA as substrate preincubated for 10 mins followed by substrate addition incubated for 30 mins by plate reader analysis
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 277.25, ALogP 2, HBA 4, HBD 2, PSA 79.53, QED 0.9
Compound (SMILES): Cc1cc(Cn2cc(O)c(=O)c(C(=O)O)c2)ccc1F
InChIKey: CLUIXFSWMOVREA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of full-length HIV-1 integrase F185K/C280S double mutant strand transfer activity expressed in Escherichia coli BL21(DE3) using oligo DNA as substrate preincubated for 10 mins followed by substrate addition incubated for 30 mins by plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.25, ALogP 1.75, HBA 4, HBD 2, PSA 79.53, QED 0.9
Compound (SMILES): O=C(O)c1cn(Cc2ccc(F)cc2F)cc(O)c1=O
InChIKey: VVKWEJUZDOAZMI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of full-length HIV-1 integrase F185K/C280S double mutant strand transfer activity expressed in Escherichia coli BL21(DE3) using oligo DNA as substrate preincubated for 10 mins followed by substrate addition incubated for 30 mins by plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.21, ALogP 1.58, HBA 4, HBD 2, PSA 79.53, QED 0.89
Compound (SMILES): O=C(O)c1cn(Cc2ccc(Cl)cc2)cc(O)c1=O
InChIKey: APBIQOYOKJLXSK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of full-length HIV-1 integrase F185K/C280S double mutant strand transfer activity expressed in Escherichia coli BL21(DE3) using oligo DNA as substrate preincubated for 10 mins followed by substrate addition incubated for 30 mins by plate reader analysis
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 279.68, ALogP 1.95, HBA 4, HBD 2, PSA 79.53, QED 0.9
Compound (SMILES): O=C(O)c1cn(Cc2ccc(Cl)c(Cl)c2)cc(O)c1=O
InChIKey: VSLLDGVLRHLWCY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of full-length HIV-1 integrase F185K/C280S double mutant strand transfer activity expressed in Escherichia coli BL21(DE3) using oligo DNA as substrate preincubated for 10 mins followed by substrate addition incubated for 30 mins by plate reader analysis
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 314.12, ALogP 2.61, HBA 4, HBD 2, PSA 79.53, QED 0.91
Compound (SMILES): O=C(O)c1cn(Cc2ccc(Cl)cc2Cl)cc(O)c1=O
InChIKey: PUZNUFJTGNFFMN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of full-length HIV-1 integrase F185K/C280S double mutant strand transfer activity expressed in Escherichia coli BL21(DE3) using oligo DNA as substrate preincubated for 10 mins followed by substrate addition incubated for 30 mins by plate reader analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.12, ALogP 2.61, HBA 4, HBD 2, PSA 79.53, QED 0.91
Compound (SMILES): O=C(O)c1cn(Cc2ccc(F)c(Cl)c2)cc(O)c1=O
InChIKey: HHTPHFOVRWRJNL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of full-length HIV-1 integrase F185K/C280S double mutant strand transfer activity expressed in Escherichia coli BL21(DE3) using oligo DNA as substrate preincubated for 10 mins followed by substrate addition incubated for 30 mins by plate reader analysis
Measurement: IC50 = 44500 nM (pChEMBL 4.349999904632568)
Descriptors: MW 297.67, ALogP 2.09, HBA 4, HBD 2, PSA 79.53, QED 0.91
Compound (SMILES): O=C(O)c1cn(Cc2ccc(Br)cc2)cc(O)c1=O
InChIKey: VQFVVYLESSNUEB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of full-length HIV-1 integrase F185K/C280S double mutant strand transfer activity expressed in Escherichia coli BL21(DE3) using oligo DNA as substrate preincubated for 10 mins followed by substrate addition incubated for 30 mins by plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.13, ALogP 2.06, HBA 4, HBD 2, PSA 79.53, QED 0.91
Compound (SMILES): O=C(O)c1cn(Cc2cccc(C(F)(F)F)c2)cc(O)c1=O
InChIKey: XHKAGTTYSFTGBR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of full-length HIV-1 integrase F185K/C280S double mutant strand transfer activity expressed in Escherichia coli BL21(DE3) using oligo DNA as substrate preincubated for 10 mins followed by substrate addition incubated for 30 mins by plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.23, ALogP 2.32, HBA 4, HBD 2, PSA 79.53, QED 0.91
Compound (SMILES): O=C(O)c1cn(Cc2ccncc2)cc(O)c1=O
InChIKey: ONNORVHEIGNBKV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of full-length HIV-1 integrase F185K/C280S double mutant strand transfer activity expressed in Escherichia coli BL21(DE3) using oligo DNA as substrate preincubated for 10 mins followed by substrate addition incubated for 30 mins by plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.22, ALogP 0.7, HBA 5, HBD 2, PSA 92.42, QED 0.83
Compound (SMILES): CS(=O)(=O)c1ccc(Cn2cc(O)c(=O)c(C(=O)O)c2)cc1
InChIKey: ZXJNPEAZAGCHCW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of full-length HIV-1 integrase F185K/C280S double mutant strand transfer activity expressed in Escherichia coli BL21(DE3) using oligo DNA as substrate preincubated for 10 mins followed by substrate addition incubated for 30 mins by plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.33, ALogP 0.7, HBA 6, HBD 2, PSA 113.67, QED 0.86
Compound (SMILES): O=C(O)c1ccc(Cn2cc(O)c(=O)c(C(=O)O)c2)cc1
InChIKey: GOYKSRGVWDVZKV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of full-length HIV-1 integrase F185K/C280S double mutant strand transfer activity expressed in Escherichia coli BL21(DE3) using oligo DNA as substrate preincubated for 10 mins followed by substrate addition incubated for 30 mins by plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.24, ALogP 1, HBA 5, HBD 3, PSA 116.83, QED 0.77
Compound (SMILES): COc1ccc(Cn2cc(O)c(=O)c(C(=O)O)c2)cc1
InChIKey: FYOCYXXNMQBNSP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of full-length HIV-1 integrase F185K/C280S double mutant strand transfer activity expressed in Escherichia coli BL21(DE3) using oligo DNA as substrate preincubated for 10 mins followed by substrate addition incubated for 30 mins by plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.26, ALogP 1.31, HBA 5, HBD 2, PSA 88.76, QED 0.88
Compound (SMILES): O=C(O)c1cn(Cc2cccc3ccccc23)cc(O)c1=O
InChIKey: MKSYNRRAGHACRM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of full-length HIV-1 integrase F185K/C280S double mutant strand transfer activity expressed in Escherichia coli BL21(DE3) using oligo DNA as substrate preincubated for 10 mins followed by substrate addition incubated for 30 mins by plate reader analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 295.29, ALogP 2.45, HBA 4, HBD 2, PSA 79.53, QED 0.78
Compound (SMILES): CC(c1cccc2ccccc12)n1cc(O)c(=O)c(C(=O)O)c1
InChIKey: IYFXNPPBIYQGME-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of full-length HIV-1 integrase F185K/C280S double mutant strand transfer activity expressed in Escherichia coli BL21(DE3) using oligo DNA as substrate preincubated for 10 mins followed by substrate addition incubated for 30 mins by plate reader analysis
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 309.32, ALogP 3.01, HBA 4, HBD 2, PSA 79.53, QED 0.78
Compound (SMILES): O=C(O)c1cn(CC2(c3ccccc3)CCCC2)cc(O)c1=O
InChIKey: ZHLFMKMLWYSIKM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of full-length HIV-1 integrase F185K/C280S double mutant strand transfer activity expressed in Escherichia coli BL21(DE3) using oligo DNA as substrate preincubated for 10 mins followed by substrate addition incubated for 30 mins by plate reader analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 313.35, ALogP 2.76, HBA 4, HBD 2, PSA 79.53, QED 0.91
Compound (SMILES): O=C(O)c1cn(Cc2ccccc2-c2ccccc2)cc(O)c1=O
InChIKey: HGCSYJZEQYEERO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of full-length HIV-1 integrase F185K/C280S double mutant strand transfer activity expressed in Escherichia coli BL21(DE3) using oligo DNA as substrate preincubated for 10 mins followed by substrate addition incubated for 30 mins by plate reader analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 321.33, ALogP 2.97, HBA 4, HBD 2, PSA 79.53, QED 0.77
Compound (SMILES): O=C(O)c1cn(Cc2ccc(-c3ccccc3)cc2)cc(O)c1=O
InChIKey: HXKLQMLVVNJMCF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of full-length HIV-1 integrase F185K/C280S double mutant strand transfer activity expressed in Escherichia coli BL21(DE3) using oligo DNA as substrate preincubated for 10 mins followed by substrate addition incubated for 30 mins by plate reader analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 321.33, ALogP 2.97, HBA 4, HBD 2, PSA 79.53, QED 0.77