Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 6670   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Steroid 17-alpha-hydroxylase/17,20 lyase (Homo sapiens (Human))	BDBM144614 (US8969586, 1 | US9598436, 1) Show SMILES Cc1ccncc1-c1cccc2c(noc12)-c1ccccc1 Show InChI InChI=1S/C19H14N2O/c1-13-10-11-20-12-17(13)15-8-5-9-16-18(21-22-19(15)16)14-6-3-2-4-7-14/h2-12H,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.10	n/a	n/a	n/a	n/a	7.2	25
Bristol-Myers Squibb Company US Patent					Assay Description The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 μl prepared from 7.5 μl additions of microsomes (p...				US Patent US8969586 (2015) BindingDB Entry DOI: 10.7270/Q2MW2FVH
					More data for this Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase (Homo sapiens (Human))	BDBM144616 (US8969586, 6 | US9598436, 6) Show SMILES Cc1ccncc1-c1cccc2c(noc12)-c1ccc(F)cc1 Show InChI InChI=1S/C19H13FN2O/c1-12-9-10-21-11-17(12)15-3-2-4-16-18(22-23-19(15)16)13-5-7-14(20)8-6-13/h2-11H,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3.20	n/a	n/a	n/a	n/a	7.2	25
Bristol-Myers Squibb Company US Patent					Assay Description The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 μl prepared from 7.5 μl additions of microsomes (p...				US Patent US8969586 (2015) BindingDB Entry DOI: 10.7270/Q2MW2FVH
					More data for this Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase (Homo sapiens (Human))	BDBM144623 (US8969586, 86 | US9598436, 86) Show SMILES Cc1ccncc1-c1ccnc2c(noc12)-c1ccc(F)cc1 Show InChI InChI=1S/C18H12FN3O/c1-11-6-8-20-10-15(11)14-7-9-21-17-16(22-23-18(14)17)12-2-4-13(19)5-3-12/h2-10H,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.90	n/a	n/a	n/a	n/a	7.2	25
Bristol-Myers Squibb Company US Patent					Assay Description The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 μl prepared from 7.5 μl additions of microsomes (p...				US Patent US8969586 (2015) BindingDB Entry DOI: 10.7270/Q2MW2FVH
					More data for this Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase (Homo sapiens (Human))	BDBM144626 (US8969586, 99 | US9598436, 99) Show SMILES Fc1ccc(cc1)-c1csc2c(ccnc12)-c1cncnc1C1CC1 Show InChI InChI=1S/C20H14FN3S/c21-14-5-3-12(4-6-14)17-10-25-20-15(7-8-23-19(17)20)16-9-22-11-24-18(16)13-1-2-13/h3-11,13H,1-2H2	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	7.2	25
Bristol-Myers Squibb Company US Patent					Assay Description The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 μl prepared from 7.5 μl additions of microsomes (p...				US Patent US8969586 (2015) BindingDB Entry DOI: 10.7270/Q2MW2FVH
					More data for this Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase (Homo sapiens (Human))	BDBM144627 (US8969586, 103 | US9598436, 103) Show SMILES Nc1ncncc1-c1ccnc2c(csc12)-c1ccc(F)cc1Cl Show InChI InChI=1S/C17H10ClFN4S/c18-14-5-9(19)1-2-10(14)13-7-24-16-11(3-4-22-15(13)16)12-6-21-8-23-17(12)20/h1-8H,(H2,20,21,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	7.2	25
Bristol-Myers Squibb Company US Patent					Assay Description The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 μl prepared from 7.5 μl additions of microsomes (p...				US Patent US8969586 (2015) BindingDB Entry DOI: 10.7270/Q2MW2FVH
					More data for this Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase (Homo sapiens (Human))	BDBM144625 (US8969586, 98 | US9598436, 98) Show SMILES Cc1ncncc1-c1ccnc2c(csc12)-c1ccc(F)cc1 Show InChI InChI=1S/C18H12FN3S/c1-11-15(8-20-10-22-11)14-6-7-21-17-16(9-23-18(14)17)12-2-4-13(19)5-3-12/h2-10H,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	8	n/a	n/a	n/a	n/a	7.2	25
Bristol-Myers Squibb Company US Patent					Assay Description The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 μl prepared from 7.5 μl additions of microsomes (p...				US Patent US8969586 (2015) BindingDB Entry DOI: 10.7270/Q2MW2FVH
					More data for this Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase (Homo sapiens (Human))	BDBM144620 (US8969586, 52 | US9598436, 52) Show SMILES Clc1ccccc1-c1noc2c(cccc12)-c1cncnc1-n1cncn1 Show InChI InChI=1S/C19H11ClN6O/c20-16-7-2-1-4-13(16)17-14-6-3-5-12(18(14)27-25-17)15-8-21-9-23-19(15)26-11-22-10-24-26/h1-11H	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	42	n/a	n/a	n/a	n/a	7.2	25
Bristol-Myers Squibb Company US Patent					Assay Description The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 μl prepared from 7.5 μl additions of microsomes (p...				US Patent US8969586 (2015) BindingDB Entry DOI: 10.7270/Q2MW2FVH
					More data for this Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase (Homo sapiens (Human))	BDBM144619 (US8969586, 30 | US9598436, 30) Show SMILES Clc1ccncc1-c1cccc2c(noc12)C1CC1 Show InChI InChI=1S/C15H11ClN2O/c16-13-6-7-17-8-12(13)10-2-1-3-11-14(9-4-5-9)18-19-15(10)11/h1-3,6-9H,4-5H2	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	48	n/a	n/a	n/a	n/a	7.2	25
Bristol-Myers Squibb Company US Patent					Assay Description The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 μl prepared from 7.5 μl additions of microsomes (p...				US Patent US8969586 (2015) BindingDB Entry DOI: 10.7270/Q2MW2FVH
					More data for this Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase (Homo sapiens (Human))	BDBM144628 (US8969586, 109 | US9598436, 109) Show SMILES Fc1ccc(cc1)-c1csc2c(cccc12)-c1cncc2ccccc12 Show InChI InChI=1S/C23H14FNS/c24-17-10-8-15(9-11-17)22-14-26-23-19(6-3-7-20(22)23)21-13-25-12-16-4-1-2-5-18(16)21/h1-14H	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	56	n/a	n/a	n/a	n/a	7.2	25
Bristol-Myers Squibb Company US Patent					Assay Description The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 μl prepared from 7.5 μl additions of microsomes (p...				US Patent US8969586 (2015) BindingDB Entry DOI: 10.7270/Q2MW2FVH
					More data for this Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase (Homo sapiens (Human))	BDBM144618 (US8969586, 26 | US9598436, 26) Show SMILES FC(F)(F)COc1ncncc1-c1cccc2c(noc12)-c1cnccn1 Show InChI InChI=1S/C17H10F3N5O2/c18-17(19,20)8-26-16-12(6-22-9-24-16)10-2-1-3-11-14(25-27-15(10)11)13-7-21-4-5-23-13/h1-7,9H,8H2	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	65	n/a	n/a	n/a	n/a	7.2	25
Bristol-Myers Squibb Company US Patent					Assay Description The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 μl prepared from 7.5 μl additions of microsomes (p...				US Patent US8969586 (2015) BindingDB Entry DOI: 10.7270/Q2MW2FVH
					More data for this Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase (Homo sapiens (Human))	BDBM144624 (US8969586, 94 | US9598436, 94) Show SMILES Cc1ccncc1-c1ccnc2c(csc12)-c1nccs1 Show InChI InChI=1S/C16H11N3S2/c1-10-2-4-17-8-12(10)11-3-5-18-14-13(9-21-15(11)14)16-19-6-7-20-16/h2-9H,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	76	n/a	n/a	n/a	n/a	7.2	25
Bristol-Myers Squibb Company US Patent					Assay Description The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 μl prepared from 7.5 μl additions of microsomes (p...				US Patent US8969586 (2015) BindingDB Entry DOI: 10.7270/Q2MW2FVH
					More data for this Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase (Homo sapiens (Human))	BDBM144631 (US8969586, 129 | US9598436, 129) Show SMILES COc1ccc(COc2noc3c(cccc23)-c2cnccc2C)cc1 Show InChI InChI=1S/C21H18N2O3/c1-14-10-11-22-12-19(14)17-4-3-5-18-20(17)26-23-21(18)25-13-15-6-8-16(24-2)9-7-15/h3-12H,13H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	79	n/a	n/a	n/a	n/a	7.2	25
Bristol-Myers Squibb Company US Patent					Assay Description The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 μl prepared from 7.5 μl additions of microsomes (p...				US Patent US8969586 (2015) BindingDB Entry DOI: 10.7270/Q2MW2FVH
					More data for this Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase (Homo sapiens (Human))	BDBM144617 (US8969586, 14 | US9598436, 14) Show SMILES Fc1ccc(cc1)-c1noc2c(cccc12)-c1cncn2cccc12 Show InChI InChI=1S/C20H12FN3O/c21-14-8-6-13(7-9-14)19-16-4-1-3-15(20(16)25-23-19)17-11-22-12-24-10-2-5-18(17)24/h1-12H	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	192	n/a	n/a	n/a	n/a	7.2	25
Bristol-Myers Squibb Company US Patent					Assay Description The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 μl prepared from 7.5 μl additions of microsomes (p...				US Patent US8969586 (2015) BindingDB Entry DOI: 10.7270/Q2MW2FVH
					More data for this Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase (Homo sapiens (Human))	BDBM144630 (US8969586, 128 | US9598436, 128) Show SMILES Cc1ccncc1-c1cccc2c(OCc3ccc(Cl)cc3)noc12 Show InChI InChI=1S/C20H15ClN2O2/c1-13-9-10-22-11-18(13)16-3-2-4-17-19(16)25-23-20(17)24-12-14-5-7-15(21)8-6-14/h2-11H,12H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	251	n/a	n/a	n/a	n/a	7.2	25
Bristol-Myers Squibb Company US Patent					Assay Description The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 μl prepared from 7.5 μl additions of microsomes (p...				US Patent US8969586 (2015) BindingDB Entry DOI: 10.7270/Q2MW2FVH
					More data for this Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase (Homo sapiens (Human))	BDBM144615 (US8969586, 4 | US9598436, 4) Show SMILES Cc1ncncc1-c1cccc2c(noc12)-c1ccccc1 Show InChI InChI=1S/C18H13N3O/c1-12-16(10-19-11-20-12)14-8-5-9-15-17(21-22-18(14)15)13-6-3-2-4-7-13/h2-11H,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	357	n/a	n/a	n/a	n/a	7.2	25
Bristol-Myers Squibb Company US Patent					Assay Description The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 μl prepared from 7.5 μl additions of microsomes (p...				US Patent US8969586 (2015) BindingDB Entry DOI: 10.7270/Q2MW2FVH
					More data for this Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase (Homo sapiens (Human))	BDBM144621 (US8969586, 57 | US9598436, 57) Show SMILES Clc1ccccc1-c1noc2c(cccc12)-c1cncnc1-n1nccn1 Show InChI InChI=1S/C19H11ClN6O/c20-16-7-2-1-4-13(16)17-14-6-3-5-12(18(14)27-25-17)15-10-21-11-22-19(15)26-23-8-9-24-26/h1-11H	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	524	n/a	n/a	n/a	n/a	7.2	25
Bristol-Myers Squibb Company US Patent					Assay Description The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 μl prepared from 7.5 μl additions of microsomes (p...				US Patent US8969586 (2015) BindingDB Entry DOI: 10.7270/Q2MW2FVH
					More data for this Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase (Homo sapiens (Human))	BDBM144622 (US8969586, 68) Show SMILES COCCOc1noc2c(cccc12)-c1cnccc1C Show InChI InChI=1S/C16H16N2O3/c1-11-6-7-17-10-14(11)12-4-3-5-13-15(12)21-18-16(13)20-9-8-19-2/h3-7,10H,8-9H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	524	n/a	n/a	n/a	n/a	7.2	25
Bristol-Myers Squibb Company US Patent					Assay Description The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 μl prepared from 7.5 μl additions of microsomes (p...				US Patent US8969586 (2015) BindingDB Entry DOI: 10.7270/Q2MW2FVH
					More data for this Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase (Homo sapiens (Human))	BDBM144629 (US8969586, 124 | US9598436, 124) Show SMILES Cc1ccncc1-c1cccc2c(OCc3ccc4ccccc4c3)noc12 Show InChI InChI=1S/C24H18N2O2/c1-16-11-12-25-14-22(16)20-7-4-8-21-23(20)28-26-24(21)27-15-17-9-10-18-5-2-3-6-19(18)13-17/h2-14H,15H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	611	n/a	n/a	n/a	n/a	7.2	25
Bristol-Myers Squibb Company US Patent					Assay Description The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 μl prepared from 7.5 μl additions of microsomes (p...				US Patent US8969586 (2015) BindingDB Entry DOI: 10.7270/Q2MW2FVH
					More data for this Ligand-Target Pair