Compile Data Set for Download or QSAR

Found 174 hits with Last Name = 'mahon' and Initial = 'mf'   

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
Cholecystokinin receptor type A (RAT)	BDBM50281617 (Asp Tyr (OSO3H) Met Gly Trp Met Asp Phe | CHEMBL26...) Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O Show InChI InChI=1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)24-41(61)62)21-28-12-14-31(15-13-28)75-78(72,73)74)45(67)52-26-40(60)54-38(23-30-22-29-10-6-7-11-33(29)53-30)48(70)56-35(17-19-77-2)46(68)59-39(25-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,22,32,34-39,53H,16-21,23-26,50H2,1-2H3,(H2,51,65)(H,52,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem	Article	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for the inhibition of specific binding of [125I]-Bolton Hunter CCK-8 to Cholecystokinin type A receptor in the rat pancreas				Bioorg Med Chem Lett 3: 667-670 (1993) Article DOI: 10.1016/S0960-894X(01)81250-6 BindingDB Entry DOI: 10.7270/Q2K937G9
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM24341 (4-{[(4-chloro-3-hydroxyphenyl)methyl](4H-1,2,4-tri...) Show SMILES Oc1cc(CN(c2ccc(cc2)C#N)n2cnnc2)ccc1Cl Show InChI InChI=1S/C16H12ClN5O/c17-15-6-3-13(7-16(15)23)9-22(21-10-19-20-11-21)14-4-1-12(8-18)2-5-14/h1-7,10-11,23H,9H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.180	n/a	n/a	n/a	n/a	7.5	37
University of Bath					Assay Description The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...				J Med Chem 50: 3540-60 (2007) Article DOI: 10.1021/jm061462b BindingDB Entry DOI: 10.7270/Q2348HP4
					More data for this Ligand-Target Pair
Gastrin/cholecystokinin type B receptor (MOUSE)	BDBM50281617 (Asp Tyr (OSO3H) Met Gly Trp Met Asp Phe | CHEMBL26...) Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O Show InChI InChI=1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)24-41(61)62)21-28-12-14-31(15-13-28)75-78(72,73)74)45(67)52-26-40(60)54-38(23-30-22-29-10-6-7-11-33(29)53-30)48(70)56-35(17-19-77-2)46(68)59-39(25-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,22,32,34-39,53H,16-21,23-26,50H2,1-2H3,(H2,51,65)(H,52,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem	Article	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for the inhibition of specific binding of [125I]-Bolton Hunter CCK-8 to Cholecystokinin type B receptor in mouse cerebral cortex				Bioorg Med Chem Lett 3: 667-670 (1993) Article DOI: 10.1016/S0960-894X(01)81250-6 BindingDB Entry DOI: 10.7270/Q2K937G9
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM24328 (4-{[(4-hydroxy-3-iodophenyl)methyl](4H-1,2,4-triaz...) Show SMILES Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1I Show InChI InChI=1S/C16H12IN5O/c17-15-7-13(3-6-16(15)23)9-22(21-10-19-20-11-21)14-4-1-12(8-18)2-5-14/h1-7,10-11,23H,9H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.330	n/a	n/a	n/a	n/a	7.5	37
University of Bath					Assay Description The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...				J Med Chem 50: 3540-60 (2007) Article DOI: 10.1021/jm061462b BindingDB Entry DOI: 10.7270/Q2348HP4
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM24344 (4-({[3-hydroxy-4-(trifluoromethyl)phenyl]methyl}(4...) Show SMILES Oc1cc(CN(c2ccc(cc2)C#N)n2cnnc2)ccc1C(F)(F)F Show InChI InChI=1S/C17H12F3N5O/c18-17(19,20)15-6-3-13(7-16(15)26)9-25(24-10-22-23-11-24)14-4-1-12(8-21)2-5-14/h1-7,10-11,26H,9H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath					Assay Description The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...				J Med Chem 50: 3540-60 (2007) Article DOI: 10.1021/jm061462b BindingDB Entry DOI: 10.7270/Q2348HP4
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM10016 (4-{[(4-bromophenyl)methyl](4H-1,2,4-triazol-4-yl)a...) Show SMILES Brc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1 Show InChI InChI=1S/C16H12BrN5/c17-15-5-1-14(2-6-15)10-22(21-11-19-20-12-21)16-7-3-13(9-18)4-8-16/h1-8,11-12H,10H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	7.5	37
University of Bath					Assay Description The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...				J Med Chem 50: 3540-60 (2007) Article DOI: 10.1021/jm061462b BindingDB Entry DOI: 10.7270/Q2348HP4
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM24342 (4-{[(4-bromo-3-hydroxyphenyl)methyl](4H-1,2,4-tria...) Show SMILES Oc1cc(CN(c2ccc(cc2)C#N)n2cnnc2)ccc1Br Show InChI InChI=1S/C16H12BrN5O/c17-15-6-3-13(7-16(15)23)9-22(21-10-19-20-11-21)14-4-1-12(8-18)2-5-14/h1-7,10-11,23H,9H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	7.5	37
University of Bath					Assay Description The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...				J Med Chem 50: 3540-60 (2007) Article DOI: 10.1021/jm061462b BindingDB Entry DOI: 10.7270/Q2348HP4
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM24332 (4-{[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl](4H...) Show SMILES COc1cc(CN(c2ccc(cc2)C#N)n2cnnc2)cc(Cl)c1O Show InChI InChI=1S/C17H14ClN5O2/c1-25-16-7-13(6-15(18)17(16)24)9-23(22-10-20-21-11-22)14-4-2-12(8-19)3-5-14/h2-7,10-11,24H,9H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.510	n/a	n/a	n/a	n/a	7.5	37
University of Bath					Assay Description The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...				J Med Chem 50: 3540-60 (2007) Article DOI: 10.1021/jm061462b BindingDB Entry DOI: 10.7270/Q2348HP4
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM24340 (4-{[(4-fluoro-3-hydroxyphenyl)methyl](4H-1,2,4-tri...) Show SMILES Oc1cc(CN(c2ccc(cc2)C#N)n2cnnc2)ccc1F Show InChI InChI=1S/C16H12FN5O/c17-15-6-3-13(7-16(15)23)9-22(21-10-19-20-11-21)14-4-1-12(8-18)2-5-14/h1-7,10-11,23H,9H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	7.5	37
University of Bath					Assay Description The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...				J Med Chem 50: 3540-60 (2007) Article DOI: 10.1021/jm061462b BindingDB Entry DOI: 10.7270/Q2348HP4
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM24335 ((5-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]m...) Show SMILES NS(=O)(=O)Oc1cc(CN(c2ccc(cc2)C#N)n2cnnc2)ccc1F Show InChI InChI=1S/C16H13FN6O3S/c17-15-6-3-13(7-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.770	n/a	n/a	n/a	n/a	7.5	37
University of Bath					Assay Description The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...				J Med Chem 50: 3540-60 (2007) Article DOI: 10.1021/jm061462b BindingDB Entry DOI: 10.7270/Q2348HP4
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM10020 ((2-bromo-4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl...) Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1Br Show InChI InChI=1S/C16H13BrN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	0.820	n/a	n/a	n/a	n/a	7.5	37
University of Bath					Assay Description The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...				J Med Chem 50: 3540-60 (2007) Article DOI: 10.1021/jm061462b BindingDB Entry DOI: 10.7270/Q2348HP4
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM24331 (4-({[4-hydroxy-3-(trifluoromethyl)phenyl]methyl}(4...) Show SMILES Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1C(F)(F)F Show InChI InChI=1S/C17H12F3N5O/c18-17(19,20)15-7-13(3-6-16(15)26)9-25(24-10-22-23-11-24)14-4-1-12(8-21)2-5-14/h1-7,10-11,26H,9H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.880	n/a	n/a	n/a	n/a	7.5	37
University of Bath					Assay Description The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...				J Med Chem 50: 3540-60 (2007) Article DOI: 10.1021/jm061462b BindingDB Entry DOI: 10.7270/Q2348HP4
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM24336 ((2-chloro-5-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-y...) Show SMILES NS(=O)(=O)Oc1cc(CN(c2ccc(cc2)C#N)n2cnnc2)ccc1Cl Show InChI InChI=1S/C16H13ClN6O3S/c17-15-6-3-13(7-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.920	n/a	n/a	n/a	n/a	7.5	37
University of Bath					Assay Description The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...				J Med Chem 50: 3540-60 (2007) Article DOI: 10.1021/jm061462b BindingDB Entry DOI: 10.7270/Q2348HP4
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM24327 (4-{[(3-bromo-4-hydroxyphenyl)methyl](4H-1,2,4-tria...) Show SMILES Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1Br Show InChI InChI=1S/C16H12BrN5O/c17-15-7-13(3-6-16(15)23)9-22(21-10-19-20-11-21)14-4-1-12(8-18)2-5-14/h1-7,10-11,23H,9H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	7.5	37
University of Bath					Assay Description The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...				J Med Chem 50: 3540-60 (2007) Article DOI: 10.1021/jm061462b BindingDB Entry DOI: 10.7270/Q2348HP4
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM24343 (4-{[(3-hydroxy-4-methoxyphenyl)methyl](4H-1,2,4-tr...) Show SMILES COc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1O Show InChI InChI=1S/C17H15N5O2/c1-24-17-7-4-14(8-16(17)23)10-22(21-11-19-20-12-21)15-5-2-13(9-18)3-6-15/h2-8,11-12,23H,10H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath					Assay Description The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...				J Med Chem 50: 3540-60 (2007) Article DOI: 10.1021/jm061462b BindingDB Entry DOI: 10.7270/Q2348HP4
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM24320 ((4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]m...) Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1I Show InChI InChI=1S/C16H13IN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	7.5	37
University of Bath					Assay Description The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...				J Med Chem 50: 3540-60 (2007) Article DOI: 10.1021/jm061462b BindingDB Entry DOI: 10.7270/Q2348HP4
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM13058 (6-oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]chromen-...) Show SMILES NS(=O)(=O)Oc1ccc2c3CCCCCc3c(=O)oc2c1 Show InChI InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath					Assay Description The extent of in vitro inhibition of sulfatase activities was assessed using intact monolayers of JEG-3 cells. Sulfatase activity was measured using ...				J Med Chem 50: 3540-60 (2007) Article DOI: 10.1021/jm061462b BindingDB Entry DOI: 10.7270/Q2348HP4
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM10019 ((2-chloro-4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-y...) Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1Cl Show InChI InChI=1S/C16H13ClN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.30	n/a	n/a	n/a	n/a	7.5	37
University of Bath					Assay Description The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...				J Med Chem 50: 3540-60 (2007) Article DOI: 10.1021/jm061462b BindingDB Entry DOI: 10.7270/Q2348HP4
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM24326 (4-{[(3-chloro-4-hydroxyphenyl)methyl](4H-1,2,4-tri...) Show SMILES Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1Cl Show InChI InChI=1S/C16H12ClN5O/c17-15-7-13(3-6-16(15)23)9-22(21-10-19-20-11-21)14-4-1-12(8-18)2-5-14/h1-7,10-11,23H,9H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.5	n/a	n/a	n/a	n/a	7.5	37
University of Bath					Assay Description The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...				J Med Chem 50: 3540-60 (2007) Article DOI: 10.1021/jm061462b BindingDB Entry DOI: 10.7270/Q2348HP4
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM24329 (4-{[(4-hydroxy-3-methoxyphenyl)methyl](4H-1,2,4-tr...) Show SMILES COc1cc(CN(c2ccc(cc2)C#N)n2cnnc2)ccc1O Show InChI InChI=1S/C17H15N5O2/c1-24-17-8-14(4-7-16(17)23)10-22(21-11-19-20-12-21)15-5-2-13(9-18)3-6-15/h2-8,11-12,23H,10H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.80	n/a	n/a	n/a	n/a	7.5	37
University of Bath					Assay Description The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...				J Med Chem 50: 3540-60 (2007) Article DOI: 10.1021/jm061462b BindingDB Entry DOI: 10.7270/Q2348HP4
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM24339 (4-{[(3-hydroxyphenyl)methyl](4H-1,2,4-triazol-4-yl...) Show SMILES Oc1cccc(CN(c2ccc(cc2)C#N)n2cnnc2)c1 Show InChI InChI=1S/C16H13N5O/c17-9-13-4-6-15(7-5-13)21(20-11-18-19-12-20)10-14-2-1-3-16(22)8-14/h1-8,11-12,22H,10H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.80	n/a	n/a	n/a	n/a	7.5	37
University of Bath					Assay Description The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...				J Med Chem 50: 3540-60 (2007) Article DOI: 10.1021/jm061462b BindingDB Entry DOI: 10.7270/Q2348HP4
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM24323 ((2-chloro-4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-y...) Show SMILES COc1cc(CN(c2ccc(cc2)C#N)n2cnnc2)cc(Cl)c1OS(N)(=O)=O Show InChI InChI=1S/C17H15ClN6O4S/c1-27-16-7-13(6-15(18)17(16)28-29(20,25)26)9-24(23-10-21-22-11-23)14-4-2-12(8-19)3-5-14/h2-7,10-11H,9H2,1H3,(H2,20,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.90	n/a	n/a	n/a	n/a	7.5	37
University of Bath					Assay Description The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...				J Med Chem 50: 3540-60 (2007) Article DOI: 10.1021/jm061462b BindingDB Entry DOI: 10.7270/Q2348HP4
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM24325 (4-{[(3-fluoro-4-hydroxyphenyl)methyl](4H-1,2,4-tri...) Show SMILES Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1F Show InChI InChI=1S/C16H12FN5O/c17-15-7-13(3-6-16(15)23)9-22(21-10-19-20-11-21)14-4-1-12(8-18)2-5-14/h1-7,10-11,23H,9H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.90	n/a	n/a	n/a	n/a	7.5	37
University of Bath					Assay Description The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...				J Med Chem 50: 3540-60 (2007) Article DOI: 10.1021/jm061462b BindingDB Entry DOI: 10.7270/Q2348HP4
					More data for this Ligand-Target Pair
Gastrin/cholecystokinin type B receptor (MOUSE)	BDBM50281619 ((1R,2S)-1-[(R)-2-(Adamantan-2-yloxycarbonylamino)-...) Show SMILES COC(=O)[C@]1(C[C@H]1c1ccccc1)NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3 |wU:4.3,6.7,16.18,wD:4.14,16.31,TLB:31:32:35.34.41:37.38.39,31:32:34:37.38.36,THB:39:40:34:37.38.36,39:37:34:32.40.41,36:37:32:35.34.41,36:35:32:37.38.39,(20.02,-13.17,;18.68,-13.94,;17.35,-13.17,;17.35,-11.63,;16,-13.94,;17.1,-15.02,;16,-15.7,;17.34,-16.47,;18.66,-15.7,;19.98,-16.46,;19.99,-18.01,;18.65,-18.78,;17.33,-18.01,;14.67,-13.17,;13.34,-13.94,;13.31,-15.23,;12,-13.17,;10.66,-12.39,;13.34,-12.38,;13.33,-10.83,;12.28,-9.9,;12.56,-8.52,;13.87,-8.08,;14.16,-6.72,;15.46,-6.27,;16.52,-7.2,;16.25,-8.57,;14.93,-9.01,;10.66,-13.94,;9.33,-13.17,;9.33,-11.63,;8,-13.94,;6.65,-13.17,;6.65,-14.72,;6.06,-16.1,;4.26,-15.35,;2.88,-15.81,;3.98,-14.72,;5.32,-15.48,;3.98,-13.17,;5.32,-12.39,;4.26,-13.48,)| Show InChI InChI=1S/C34H39N3O5/c1-33(17-25-19-35-28-11-7-6-10-26(25)28,37-32(40)42-29-23-13-20-12-21(15-23)16-24(29)14-20)30(38)36-34(31(39)41-2)18-27(34)22-8-4-3-5-9-22/h3-11,19-21,23-24,27,29,35H,12-18H2,1-2H3,(H,36,38)(H,37,40)/t20?,21?,23?,24?,27-,29?,33+,34+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	3.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for the inhibition of specific binding of [125I]-Bolton Hunter CCK-8 to Cholecystokinin type B receptor in mouse cerebral cortex				Bioorg Med Chem Lett 3: 667-670 (1993) Article DOI: 10.1016/S0960-894X(01)81250-6 BindingDB Entry DOI: 10.7270/Q2K937G9
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM24337 ((2-bromo-5-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl...) Show SMILES NS(=O)(=O)Oc1cc(CN(c2ccc(cc2)C#N)n2cnnc2)ccc1Br Show InChI InChI=1S/C16H13BrN6O3S/c17-15-6-3-13(7-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.90	n/a	n/a	n/a	n/a	7.5	37
University of Bath					Assay Description The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...				J Med Chem 50: 3540-60 (2007) Article DOI: 10.1021/jm061462b BindingDB Entry DOI: 10.7270/Q2348HP4
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM24333 (4-{[(3,5-dichloro-4-hydroxyphenyl)methyl](4H-1,2,4...) Show SMILES Oc1c(Cl)cc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1Cl Show InChI InChI=1S/C16H11Cl2N5O/c17-14-5-12(6-15(18)16(14)24)8-23(22-9-20-21-10-22)13-3-1-11(7-19)2-4-13/h1-6,9-10,24H,8H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	7.60	n/a	n/a	n/a	n/a	7.5	37
University of Bath					Assay Description The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...				J Med Chem 50: 3540-60 (2007) Article DOI: 10.1021/jm061462b BindingDB Entry DOI: 10.7270/Q2348HP4
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM10018 ((4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]m...) Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1F Show InChI InChI=1S/C16H13FN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	7.5	37
University of Bath					Assay Description The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...				J Med Chem 50: 3540-60 (2007) Article DOI: 10.1021/jm061462b BindingDB Entry DOI: 10.7270/Q2348HP4
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM24338 ((5-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]m...) Show SMILES COc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1OS(N)(=O)=O Show InChI InChI=1S/C17H16N6O4S/c1-26-16-7-4-14(8-17(16)27-28(19,24)25)10-23(22-11-20-21-12-22)15-5-2-13(9-18)3-6-15/h2-8,11-12H,10H2,1H3,(H2,19,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	7.5	37
University of Bath					Assay Description The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...				J Med Chem 50: 3540-60 (2007) Article DOI: 10.1021/jm061462b BindingDB Entry DOI: 10.7270/Q2348HP4
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50341860 (8-chloro-2-(4-(4-(4-fluorophenyl)-5,6-dihydropyrid...) Show SMILES Fc1ccc(cc1)C1=CCN(CCCCc2nc3c(Cl)cccc3c(=O)[nH]2)CC1 |t:8| Show InChI InChI=1S/C23H23ClFN3O/c24-20-5-3-4-19-22(20)26-21(27-23(19)29)6-1-2-13-28-14-11-17(12-15-28)16-7-9-18(25)10-8-16/h3-5,7-11H,1-2,6,12-15H2,(H,26,27,29)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Inhibition of full length human PARP-1 after 10 mins by FlashPlate scintillation proximity assay				J Med Chem 54: 2049-59 (2011) Article DOI: 10.1021/jm1010918 BindingDB Entry DOI: 10.7270/Q24B31NC
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM50171448 ((9BETA,14BETA,17BETA)-17-HYDROXY-2-METHOXYESTRA-1,...) Show SMILES COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1OS(N)(=O)=O Show InChI InChI=1S/C19H27NO5S/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-17(25-26(20,22)23)16(24-2)10-14(11)12/h9-10,12-13,15,18,21H,3-8H2,1-2H3,(H2,20,22,23)/t12-,13+,15-,18-,19-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Inhibition of steroid sulfatase-mediated coversion of [3H]E1S to E1				J Med Chem 51: 1295-308 (2008) Article DOI: 10.1021/jm701319c BindingDB Entry DOI: 10.7270/Q2M0468S
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM10019 ((2-chloro-4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-y...) Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1Cl Show InChI InChI=1S/C16H13ClN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath					Assay Description The extent of in vitro inhibition of sulfatase activities was assessed using intact monolayers of JEG-3 cells. Sulfatase activity was measured using ...				J Med Chem 50: 3540-60 (2007) Article DOI: 10.1021/jm061462b BindingDB Entry DOI: 10.7270/Q2348HP4
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM50134329 (CHEMBL122708 | Sulfamic acid (11R,12S,15S,16S)-13-...) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(N)(=O)=O)ccc34)[C@@H]1CCC2=O Show InChI InChI=1S/C18H23NO4S/c1-18-9-8-14-13-5-3-12(23-24(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16H,2,4,6-9H2,1H3,(H2,19,21,22)/t14-,15-,16+,18+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Inhibitory concentration against steroid sulfatase in placental microsomes				J Med Chem 48: 5243-56 (2005) Article DOI: 10.1021/jm050066a BindingDB Entry DOI: 10.7270/Q2NZ875B
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM24324 (4-{[(4-hydroxyphenyl)methyl](4H-1,2,4-triazol-4-yl...) Show SMILES Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1 Show InChI InChI=1S/C16H13N5O/c17-9-13-1-5-15(6-2-13)21(20-11-18-19-12-20)10-14-3-7-16(22)8-4-14/h1-8,11-12,22H,10H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	7.5	37
University of Bath					Assay Description The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...				J Med Chem 50: 3540-60 (2007) Article DOI: 10.1021/jm061462b BindingDB Entry DOI: 10.7270/Q2348HP4
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM24330 (5-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]me...) Show SMILES Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1C#N Show InChI InChI=1S/C17H12N6O/c18-8-13-1-4-16(5-2-13)23(22-11-20-21-12-22)10-14-3-6-17(24)15(7-14)9-19/h1-7,11-12,24H,10H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	7.5	37
University of Bath					Assay Description The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...				J Med Chem 50: 3540-60 (2007) Article DOI: 10.1021/jm061462b BindingDB Entry DOI: 10.7270/Q2348HP4
					More data for this Ligand-Target Pair
Cholecystokinin receptor type A (RAT)	BDBM50281619 ((1R,2S)-1-[(R)-2-(Adamantan-2-yloxycarbonylamino)-...) Show SMILES COC(=O)[C@]1(C[C@H]1c1ccccc1)NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3 |wU:4.3,6.7,16.18,wD:4.14,16.31,TLB:31:32:35.34.41:37.38.39,31:32:34:37.38.36,THB:39:40:34:37.38.36,39:37:34:32.40.41,36:37:32:35.34.41,36:35:32:37.38.39,(20.02,-13.17,;18.68,-13.94,;17.35,-13.17,;17.35,-11.63,;16,-13.94,;17.1,-15.02,;16,-15.7,;17.34,-16.47,;18.66,-15.7,;19.98,-16.46,;19.99,-18.01,;18.65,-18.78,;17.33,-18.01,;14.67,-13.17,;13.34,-13.94,;13.31,-15.23,;12,-13.17,;10.66,-12.39,;13.34,-12.38,;13.33,-10.83,;12.28,-9.9,;12.56,-8.52,;13.87,-8.08,;14.16,-6.72,;15.46,-6.27,;16.52,-7.2,;16.25,-8.57,;14.93,-9.01,;10.66,-13.94,;9.33,-13.17,;9.33,-11.63,;8,-13.94,;6.65,-13.17,;6.65,-14.72,;6.06,-16.1,;4.26,-15.35,;2.88,-15.81,;3.98,-14.72,;5.32,-15.48,;3.98,-13.17,;5.32,-12.39,;4.26,-13.48,)| Show InChI InChI=1S/C34H39N3O5/c1-33(17-25-19-35-28-11-7-6-10-26(25)28,37-32(40)42-29-23-13-20-12-21(15-23)16-24(29)14-20)30(38)36-34(31(39)41-2)18-27(34)22-8-4-3-5-9-22/h3-11,19-21,23-24,27,29,35H,12-18H2,1-2H3,(H,36,38)(H,37,40)/t20?,21?,23?,24?,27-,29?,33+,34+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for the inhibition of specific binding of [125I]-Bolton Hunter CCK-8 to Cholecystokinin type A receptor in the rat pancreas				Bioorg Med Chem Lett 3: 667-670 (1993) Article DOI: 10.1016/S0960-894X(01)81250-6 BindingDB Entry DOI: 10.7270/Q2K937G9
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM24322 ((2-cyano-4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl...) Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1C#N Show InChI InChI=1S/C17H13N7O3S/c18-8-13-1-4-16(5-2-13)24(23-11-21-22-12-23)10-14-3-6-17(15(7-14)9-19)27-28(20,25)26/h1-7,11-12H,10H2,(H2,20,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	7.5	37
University of Bath					Assay Description The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...				J Med Chem 50: 3540-60 (2007) Article DOI: 10.1021/jm061462b BindingDB Entry DOI: 10.7270/Q2348HP4
					More data for this Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 1 (Homo sapiens (Human))	BDBM50237104 (2-((8R,9S,13S,14S,16R)-2-ethyl-3-hydroxy-13-methyl...) Show SMILES CCc1cc2[C@H]3CC[C@@]4(C)[C@@H](C[C@H](CC(=O)NCc5cccnc5)C4=O)[C@@H]3CCc2cc1O |r| Show InChI InChI=1S/C28H34N2O3/c1-3-18-11-23-19(13-25(18)31)6-7-22-21(23)8-9-28(2)24(22)12-20(27(28)33)14-26(32)30-16-17-5-4-10-29-15-17/h4-5,10-11,13,15,20-22,24,31H,3,6-9,12,14,16H2,1-2H3,(H,30,32)/t20-,21+,22-,24+,28+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Inhibitory activity against 17 beta hydroxysteroid dehydrogenase type 1 in T47D cells				J Med Chem 48: 2759-62 (2005) Article DOI: 10.1021/jm049045r BindingDB Entry DOI: 10.7270/Q2BG2PSW
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50341859 (2-(4-chlorophenyl)quinoxaline-5-carboxamide | CHEM...) Show SMILES NC(=O)c1cccc2nc(cnc12)-c1ccc(Cl)cc1 Show InChI InChI=1S/C15H10ClN3O/c16-10-6-4-9(5-7-10)13-8-18-14-11(15(17)20)2-1-3-12(14)19-13/h1-8H,(H2,17,20)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Inhibition of full length human PARP-1 after 10 mins by FlashPlate scintillation proximity assay				J Med Chem 54: 2049-59 (2011) Article DOI: 10.1021/jm1010918 BindingDB Entry DOI: 10.7270/Q24B31NC
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM50171448 ((9BETA,14BETA,17BETA)-17-HYDROXY-2-METHOXYESTRA-1,...) Show SMILES COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1OS(N)(=O)=O Show InChI InChI=1S/C19H27NO5S/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-17(25-26(20,22)23)16(24-2)10-14(11)12/h9-10,12-13,15,18,21H,3-8H2,1-2H3,(H2,20,22,23)/t12-,13+,15-,18-,19-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Inhibitory concentration against steroid sulfatase in placental microsomes				J Med Chem 48: 5243-56 (2005) Article DOI: 10.1021/jm050066a BindingDB Entry DOI: 10.7270/Q2NZ875B
					More data for this Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 1 (Homo sapiens (Human))	BDBM50370656 (CHEMBL1627749) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC(CC(=O)NCc1cccnc1)C2=O Show InChI InChI=1S/C26H30N2O3/c1-26-9-8-21-20-7-5-19(29)11-17(20)4-6-22(21)23(26)12-18(25(26)31)13-24(30)28-15-16-3-2-10-27-14-16/h2-3,5,7,10-11,14,18,21-23,29H,4,6,8-9,12-13,15H2,1H3,(H,28,30)/t18?,21-,22-,23+,26+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Inhibitory activity against 17 beta hydroxysteroid dehydrogenase type 1 in T47D cells				J Med Chem 48: 2759-62 (2005) Article DOI: 10.1021/jm049045r BindingDB Entry DOI: 10.7270/Q2BG2PSW
					More data for this Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 1 (Homo sapiens (Human))	BDBM50370656 (CHEMBL1627749) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC(CC(=O)NCc1cccnc1)C2=O Show InChI InChI=1S/C26H30N2O3/c1-26-9-8-21-20-7-5-19(29)11-17(20)4-6-22(21)23(26)12-18(25(26)31)13-24(30)28-15-16-3-2-10-27-14-16/h2-3,5,7,10-11,14,18,21-23,29H,4,6,8-9,12-13,15H2,1H3,(H,28,30)/t18?,21-,22-,23+,26+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Inhibition of 17-beta HSD1 in T47D cells				J Med Chem 49: 1325-45 (2006) Article DOI: 10.1021/jm050830t BindingDB Entry DOI: 10.7270/Q2C24X7J
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM10020 ((2-bromo-4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl...) Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1Br Show InChI InChI=1S/C16H13BrN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	39	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath					Assay Description The extent of in vitro inhibition of sulfatase activities was assessed using intact monolayers of JEG-3 cells. Sulfatase activity was measured using ...				J Med Chem 50: 3540-60 (2007) Article DOI: 10.1021/jm061462b BindingDB Entry DOI: 10.7270/Q2348HP4
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM50200936 ((9BETA,13ALPHA,14BETA,17ALPHA)-2-METHOXYESTRA-1,3,...) Show SMILES COc1cc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCc2cc1OS(N)(=O)=O)OS(N)(=O)=O |r| Show InChI InChI=1S/C19H28N2O7S2/c1-19-8-7-12-13(15(19)5-6-18(19)28-30(21,24)25)4-3-11-9-17(27-29(20,22)23)16(26-2)10-14(11)12/h9-10,12-13,15,18H,3-8H2,1-2H3,(H2,20,22,23)(H2,21,24,25)/t12-,13+,15-,18-,19-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	39	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Inhibition of steroid sulfatase-mediated coversion of [3H]E1S to E1				J Med Chem 51: 1295-308 (2008) Article DOI: 10.1021/jm701319c BindingDB Entry DOI: 10.7270/Q2M0468S
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM10021 ((3-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]m...) Show SMILES NS(=O)(=O)Oc1cccc(CN(c2ccc(cc2)C#N)n2cnnc2)c1 Show InChI InChI=1S/C16H14N6O3S/c17-9-13-4-6-15(7-5-13)22(21-11-19-20-12-21)10-14-2-1-3-16(8-14)25-26(18,23)24/h1-8,11-12H,10H2,(H2,18,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	39	n/a	n/a	n/a	n/a	7.5	37
University of Bath					Assay Description The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...				J Med Chem 50: 3540-60 (2007) Article DOI: 10.1021/jm061462b BindingDB Entry DOI: 10.7270/Q2348HP4
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM10018 ((4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]m...) Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1F Show InChI InChI=1S/C16H13FN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath					Assay Description The extent of in vitro inhibition of sulfatase activities was assessed using intact monolayers of JEG-3 cells. Sulfatase activity was measured using ...				J Med Chem 50: 3540-60 (2007) Article DOI: 10.1021/jm061462b BindingDB Entry DOI: 10.7270/Q2348HP4
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM50219531 (17beta-carbamoyloxy-3-sulfamoyloxyestra-1,3,5(10)-...) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(N)(=O)=O)ccc34)[C@@H]1CC[C@@H]2OC(N)=O Show InChI InChI=1S/C19H26N2O5S/c1-19-9-8-14-13-5-3-12(26-27(21,23)24)10-11(13)2-4-15(14)16(19)6-7-17(19)25-18(20)22/h3,5,10,14-17H,2,4,6-9H2,1H3,(H2,20,22)(H2,21,23,24)/t14-,15-,16+,17+,19+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Inhibition of steroid sulfatase in placental microsomes				J Med Chem 50: 4431-43 (2007) Article DOI: 10.1021/jm070405v BindingDB Entry DOI: 10.7270/Q2765F21
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM24321 ((4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]m...) Show SMILES COc1cc(CN(c2ccc(cc2)C#N)n2cnnc2)ccc1OS(N)(=O)=O Show InChI InChI=1S/C17H16N6O4S/c1-26-17-8-14(4-7-16(17)27-28(19,24)25)10-23(22-11-20-21-12-22)15-5-2-13(9-18)3-6-15/h2-8,11-12H,10H2,1H3,(H2,19,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	42	n/a	n/a	n/a	n/a	7.5	37
University of Bath					Assay Description The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...				J Med Chem 50: 3540-60 (2007) Article DOI: 10.1021/jm061462b BindingDB Entry DOI: 10.7270/Q2348HP4
					More data for this Ligand-Target Pair
Steryl-sulfatase (Homo sapiens (Human))	BDBM50171450 ((8R,9S,13S,14S)-2-Methoxy-13-methyl-17-oxo-7,8,9,1...) Show SMILES COc1cc2[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CCc2cc1OS(N)(=O)=O Show InChI InChI=1S/C19H25NO5S/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-17(25-26(20,22)23)16(24-2)10-14(11)12/h9-10,12-13,15H,3-8H2,1-2H3,(H2,20,22,23)/t12-,13+,15-,19-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	42	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Inhibitory concentration against steroid sulfatase in placental microsomes				J Med Chem 48: 5243-56 (2005) Article DOI: 10.1021/jm050066a BindingDB Entry DOI: 10.7270/Q2NZ875B
					More data for this Ligand-Target Pair
Gastrin/cholecystokinin type B receptor (MOUSE)	BDBM50281620 ((Z)-2-[(R)-2-(Adamantan-2-yloxycarbonylamino)-3-(1...) Show SMILES C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC(=Cc1ccccc1)C(O)=O |w:30.35,wU:1.0,wD:1.13,THB:15:16:21.23.22:19.18.25,23:24:18:21.22.20,23:21:18:16.24.25,20:21:16:19.18.25,20:19:16:21.23.22,(10.65,-11.82,;11.99,-12.6,;13.33,-11.82,;13.3,-10.27,;12.35,-9.24,;12.77,-7.89,;14.15,-7.6,;14.57,-6.27,;15.93,-5.97,;16.88,-7,;16.45,-8.33,;15.09,-8.64,;10.65,-13.37,;9.31,-12.6,;9.31,-11.06,;7.98,-13.37,;6.65,-12.6,;5.32,-11.82,;3.98,-12.6,;3.98,-14.15,;2.88,-15.23,;4.26,-14.78,;4.26,-12.91,;6.06,-15.53,;6.65,-14.15,;5.32,-14.9,;13.33,-13.37,;13.33,-14.92,;14.67,-12.56,;16,-13.37,;16,-14.92,;15.6,-16.4,;14.1,-16.77,;13.69,-18.25,;14.76,-19.34,;16.26,-18.96,;16.66,-17.47,;17.33,-12.6,;18.67,-13.37,;17.33,-11.06,)| Show InChI InChI=1S/C32H35N3O5/c1-32(17-24-18-33-26-10-6-5-9-25(24)26,30(38)34-27(29(36)37)16-19-7-3-2-4-8-19)35-31(39)40-28-22-12-20-11-21(14-22)15-23(28)13-20/h2-10,16,18,20-23,28,33H,11-15,17H2,1H3,(H,34,38)(H,35,39)(H,36,37)/t20?,21?,22?,23?,28?,32-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	54	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for the inhibition of specific binding of [125I]-Bolton Hunter CCK-8 to Cholecystokinin type B receptor in mouse cerebral cortex				Bioorg Med Chem Lett 3: 667-670 (1993) Article DOI: 10.1016/S0960-894X(01)81250-6 BindingDB Entry DOI: 10.7270/Q2K937G9
					More data for this Ligand-Target Pair
Cholecystokinin receptor type A (RAT)	BDBM50281620 ((Z)-2-[(R)-2-(Adamantan-2-yloxycarbonylamino)-3-(1...) Show SMILES C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC(=Cc1ccccc1)C(O)=O |w:30.35,wU:1.0,wD:1.13,THB:15:16:21.23.22:19.18.25,23:24:18:21.22.20,23:21:18:16.24.25,20:21:16:19.18.25,20:19:16:21.23.22,(10.65,-11.82,;11.99,-12.6,;13.33,-11.82,;13.3,-10.27,;12.35,-9.24,;12.77,-7.89,;14.15,-7.6,;14.57,-6.27,;15.93,-5.97,;16.88,-7,;16.45,-8.33,;15.09,-8.64,;10.65,-13.37,;9.31,-12.6,;9.31,-11.06,;7.98,-13.37,;6.65,-12.6,;5.32,-11.82,;3.98,-12.6,;3.98,-14.15,;2.88,-15.23,;4.26,-14.78,;4.26,-12.91,;6.06,-15.53,;6.65,-14.15,;5.32,-14.9,;13.33,-13.37,;13.33,-14.92,;14.67,-12.56,;16,-13.37,;16,-14.92,;15.6,-16.4,;14.1,-16.77,;13.69,-18.25,;14.76,-19.34,;16.26,-18.96,;16.66,-17.47,;17.33,-12.6,;18.67,-13.37,;17.33,-11.06,)| Show InChI InChI=1S/C32H35N3O5/c1-32(17-24-18-33-26-10-6-5-9-25(24)26,30(38)34-27(29(36)37)16-19-7-3-2-4-8-19)35-31(39)40-28-22-12-20-11-21(14-22)15-23(28)13-20/h2-10,16,18,20-23,28,33H,11-15,17H2,1H3,(H,34,38)(H,35,39)(H,36,37)/t20?,21?,22?,23?,28?,32-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for the inhibition of specific binding of [125I]-Bolton Hunter CCK-8 to Cholecystokinin type A receptor in the rat pancreas				Bioorg Med Chem Lett 3: 667-670 (1993) Article DOI: 10.1016/S0960-894X(01)81250-6 BindingDB Entry DOI: 10.7270/Q2K937G9
					More data for this Ligand-Target Pair

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