Compile Data Set for Download or QSAR

Found 555 hits with Last Name = 'roark' and Initial = 'wh'   

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
Collagenase 3 (Homo sapiens (Human))	BDBM50234334 (BENZYL 6-BENZYL-5,7-DIOXO-6,7-DIHYDRO-5H-[1,3]THIA...) Show SMILES O=C(OCc1ccccc1)c1cn2c(cc(=O)n(Cc3ccccc3)c2=O)s1 Show InChI InChI=1S/C21H16N2O4S/c24-18-11-19-23(21(26)22(18)12-15-7-3-1-4-8-15)13-17(28-19)20(25)27-14-16-9-5-2-6-10-16/h1-11,13H,12,14H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank PC cid PC sid PDB UniChem Patents	PDB Article PubMed	64	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Inhibition of human recombinant full length MMP13 by steady state kinetic assay				J Biol Chem 282: 27781-91 (2007) Article DOI: 10.1074/jbc.M703286200 BindingDB Entry DOI: 10.7270/Q2Z89C58
					More data for this Ligand-Target Pair				3D Structure (crystal)
Renin (Homo sapiens (Human))	BDBM50009873 (6-Acetylamino-2-[2-(morpholine-4-sulfonylamino)-3-...) Show SMILES CC(=O)NCC#CCC(NC(=O)C(Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)NC(CC1CCCCC1)[C@@H](O)CC(=O)N1CCOC(CCN)C1 Show InChI InChI=1S/C38H59N7O9S/c1-28(46)40-17-9-8-14-32(41-38(50)34(25-30-12-6-3-7-13-30)43-55(51,52)45-19-21-53-22-20-45)37(49)42-33(24-29-10-4-2-5-11-29)35(47)26-36(48)44-18-23-54-31(27-44)15-16-39/h3,6-7,12-13,29,31-35,43,47H,2,4-5,10-11,14-27,39H2,1H3,(H,40,46)(H,41,50)(H,42,49)/t31?,32?,33?,34?,35-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibitory activity against monkey plasma renin.				J Med Chem 34: 1258-71 (1991) BindingDB Entry DOI: 10.7270/Q21C1VT6
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM50265079 ((4-[1-methyl-2,4-dioxo-6-(3-phenyl-prop-1-ynyl)-1,...) Show SMILES Cn1c2ccc(cc2c(=O)n(Cc2ccc(cc2)C(O)=O)c1=O)C#CCc1ccccc1 Show InChI InChI=1S/C26H20N2O4/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(26(27)32)17-20-10-13-21(14-11-20)25(30)31/h2-4,6-7,10-16H,8,17H2,1H3,(H,30,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	0.670	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Inhibition of human recombinant MMP13 catalytic domain				J Biol Chem 282: 27781-91 (2007) Article DOI: 10.1074/jbc.M703286200 BindingDB Entry DOI: 10.7270/Q2Z89C58
					More data for this Ligand-Target Pair				3D Structure (crystal)
Renin (Homo sapiens (Human))	BDBM50009879 (4-[6-Acetylamino-2-(3-naphthalen-1-yl-2-naphthalen...) Show SMILES CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CC#CCNC(C)=O)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12 Show InChI InChI=1S/C45H56N4O5/c1-6-31(4)29-47-43(52)28-42(51)41(25-30(2)3)49-45(54)40(23-11-12-24-46-32(5)50)48-44(53)37(26-35-19-13-17-33-15-7-9-21-38(33)35)27-36-20-14-18-34-16-8-10-22-39(34)36/h7-10,13-22,30-31,37,40-42,51H,6,23-29H2,1-5H3,(H,46,50)(H,47,52)(H,48,53)(H,49,54)/t31?,40?,41?,42-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibitory activity against monkey plasma renin.				J Med Chem 34: 1258-71 (1991) BindingDB Entry DOI: 10.7270/Q21C1VT6
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50009911 (6-(3-Methyl-thioureido)-2-[2-(morpholine-4-sulfony...) Show SMILES CNC(=S)NCCCCC(NC(=O)C(Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)NC(CC1CCCCC1)[C@H](O)C(F)(F)C(=O)N1CCOC(CCN)C1 Show InChI InChI=1S/C38H62F2N8O8S2/c1-42-37(57)43-17-9-8-14-30(44-35(51)32(25-28-12-6-3-7-13-28)46-58(53,54)48-19-21-55-22-20-48)34(50)45-31(24-27-10-4-2-5-11-27)33(49)38(39,40)36(52)47-18-23-56-29(26-47)15-16-41/h3,6-7,12-13,27,29-33,46,49H,2,4-5,8-11,14-26,41H2,1H3,(H,44,51)(H,45,50)(H2,42,43,57)/t29?,30?,31?,32?,33-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.30	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibitory activity against monkey plasma renin.				J Med Chem 34: 1258-71 (1991) BindingDB Entry DOI: 10.7270/Q21C1VT6
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50009918 (6-(3-Methyl-thioureido)-2-[2-(morpholine-4-sulfony...) Show SMILES CNC(=S)NCCCCC(NC(=O)C(Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)NC(CC1CCCCC1)[C@@H](O)CC(=O)N1CCOC(CCN)C1 Show InChI InChI=1S/C38H64N8O8S2/c1-40-38(55)41-17-9-8-14-31(42-37(50)33(25-29-12-6-3-7-13-29)44-56(51,52)46-19-21-53-22-20-46)36(49)43-32(24-28-10-4-2-5-11-28)34(47)26-35(48)45-18-23-54-30(27-45)15-16-39/h3,6-7,12-13,28,30-34,44,47H,2,4-5,8-11,14-27,39H2,1H3,(H,42,50)(H,43,49)(H2,40,41,55)/t30?,31?,32?,33?,34-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.20	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibitory activity against monkey plasma renin.				J Med Chem 34: 1258-71 (1991) BindingDB Entry DOI: 10.7270/Q21C1VT6
					More data for this Ligand-Target Pair
Interstitial collagenase (Homo sapiens (Human))	BDBM50062351 ((R)-N*4*-Hydroxy-N*1*-[(S)-2-(1H-indol-3-yl)-1-met...) Show SMILES CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO |r| Show InChI InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	3.30	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Inhibition of MMP1				J Biol Chem 282: 27781-91 (2007) Article DOI: 10.1074/jbc.M703286200 BindingDB Entry DOI: 10.7270/Q2Z89C58
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50009885 (6-(3-Methyl-thioureido)-2-[2-(morpholine-4-sulfony...) Show SMILES CNC(=S)NCC#CCC(NC(=O)C(Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)NC(CC1CCCCC1)[C@@H](O)CC(=O)N1CCOC(CCN)C1 Show InChI InChI=1S/C38H60N8O8S2/c1-40-38(55)41-17-9-8-14-31(42-37(50)33(25-29-12-6-3-7-13-29)44-56(51,52)46-19-21-53-22-20-46)36(49)43-32(24-28-10-4-2-5-11-28)34(47)26-35(48)45-18-23-54-30(27-45)15-16-39/h3,6-7,12-13,28,30-34,44,47H,2,4-5,10-11,14-27,39H2,1H3,(H,42,50)(H,43,49)(H2,40,41,55)/t30?,31?,32?,33?,34-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.30	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibitory activity against monkey plasma renin.				J Med Chem 34: 1258-71 (1991) BindingDB Entry DOI: 10.7270/Q21C1VT6
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50009900 (CHEMBL23944 | {5-{4-[2-(2-Amino-ethyl)-morpholin-4...) Show SMILES CC(C)CC(NC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)C(Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)C(F)(F)C(=O)N1CCOC(CCN)C1 Show InChI InChI=1S/C41H59F2N7O10S/c1-29(2)25-34(36(51)41(42,43)39(54)49-19-24-59-32(27-49)16-17-44)47-37(52)33(15-9-10-18-45-40(55)60-28-31-13-7-4-8-14-31)46-38(53)35(26-30-11-5-3-6-12-30)48-61(56,57)50-20-22-58-23-21-50/h3-8,11-14,29,32-35,48H,9-10,15-28,44H2,1-2H3,(H,45,55)(H,46,53)(H,47,52)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.30	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibitory activity against monkey plasma renin.				J Med Chem 34: 1258-71 (1991) BindingDB Entry DOI: 10.7270/Q21C1VT6
					More data for this Ligand-Target Pair
Matrix metalloproteinase-17 (Homo sapiens (Human))	BDBM50062351 ((R)-N*4*-Hydroxy-N*1*-[(S)-2-(1H-indol-3-yl)-1-met...) Show SMILES CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO |r| Show InChI InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	3.40	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Inhibition of MMP17 catalytic domain				J Biol Chem 282: 27781-91 (2007) Article DOI: 10.1074/jbc.M703286200 BindingDB Entry DOI: 10.7270/Q2Z89C58
					More data for this Ligand-Target Pair
Acyl-CoA:cholesterol acyltransferase (Oryctolagus cuniculus)	BDBM50289025 (CHEMBL164479 | N-(2,6-Diisopropyl-phenyl)-malonami...) Show SMILES CCCCCCCCCCCC[C@H](C)OC(=O)CC(=O)Nc1c(cccc1C(C)C)C(C)C Show InChI InChI=1S/C29H49NO3/c1-7-8-9-10-11-12-13-14-15-16-18-24(6)33-28(32)21-27(31)30-29-25(22(2)3)19-17-20-26(29)23(4)5/h17,19-20,22-24H,7-16,18,21H2,1-6H3,(H,30,31)/t24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol fed rabbits (IAI)...				Bioorg Med Chem Lett 6: 713-718 (1996) Article DOI: 10.1016/0960-894X(96)00098-4 BindingDB Entry DOI: 10.7270/Q2DV1JV5
					More data for this Ligand-Target Pair
Acyl-CoA:cholesterol acyltransferase (Oryctolagus cuniculus)	BDBM50289051 (CHEMBL160103 | N-(2,6-Diisopropyl-phenyl)-malonami...) Show SMILES CCCCCCCCCCCC[C@@H](C)OC(=O)CC(=O)Nc1c(cccc1C(C)C)C(C)C Show InChI InChI=1S/C29H49NO3/c1-7-8-9-10-11-12-13-14-15-16-18-24(6)33-28(32)21-27(31)30-29-25(22(2)3)19-17-20-26(29)23(4)5/h17,19-20,22-24H,7-16,18,21H2,1-6H3,(H,30,31)/t24-/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol fed rabbits (IAI)...				Bioorg Med Chem Lett 6: 713-718 (1996) Article DOI: 10.1016/0960-894X(96)00098-4 BindingDB Entry DOI: 10.7270/Q2DV1JV5
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50009879 (4-[6-Acetylamino-2-(3-naphthalen-1-yl-2-naphthalen...) Show SMILES CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CC#CCNC(C)=O)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12 Show InChI InChI=1S/C45H56N4O5/c1-6-31(4)29-47-43(52)28-42(51)41(25-30(2)3)49-45(54)40(23-11-12-24-46-32(5)50)48-44(53)37(26-35-19-13-17-33-15-7-9-21-38(33)35)27-36-20-14-18-34-16-8-10-22-39(34)36/h7-10,13-22,30-31,37,40-42,51H,6,23-29H2,1-5H3,(H,46,50)(H,47,52)(H,48,53)(H,49,54)/t31?,40?,41?,42-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	4.60	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibitory activity against monkey plasma renin.				J Med Chem 34: 1258-71 (1991) BindingDB Entry DOI: 10.7270/Q21C1VT6
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50009879 (4-[6-Acetylamino-2-(3-naphthalen-1-yl-2-naphthalen...) Show SMILES CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CC#CCNC(C)=O)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12 Show InChI InChI=1S/C45H56N4O5/c1-6-31(4)29-47-43(52)28-42(51)41(25-30(2)3)49-45(54)40(23-11-12-24-46-32(5)50)48-44(53)37(26-35-19-13-17-33-15-7-9-21-38(33)35)27-36-20-14-18-34-16-8-10-22-39(34)36/h7-10,13-22,30-31,37,40-42,51H,6,23-29H2,1-5H3,(H,46,50)(H,47,52)(H,48,53)(H,49,54)/t31?,40?,41?,42-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	4.60	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibitory activity against monkey plasma renin.				J Med Chem 34: 1258-71 (1991) BindingDB Entry DOI: 10.7270/Q21C1VT6
					More data for this Ligand-Target Pair
Matrix metalloproteinase-14 (Homo sapiens (Human))	BDBM50062351 ((R)-N*4*-Hydroxy-N*1*-[(S)-2-(1H-indol-3-yl)-1-met...) Show SMILES CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO |r| Show InChI InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	4.70	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Inhibition of MMP14 catalytic domain				J Biol Chem 282: 27781-91 (2007) Article DOI: 10.1074/jbc.M703286200 BindingDB Entry DOI: 10.7270/Q2Z89C58
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50009884 (CHEMBL279921 | N-[1-{4-[2-(2-Amino-ethyl)-morpholi...) Show SMILES NCCC1CN(CCO1)C(=O)C[C@H](O)C(CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NS(=O)(=O)N1CCOCC1 Show InChI InChI=1S/C36H56N8O8S/c37-12-11-29-24-43(13-18-52-29)34(46)22-33(45)30(19-26-7-3-1-4-8-26)40-35(47)31(21-28-23-38-25-39-28)41-36(48)32(20-27-9-5-2-6-10-27)42-53(49,50)44-14-16-51-17-15-44/h2,5-6,9-10,23,25-26,29-33,42,45H,1,3-4,7-8,11-22,24,37H2,(H,38,39)(H,40,47)(H,41,48)/t29?,30?,31?,32?,33-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibitory activity against monkey plasma renin.				J Med Chem 34: 1258-71 (1991) BindingDB Entry DOI: 10.7270/Q21C1VT6
					More data for this Ligand-Target Pair
Macrophage metalloelastase (Homo sapiens (Human))	BDBM50062351 ((R)-N*4*-Hydroxy-N*1*-[(S)-2-(1H-indol-3-yl)-1-met...) Show SMILES CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO |r| Show InChI InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	5.10	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Inhibition of MMP12 catalytic domain				J Biol Chem 282: 27781-91 (2007) Article DOI: 10.1074/jbc.M703286200 BindingDB Entry DOI: 10.7270/Q2Z89C58
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM50062351 ((R)-N*4*-Hydroxy-N*1*-[(S)-2-(1H-indol-3-yl)-1-met...) Show SMILES CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO |r| Show InChI InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	5.20	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Inhibition of human recombinant MMP13 catalytic domain				J Biol Chem 282: 27781-91 (2007) Article DOI: 10.1074/jbc.M703286200 BindingDB Entry DOI: 10.7270/Q2Z89C58
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50009884 (CHEMBL279921 | N-[1-{4-[2-(2-Amino-ethyl)-morpholi...) Show SMILES NCCC1CN(CCO1)C(=O)C[C@H](O)C(CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NS(=O)(=O)N1CCOCC1 Show InChI InChI=1S/C36H56N8O8S/c37-12-11-29-24-43(13-18-52-29)34(46)22-33(45)30(19-26-7-3-1-4-8-26)40-35(47)31(21-28-23-38-25-39-28)41-36(48)32(20-27-9-5-2-6-10-27)42-53(49,50)44-14-16-51-17-15-44/h2,5-6,9-10,23,25-26,29-33,42,45H,1,3-4,7-8,11-22,24,37H2,(H,38,39)(H,40,47)(H,41,48)/t29?,30?,31?,32?,33-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	5.40	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibitory activity against human plasma renin				J Med Chem 34: 1258-71 (1991) BindingDB Entry DOI: 10.7270/Q21C1VT6
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50016033 (CHEMBL3085574 | {1-[1-{1-[2-(1-Benzylcarbamoyl-3-m...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccc1 Show InChI InChI=1S/C41H59N7O7/c1-26(2)18-31(35(49)22-36(50)45-32(19-27(3)4)37(51)43-23-29-16-12-9-13-17-29)46-39(53)34(21-30-24-42-25-44-30)47-38(52)33(20-28-14-10-8-11-15-28)48-40(54)55-41(5,6)7/h8-17,24-27,31-35,49H,18-23H2,1-7H3,(H,42,44)(H,43,51)(H,45,50)(H,46,53)(H,47,52)(H,48,54)/t31-,32-,33-,34-,35-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	5.70	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibitory activity against human renin				J Med Chem 33: 838-45 (1990) BindingDB Entry DOI: 10.7270/Q2T152M6
					More data for this Ligand-Target Pair
Acyl-CoA:cholesterol acyltransferase (Oryctolagus cuniculus)	BDBM50289024 (CHEMBL422709 | N-(2,6-Diisopropyl-phenyl)-malonami...) Show SMILES CCCCCCCCCCC(C)OC(=O)CC(=O)Nc1c(cccc1C(C)C)C(C)C Show InChI InChI=1S/C27H45NO3/c1-7-8-9-10-11-12-13-14-16-22(6)31-26(30)19-25(29)28-27-23(20(2)3)17-15-18-24(27)21(4)5/h15,17-18,20-22H,7-14,16,19H2,1-6H3,(H,28,29)	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol fed rabbits (IAI)...				Bioorg Med Chem Lett 6: 713-718 (1996) Article DOI: 10.1016/0960-894X(96)00098-4 BindingDB Entry DOI: 10.7270/Q2DV1JV5
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50009872 (4-[6-Acetylamino-2-(3-naphthalen-1-yl-2-naphthalen...) Show SMILES CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CCCCNC(C)=O)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12 Show InChI InChI=1S/C45H60N4O5/c1-6-31(4)29-47-43(52)28-42(51)41(25-30(2)3)49-45(54)40(23-11-12-24-46-32(5)50)48-44(53)37(26-35-19-13-17-33-15-7-9-21-38(33)35)27-36-20-14-18-34-16-8-10-22-39(34)36/h7-10,13-22,30-31,37,40-42,51H,6,11-12,23-29H2,1-5H3,(H,46,50)(H,47,52)(H,48,53)(H,49,54)/t31?,40?,41?,42-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	6.20	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibitory activity against human plasma renin				J Med Chem 34: 1258-71 (1991) BindingDB Entry DOI: 10.7270/Q21C1VT6
					More data for this Ligand-Target Pair
Matrix metalloproteinase-9 (Homo sapiens (Human))	BDBM50062351 ((R)-N*4*-Hydroxy-N*1*-[(S)-2-(1H-indol-3-yl)-1-met...) Show SMILES CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO |r| Show InChI InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	6.70	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Inhibition of MMP9				J Biol Chem 282: 27781-91 (2007) Article DOI: 10.1074/jbc.M703286200 BindingDB Entry DOI: 10.7270/Q2Z89C58
					More data for this Ligand-Target Pair
Acyl-CoA:cholesterol acyltransferase (Oryctolagus cuniculus)	BDBM50069886 ((2,6-Diisopropyl-phenylcarbamoyl)-methanesulfonic ...) Show SMILES CC(C)c1cc(C(C)C)c(OS(=O)(=O)CC(=O)Nc2c(cccc2C(C)C)C(C)C)c(c1)C(C)C Show InChI InChI=1S/C29H43NO4S/c1-17(2)22-14-25(20(7)8)29(26(15-22)21(9)10)34-35(32,33)16-27(31)30-28-23(18(3)4)12-11-13-24(28)19(5)6/h11-15,17-21H,16H2,1-10H3,(H,30,31)	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description In vitro inhibition of ACAT by incubation with [1-14C]-oleolyl-CoA and intestinal microsomes isolated from cholesterol-fed rabbits.				Bioorg Med Chem Lett 8: 289-94 (1999) BindingDB Entry DOI: 10.7270/Q2DN446R
					More data for this Ligand-Target Pair
Acyl-CoA:cholesterol acyltransferase (Oryctolagus cuniculus)	BDBM50069883 ((2,6-Diisopropyl-phenylcarbamoyl)-methanesulfonic ...) Show SMILES CC(C)c1cccc(C(C)C)c1NC(=O)CS(=O)(=O)Oc1c(cccc1C(C)C)C(C)C Show InChI InChI=1S/C26H37NO4S/c1-16(2)20-11-9-12-21(17(3)4)25(20)27-24(28)15-32(29,30)31-26-22(18(5)6)13-10-14-23(26)19(7)8/h9-14,16-19H,15H2,1-8H3,(H,27,28)	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description In vitro inhibition of ACAT by incubation with [1-14C]-oleolyl-CoA and intestinal microsomes isolated from cholesterol-fed rabbits.				Bioorg Med Chem Lett 8: 289-94 (1999) BindingDB Entry DOI: 10.7270/Q2DN446R
					More data for this Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (Homo sapiens (Human))	BDBM50006409 (CHEMBL2367478 | Sodium; 7-[5-(4-fluoro-phenyl)-3-i...) Show SMILES [Na+].CC(C)c1nn(c(c1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccc(F)cc1)-c1ccccc1 Show InChI InChI=1S/C25H27FN2O4.Na/c1-16(2)24-22(13-12-20(29)14-21(30)15-23(31)32)25(17-8-10-18(26)11-9-17)28(27-24)19-6-4-3-5-7-19;/h3-13,16,20-21,29-30H,14-15H2,1-2H3,(H,31,32);/q;+1/p-1/b13-12+;/t20-,21-;/m1./s1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Tested in vitro for the inhibition of HMG-CoA reductase from partially purified microsomal preparations.				J Med Chem 35: 2095-103 (1992) BindingDB Entry DOI: 10.7270/Q2HH6KN8
					More data for this Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (Homo sapiens (Human))	BDBM50006407 (CHEMBL2367472 | Sodium; 7-[5-(4-fluoro-phenyl)-3-i...) Show SMILES [Na+].CC(C)c1nn(c(c1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccc(F)cc1)-c1cnccn1 Show InChI InChI=1S/C23H25FN4O4.Na/c1-14(2)22-19(8-7-17(29)11-18(30)12-21(31)32)23(15-3-5-16(24)6-4-15)28(27-22)20-13-25-9-10-26-20;/h3-10,13-14,17-18,29-30H,11-12H2,1-2H3,(H,31,32);/q;+1/p-1/b8-7+;/t17-,18-;/m1./s1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Tested in vitro for the inhibition of HMG-CoA reductase from partially purified microsomal preparations.				J Med Chem 35: 2095-103 (1992) BindingDB Entry DOI: 10.7270/Q2HH6KN8
					More data for this Ligand-Target Pair
Acyl-CoA:cholesterol acyltransferase (Oryctolagus cuniculus)	BDBM50005955 (CHEMBL40608 | Octadec-9-enoic acid (2,6-diisopropy...) Show SMILES CCCCCCCC\C=C\CCCCCCCC(=O)Nc1c(cccc1C(C)C)C(C)C Show InChI InChI=1S/C30H51NO/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(32)31-30-27(25(2)3)22-21-23-28(30)26(4)5/h13-14,21-23,25-26H,6-12,15-20,24H2,1-5H3,(H,31,32)/b14-13+	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits				J Med Chem 35: 1609-17 (1992) BindingDB Entry DOI: 10.7270/Q2G44QXN
					More data for this Ligand-Target Pair
Stromelysin-1 (Homo sapiens (Human))	BDBM50062351 ((R)-N*4*-Hydroxy-N*1*-[(S)-2-(1H-indol-3-yl)-1-met...) Show SMILES CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO |r| Show InChI InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Inhibition of MMP3 catalytic domain				J Biol Chem 282: 27781-91 (2007) Article DOI: 10.1074/jbc.M703286200 BindingDB Entry DOI: 10.7270/Q2Z89C58
					More data for this Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (Homo sapiens (Human))	BDBM50006407 (CHEMBL2367472 | Sodium; 7-[5-(4-fluoro-phenyl)-3-i...) Show SMILES [Na+].CC(C)c1nn(c(c1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccc(F)cc1)-c1cnccn1 Show InChI InChI=1S/C23H25FN4O4.Na/c1-14(2)22-19(8-7-17(29)11-18(30)12-21(31)32)23(15-3-5-16(24)6-4-15)28(27-22)20-13-25-9-10-26-20;/h3-10,13-14,17-18,29-30H,11-12H2,1-2H3,(H,31,32);/q;+1/p-1/b8-7+;/t17-,18-;/m1./s1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Tested in vitro for the inhibition of HMG-CoA reductase from partially purified microsomal preparations.				J Med Chem 35: 2095-103 (1992) BindingDB Entry DOI: 10.7270/Q2HH6KN8
					More data for this Ligand-Target Pair
Sterol O-acyltransferase 1 (Rattus norvegicus)	BDBM50063243 (CHEMBL161499 | N-(2,6-Diisopropyl-phenyl)-2-pyridi...) Show SMILES CCCCCCCCCCCCOC(=O)C(C(=O)Nc1c(cccc1C(C)C)C(C)C)c1ccccn1 Show InChI InChI=1S/C32H48N2O3/c1-6-7-8-9-10-11-12-13-14-17-23-37-32(36)29(28-21-15-16-22-33-28)31(35)34-30-26(24(2)3)19-18-20-27(30)25(4)5/h15-16,18-22,24-25,29H,6-14,17,23H2,1-5H3,(H,34,35)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description In vitro Acyl coenzyme A:cholesterol acyltransferase inhibition in hepatic microsomes isolated from cholesterol-fed rats				J Med Chem 41: 682-90 (1998) Article DOI: 10.1021/jm970560h BindingDB Entry DOI: 10.7270/Q28051R8
					More data for this Ligand-Target Pair
Angiotensin-converting enzyme (Homo sapiens (Human))	BDBM50368166 (Accupril | QUINAPRIL) Show SMILES CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(O)=O |r| Show InChI InChI=1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/t17-,21-,22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Similars	DrugBank PubMed	n/a	n/a	8.30	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory activity against Angiotensin I converting enzyme from unpurified guinea pig serum				J Med Chem 28: 1291-5 (1985) BindingDB Entry DOI: 10.7270/Q2GF0V34
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50009915 (6-Formylamino-2-(3-naphthalen-1-yl-2-naphthalen-1-...) Show SMILES NCCC1CN(CCO1)C(=O)C[C@H](O)C(CC1CCCCC1)NC(=O)C(CC#CCNC=O)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12 Show InChI InChI=1S/C48H59N5O6/c49-24-23-40-32-53(26-27-59-40)46(56)31-45(55)44(28-34-12-2-1-3-13-34)52-48(58)43(22-8-9-25-50-33-54)51-47(57)39(29-37-18-10-16-35-14-4-6-20-41(35)37)30-38-19-11-17-36-15-5-7-21-42(36)38/h4-7,10-11,14-21,33-34,39-40,43-45,55H,1-3,12-13,22-32,49H2,(H,50,54)(H,51,57)(H,52,58)/t40?,43?,44?,45-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	8.70	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibitory activity against monkey plasma renin.				J Med Chem 34: 1258-71 (1991) BindingDB Entry DOI: 10.7270/Q21C1VT6
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50009916 (6-Acetylamino-2-(3-naphthalen-1-yl-2-naphthalen-1-...) Show SMILES CC(=O)NCC#CCC(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)NC(CC1CCCCC1)[C@@H](O)CC(=O)N1CCOC(CCN)C1 Show InChI InChI=1S/C49H61N5O6/c1-34(55)51-26-10-9-23-44(49(59)53-45(29-35-13-3-2-4-14-35)46(56)32-47(57)54-27-28-60-41(33-54)24-25-50)52-48(58)40(30-38-19-11-17-36-15-5-7-21-42(36)38)31-39-20-12-18-37-16-6-8-22-43(37)39/h5-8,11-12,15-22,35,40-41,44-46,56H,2-4,13-14,23-33,50H2,1H3,(H,51,55)(H,52,58)(H,53,59)/t41?,44?,45?,46-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibitory activity against monkey plasma renin.				J Med Chem 34: 1258-71 (1991) BindingDB Entry DOI: 10.7270/Q21C1VT6
					More data for this Ligand-Target Pair
Neutrophil collagenase (Homo sapiens (Human))	BDBM50062351 ((R)-N*4*-Hydroxy-N*1*-[(S)-2-(1H-indol-3-yl)-1-met...) Show SMILES CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO |r| Show InChI InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	9.70	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Inhibition of MMP8 catalytic domain				J Biol Chem 282: 27781-91 (2007) Article DOI: 10.1074/jbc.M703286200 BindingDB Entry DOI: 10.7270/Q2Z89C58
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50009892 (4-[4-Acetylamino-2-(3-naphthalen-1-yl-2-naphthalen...) Show SMILES CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CCNC(C)=O)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12 Show InChI InChI=1S/C43H56N4O5/c1-6-29(4)27-45-41(50)26-40(49)39(23-28(2)3)47-43(52)38(21-22-44-30(5)48)46-42(51)35(24-33-17-11-15-31-13-7-9-19-36(31)33)25-34-18-12-16-32-14-8-10-20-37(32)34/h7-20,28-29,35,38-40,49H,6,21-27H2,1-5H3,(H,44,48)(H,45,50)(H,46,51)(H,47,52)/t29?,38?,39?,40-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibitory activity against human plasma renin				J Med Chem 34: 1258-71 (1991) BindingDB Entry DOI: 10.7270/Q21C1VT6
					More data for this Ligand-Target Pair
Liver carboxylesterase 1 (Oryctolagus cuniculus (rabbit))	BDBM50063239 (CHEMBL161638 | N-(2,6-Diisopropyl-phenyl)-2-phenyl...) Show SMILES CCCCCCCCCCCCOC(=O)C(C(=O)Nc1c(cccc1C(C)C)C(C)C)c1ccccc1 Show InChI InChI=1S/C33H49NO3/c1-6-7-8-9-10-11-12-13-14-18-24-37-33(36)30(27-20-16-15-17-21-27)32(35)34-31-28(25(2)3)22-19-23-29(31)26(4)5/h15-17,19-23,25-26,30H,6-14,18,24H2,1-5H3,(H,34,35)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibition of Acyl coenzyme A:cholesterol acyltransferase by microsomal LAI assay				J Med Chem 41: 682-90 (1998) Article DOI: 10.1021/jm970560h BindingDB Entry DOI: 10.7270/Q28051R8
					More data for this Ligand-Target Pair
Sterol O-acyltransferase 1 (Rattus norvegicus)	BDBM50063239 (CHEMBL161638 | N-(2,6-Diisopropyl-phenyl)-2-phenyl...) Show SMILES CCCCCCCCCCCCOC(=O)C(C(=O)Nc1c(cccc1C(C)C)C(C)C)c1ccccc1 Show InChI InChI=1S/C33H49NO3/c1-6-7-8-9-10-11-12-13-14-18-24-37-33(36)30(27-20-16-15-17-21-27)32(35)34-31-28(25(2)3)22-19-23-29(31)26(4)5/h15-17,19-23,25-26,30H,6-14,18,24H2,1-5H3,(H,34,35)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description In vitro Acyl coenzyme A:cholesterol acyltransferase inhibition in hepatic microsomes isolated from cholesterol-fed rats				J Med Chem 41: 682-90 (1998) Article DOI: 10.1021/jm970560h BindingDB Entry DOI: 10.7270/Q28051R8
					More data for this Ligand-Target Pair
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM50062351 ((R)-N*4*-Hydroxy-N*1*-[(S)-2-(1H-indol-3-yl)-1-met...) Show SMILES CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO |r| Show InChI InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Inhibition of MMP2				J Biol Chem 282: 27781-91 (2007) Article DOI: 10.1074/jbc.M703286200 BindingDB Entry DOI: 10.7270/Q2Z89C58
					More data for this Ligand-Target Pair
Acyl-CoA:cholesterol acyltransferase (Oryctolagus cuniculus)	BDBM50289048 (CHEMBL164205 | N-(2,6-Diisopropyl-phenyl)-malonami...) Show SMILES CCCCCCCCCCCCOC(=O)CC(=O)Nc1c(cccc1C(C)C)C(C)C Show InChI InChI=1S/C27H45NO3/c1-6-7-8-9-10-11-12-13-14-15-19-31-26(30)20-25(29)28-27-23(21(2)3)17-16-18-24(27)22(4)5/h16-18,21-22H,6-15,19-20H2,1-5H3,(H,28,29)	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol fed rabbits (IAI)...				Bioorg Med Chem Lett 6: 713-718 (1996) Article DOI: 10.1016/0960-894X(96)00098-4 BindingDB Entry DOI: 10.7270/Q2DV1JV5
					More data for this Ligand-Target Pair
Sterol O-acyltransferase 1 (Rattus norvegicus)	BDBM50063226 (CHEMBL160149 | N-(2,6-Diisopropyl-phenyl)-2-phenyl...) Show SMILES CCCCC(C)(C)OC(=O)C(C(=O)Nc1c(cccc1C(C)C)C(C)C)c1ccccc1 Show InChI InChI=1S/C28H39NO3/c1-8-9-18-28(6,7)32-27(31)24(21-14-11-10-12-15-21)26(30)29-25-22(19(2)3)16-13-17-23(25)20(4)5/h10-17,19-20,24H,8-9,18H2,1-7H3,(H,29,30)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description In vitro Acyl coenzyme A:cholesterol acyltransferase inhibition in hepatic microsomes isolated from cholesterol-fed rats				J Med Chem 41: 682-90 (1998) Article DOI: 10.1021/jm970560h BindingDB Entry DOI: 10.7270/Q28051R8
					More data for this Ligand-Target Pair
Acyl-CoA:cholesterol acyltransferase (Oryctolagus cuniculus)	BDBM50289042 (CHEMBL162996 | N-(2,6-Diisopropyl-phenyl)-malonami...) Show SMILES CCCCCCCCCCCCCCC(C)OC(=O)CC(=O)Nc1c(cccc1C(C)C)C(C)C Show InChI InChI=1S/C31H53NO3/c1-7-8-9-10-11-12-13-14-15-16-17-18-20-26(6)35-30(34)23-29(33)32-31-27(24(2)3)21-19-22-28(31)25(4)5/h19,21-22,24-26H,7-18,20,23H2,1-6H3,(H,32,33)	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol fed rabbits (IAI)...				Bioorg Med Chem Lett 6: 713-718 (1996) Article DOI: 10.1016/0960-894X(96)00098-4 BindingDB Entry DOI: 10.7270/Q2DV1JV5
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50009894 (6-(N'-nitro-guanidino)-2-(3-naphthalen-1-yl-2-naph...) Show SMILES NCCC1CN(CCO1)C(=O)C[C@H](O)C(CC1CCCCC1)NC(=O)C(CC#CCNC(=N)N[N+]([O-])=O)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12 Show InChI InChI=1S/C48H60N8O7/c49-24-23-39-32-55(26-27-63-39)45(58)31-44(57)43(28-33-12-2-1-3-13-33)53-47(60)42(22-8-9-25-51-48(50)54-56(61)62)52-46(59)38(29-36-18-10-16-34-14-4-6-20-40(34)36)30-37-19-11-17-35-15-5-7-21-41(35)37/h4-7,10-11,14-21,33,38-39,42-44,57H,1-3,12-13,22-32,49H2,(H,52,59)(H,53,60)(H3,50,51,54)/t39?,42?,43?,44-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibitory activity against monkey plasma renin.				J Med Chem 34: 1258-71 (1991) BindingDB Entry DOI: 10.7270/Q21C1VT6
					More data for this Ligand-Target Pair
Acyl-CoA:cholesterol acyltransferase (Oryctolagus cuniculus)	BDBM50289039 (CHEMBL163293 | N-(2,6-Diisopropyl-phenyl)-malonami...) Show SMILES CCCCCCCCCCCCC(C)(C)OC(=O)CC(=O)Nc1c(cccc1C(C)C)C(C)C Show InChI InChI=1S/C30H51NO3/c1-8-9-10-11-12-13-14-15-16-17-21-30(6,7)34-28(33)22-27(32)31-29-25(23(2)3)19-18-20-26(29)24(4)5/h18-20,23-24H,8-17,21-22H2,1-7H3,(H,31,32)	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol fed rabbits (IAI)...				Bioorg Med Chem Lett 6: 713-718 (1996) Article DOI: 10.1016/0960-894X(96)00098-4 BindingDB Entry DOI: 10.7270/Q2DV1JV5
					More data for this Ligand-Target Pair
Acyl-CoA:cholesterol acyltransferase (Oryctolagus cuniculus)	BDBM50042104 (1-(2,6-Diisopropyl-phenyl)-3-(1-thiophen-2-yl-cycl...) Show SMILES CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(CCCC1)c1cccs1 Show InChI InChI=1S/C23H32N2OS/c1-16(2)18-9-7-10-19(17(3)4)21(18)25-22(26)24-15-23(12-5-6-13-23)20-11-8-14-27-20/h7-11,14,16-17H,5-6,12-13,15H2,1-4H3,(H2,24,25,26)	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits				J Med Chem 36: 3300-7 (1993) BindingDB Entry DOI: 10.7270/Q2M044GN
					More data for this Ligand-Target Pair
Sterol O-acyltransferase 1 (Rattus norvegicus)	BDBM50063231 (CHEMBL159621 | N-(2,6-Diisopropyl-phenyl)-2-phenyl...) Show SMILES CCCCCCCCCCCCC(C)(C)OC(=O)C(C(=O)Nc1c(cccc1C(C)C)C(C)C)c1ccccc1 Show InChI InChI=1S/C36H55NO3/c1-8-9-10-11-12-13-14-15-16-20-26-36(6,7)40-35(39)32(29-22-18-17-19-23-29)34(38)37-33-30(27(2)3)24-21-25-31(33)28(4)5/h17-19,21-25,27-28,32H,8-16,20,26H2,1-7H3,(H,37,38)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description In vitro Acyl coenzyme A:cholesterol acyltransferase inhibition in hepatic microsomes isolated from cholesterol-fed rats				J Med Chem 41: 682-90 (1998) Article DOI: 10.1021/jm970560h BindingDB Entry DOI: 10.7270/Q28051R8
					More data for this Ligand-Target Pair
Sterol O-acyltransferase 1 (Rattus norvegicus)	BDBM50063236 (CHEMBL159871 | N-(2,6-Diisopropyl-phenyl)-2-phenyl...) Show SMILES CCCCCCCCCOC(=O)C(C(=O)Nc1c(cccc1C(C)C)C(C)C)c1ccccc1 Show InChI InChI=1S/C30H43NO3/c1-6-7-8-9-10-11-15-21-34-30(33)27(24-17-13-12-14-18-24)29(32)31-28-25(22(2)3)19-16-20-26(28)23(4)5/h12-14,16-20,22-23,27H,6-11,15,21H2,1-5H3,(H,31,32)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description In vitro Acyl coenzyme A:cholesterol acyltransferase inhibition in hepatic microsomes isolated from cholesterol-fed rats				J Med Chem 41: 682-90 (1998) Article DOI: 10.1021/jm970560h BindingDB Entry DOI: 10.7270/Q28051R8
					More data for this Ligand-Target Pair
Acyl-CoA:cholesterol acyltransferase (Oryctolagus cuniculus)	BDBM50289050 (CHEMBL159666 | N-(2,6-Diisopropyl-phenyl)-malonami...) Show SMILES CCCCCCCCC(C)OC(=O)CC(=O)Nc1c(cccc1C(C)C)C(C)C Show InChI InChI=1S/C25H41NO3/c1-7-8-9-10-11-12-14-20(6)29-24(28)17-23(27)26-25-21(18(2)3)15-13-16-22(25)19(4)5/h13,15-16,18-20H,7-12,14,17H2,1-6H3,(H,26,27)	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol fed rabbits (IAI)...				Bioorg Med Chem Lett 6: 713-718 (1996) Article DOI: 10.1016/0960-894X(96)00098-4 BindingDB Entry DOI: 10.7270/Q2DV1JV5
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50009905 (3-Hydroxy-6-methyl-4-[6-(3-methyl-thioureido)-2-(3...) Show SMILES CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CCCCNC(=S)NC)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12 Show InChI InChI=1S/C45H61N5O4S/c1-6-31(4)29-48-42(52)28-41(51)40(25-30(2)3)50-44(54)39(23-11-12-24-47-45(55)46-5)49-43(53)36(26-34-19-13-17-32-15-7-9-21-37(32)34)27-35-20-14-18-33-16-8-10-22-38(33)35/h7-10,13-22,30-31,36,39-41,51H,6,11-12,23-29H2,1-5H3,(H,48,52)(H,49,53)(H,50,54)(H2,46,47,55)/t31?,39?,40?,41-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibitory activity against human plasma renin				J Med Chem 34: 1258-71 (1991) BindingDB Entry DOI: 10.7270/Q21C1VT6
					More data for this Ligand-Target Pair
Sterol O-acyltransferase 1 (Rattus norvegicus)	BDBM50063220 (CHEMBL161270 | N-(2,6-Diisopropyl-phenyl)-2-phenyl...) Show SMILES CCCCCCCCOC(=O)C(C(=O)Nc1c(cccc1C(C)C)C(C)C)c1ccccc1 Show InChI InChI=1S/C29H41NO3/c1-6-7-8-9-10-14-20-33-29(32)26(23-16-12-11-13-17-23)28(31)30-27-24(21(2)3)18-15-19-25(27)22(4)5/h11-13,15-19,21-22,26H,6-10,14,20H2,1-5H3,(H,30,31)	PDB KEGG UniProtKB/SwissProt 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
Warner-Lambert Company Curated by ChEMBL					Assay Description In vitro Acyl coenzyme A:cholesterol acyltransferase inhibition in hepatic microsomes isolated from cholesterol-fed rats				J Med Chem 41: 682-90 (1998) Article DOI: 10.1021/jm970560h BindingDB Entry DOI: 10.7270/Q28051R8
					More data for this Ligand-Target Pair

Displayed 1 to 50 (of 555 total )  |  Next  |  Last  >>

Jump to: