Compile Data Set for Download or QSAR

Found 411 hits with Last Name = 'taylor' and Initial = 'b'   

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
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50325767 (3-(2'-chlorobiphenyl-3-yl)-1H-pyrazole-1-carboxami...) Show SMILES NC(=O)n1ccc(n1)-c1cccc(c1)-c1ccccc1Cl Show InChI InChI=1S/C16H12ClN3O/c17-14-7-2-1-6-13(14)11-4-3-5-12(10-11)15-8-9-20(19-15)16(18)21/h1-10H,(H2,18,21)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human Nav 1.7 channel by electrophysiology				Bioorg Med Chem Lett 20: 5480-3 (2010) Article DOI: 10.1016/j.bmcl.2010.07.080 BindingDB Entry DOI: 10.7270/Q2PV6KJX
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50325766 (3-(2'-chlorobiphenyl-4-yl)-1H-pyrazole-1-carboxami...) Show SMILES NC(=O)n1ccc(n1)-c1ccc(cc1)-c1ccccc1Cl Show InChI InChI=1S/C16H12ClN3O/c17-14-4-2-1-3-13(14)11-5-7-12(8-6-11)15-9-10-20(19-15)16(18)21/h1-10H,(H2,18,21)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.111	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human Nav 1.7 channel by electrophysiology				Bioorg Med Chem Lett 20: 5480-3 (2010) Article DOI: 10.1016/j.bmcl.2010.07.080 BindingDB Entry DOI: 10.7270/Q2PV6KJX
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM50239956 (CHEMBL4061792) Show SMILES CC(C)[C@@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1)C(O)=O |r| Show InChI InChI=1S/C25H27N3O5S2/c1-15(2)22(24(30)31)28-35(32,33)19-12-10-18(11-13-19)17-8-6-16(7-9-17)14-34-25-26-21-5-3-4-20(21)23(29)27-25/h6-13,15,22,28H,3-5,14H2,1-2H3,(H,30,31)(H,26,27,29)/t22-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States. Curated by ChEMBL					Assay Description Inhibition of full length recombinant human MMP13 expressed in mouse NSO cells using varying levels of fTHP-15 as substrate preincubated for 30 mins ...				J Med Chem 60: 5816-5825 (2017) Article DOI: 10.1021/acs.jmedchem.7b00514 BindingDB Entry DOI: 10.7270/Q23F4RTD
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM50239954 (CHEMBL4080520) Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)c(F)c1)C(C)C |r| Show InChI InChI=1S/C25H27FN4O4S/c1-13(2)21(24(33)27-3)29-23(32)20-10-9-19(34-20)14-7-8-15(17(26)11-14)12-35-25-28-18-6-4-5-16(18)22(31)30-25/h7-11,13,21H,4-6,12H2,1-3H3,(H,27,33)(H,29,32)(H,28,30,31)/t21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States. Curated by ChEMBL					Assay Description Inhibition of full length recombinant human MMP13 expressed in mouse NSO cells using varying levels of fTHP-15 as substrate preincubated for 30 mins ...				J Med Chem 60: 5816-5825 (2017) Article DOI: 10.1021/acs.jmedchem.7b00514 BindingDB Entry DOI: 10.7270/Q23F4RTD
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM50239957 (CHEMBL4089861) Show SMILES OC(=O)CNS(=O)(=O)c1ccc(cc1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1 Show InChI InChI=1S/C22H21N3O5S2/c26-20(27)12-23-32(29,30)17-10-8-16(9-11-17)15-6-4-14(5-7-15)13-31-22-24-19-3-1-2-18(19)21(28)25-22/h4-11,23H,1-3,12-13H2,(H,26,27)(H,24,25,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States. Curated by ChEMBL					Assay Description Inhibition of full length recombinant human MMP13 expressed in mouse NSO cells using varying levels of fTHP-15 as substrate preincubated for 30 mins ...				J Med Chem 60: 5816-5825 (2017) Article DOI: 10.1021/acs.jmedchem.7b00514 BindingDB Entry DOI: 10.7270/Q23F4RTD
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM50239961 (CHEMBL4062836) Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1)C(O)=O |r| Show InChI InChI=1S/C25H27N3O5S2/c1-15(2)22(24(30)31)28-35(32,33)19-12-10-18(11-13-19)17-8-6-16(7-9-17)14-34-25-26-21-5-3-4-20(21)23(29)27-25/h6-13,15,22,28H,3-5,14H2,1-2H3,(H,30,31)(H,26,27,29)/t22-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	2.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States. Curated by ChEMBL					Assay Description Inhibition of full length recombinant human MMP13 expressed in mouse NSO cells using varying levels of fTHP-15 as substrate preincubated for 30 mins ...				J Med Chem 60: 5816-5825 (2017) Article DOI: 10.1021/acs.jmedchem.7b00514 BindingDB Entry DOI: 10.7270/Q23F4RTD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Collagenase 3 (Homo sapiens (Human))	BDBM50239951 (CHEMBL4100008) Show SMILES OCCNS(=O)(=O)c1ccc(cc1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1 Show InChI InChI=1S/C22H23N3O4S2/c26-13-12-23-31(28,29)18-10-8-17(9-11-18)16-6-4-15(5-7-16)14-30-22-24-20-3-1-2-19(20)21(27)25-22/h4-11,23,26H,1-3,12-14H2,(H,24,25,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	9.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States. Curated by ChEMBL					Assay Description Inhibition of full length recombinant human MMP13 expressed in mouse NSO cells using varying levels of fTHP-15 as substrate preincubated for 30 mins ...				J Med Chem 60: 5816-5825 (2017) Article DOI: 10.1021/acs.jmedchem.7b00514 BindingDB Entry DOI: 10.7270/Q23F4RTD
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50325765 (3-(4-(4-chloro-2-fluorophenoxy)phenyl)-1H-pyrazole...) Show SMILES NC(=O)n1ccc(n1)-c1ccc(Oc2ccc(Cl)cc2F)cc1 Show InChI InChI=1S/C16H11ClFN3O2/c17-11-3-6-15(13(18)9-11)23-12-4-1-10(2-5-12)14-7-8-21(20-14)16(19)22/h1-9H,(H2,19,22)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human Nav 1.7 channel by electrophysiology				Bioorg Med Chem Lett 20: 5480-3 (2010) Article DOI: 10.1016/j.bmcl.2010.07.080 BindingDB Entry DOI: 10.7270/Q2PV6KJX
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM50239952 (CHEMBL4081997) Show SMILES NCCNS(=O)(=O)c1ccc(cc1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1 Show InChI InChI=1S/C22H24N4O3S2/c23-12-13-24-31(28,29)18-10-8-17(9-11-18)16-6-4-15(5-7-16)14-30-22-25-20-3-1-2-19(20)21(27)26-22/h4-11,24H,1-3,12-14,23H2,(H,25,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States. Curated by ChEMBL					Assay Description Inhibition of full length recombinant human MMP13 expressed in mouse NSO cells using varying levels of fTHP-15 as substrate preincubated for 30 mins ...				J Med Chem 60: 5816-5825 (2017) Article DOI: 10.1021/acs.jmedchem.7b00514 BindingDB Entry DOI: 10.7270/Q23F4RTD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50325764 (4-(2'-(trifluoromethoxy)biphenyl-3-yl)thiazole-2-c...) Show SMILES NC(=O)c1nc(cs1)-c1cccc(c1)-c1ccccc1OC(F)(F)F Show InChI InChI=1S/C17H11F3N2O2S/c18-17(19,20)24-14-7-2-1-6-12(14)10-4-3-5-11(8-10)13-9-25-16(22-13)15(21)23/h1-9H,(H2,21,23)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human Nav 1.7 channel by electrophysiology				Bioorg Med Chem Lett 20: 5480-3 (2010) Article DOI: 10.1016/j.bmcl.2010.07.080 BindingDB Entry DOI: 10.7270/Q2PV6KJX
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50325764 (4-(2'-(trifluoromethoxy)biphenyl-3-yl)thiazole-2-c...) Show SMILES NC(=O)c1nc(cs1)-c1cccc(c1)-c1ccccc1OC(F)(F)F Show InChI InChI=1S/C17H11F3N2O2S/c18-17(19,20)24-14-7-2-1-6-12(14)10-4-3-5-11(8-10)13-9-25-16(22-13)15(21)23/h1-9H,(H2,21,23)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human Nav1.7 by VIPR assay				Bioorg Med Chem Lett 20: 7479-82 (2010) Article DOI: 10.1016/j.bmcl.2010.10.017 BindingDB Entry DOI: 10.7270/Q2MW2HDH
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50325762 (1-(2',4'-bis(trifluoromethyl)biphenyl-3-yl)-5-meth...) Show SMILES Cc1cc(nn1-c1cccc(c1)-c1ccc(cc1C(F)(F)F)C(F)(F)F)C(N)=O Show InChI InChI=1S/C19H13F6N3O/c1-10-7-16(17(26)29)27-28(10)13-4-2-3-11(8-13)14-6-5-12(18(20,21)22)9-15(14)19(23,24)25/h2-9H,1H3,(H2,26,29)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	340	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human Nav1.7 by VIPR assay				Bioorg Med Chem Lett 20: 7479-82 (2010) Article DOI: 10.1016/j.bmcl.2010.10.017 BindingDB Entry DOI: 10.7270/Q2MW2HDH
					More data for this Ligand-Target Pair
Salicylate synthetase, Irp9 (Yersinia enterocolitica)	BDBM50030314 (CHEMBL3343825) Show SMILES COC(=O)Oc1c(cc2oc(=O)sc2c1[N+]([O-])=O)[N+]([O-])=O Show InChI InChI=1S/C9H4N2O9S/c1-18-8(12)20-6-3(10(14)15)2-4-7(5(6)11(16)17)21-9(13)19-4/h2H,1H3	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Competitive inhibition of Yersinia enterocolitica Irp9 using chorismate as substrate				Bioorg Med Chem 22: 5961-9 (2014) Article DOI: 10.1016/j.bmc.2014.09.010 BindingDB Entry DOI: 10.7270/Q2PC340D
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM50361639 (CHEMBL1371684) Show SMILES Cc1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1 Show InChI InChI=1S/C15H16N2OS/c1-10-5-7-11(8-6-10)9-19-15-16-13-4-2-3-12(13)14(18)17-15/h5-8H,2-4,9H2,1H3,(H,16,17,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States. Curated by ChEMBL					Assay Description Inhibition of full length recombinant human MMP13 expressed in mouse NSO cells using varying levels of fTHP-15 as substrate preincubated for 30 mins ...				J Med Chem 60: 5816-5825 (2017) Article DOI: 10.1021/acs.jmedchem.7b00514 BindingDB Entry DOI: 10.7270/Q23F4RTD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bifunctional chorismate mutase/prephenate dehydratase (Escherichia coli (strain K12))	BDBM96194 (5-[(2-carboxyphenyl)sulfamoyl]-2-hydroxy-benzoic a...) Show SMILES OC(=O)c1ccccc1NS(=O)(=O)c1ccc(O)c(c1)C(O)=O Show InChI InChI=1S/C14H11NO7S/c16-12-6-5-8(7-10(12)14(19)20)23(21,22)15-11-4-2-1-3-9(11)13(17)18/h1-7,15-16H,(H,17,18)(H,19,20)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Competitive inhibition of Escherichia coli K-12 EcCM expressed in Escherichia coli BL21 Star (DE3) pLysS using chorismate as substrate				Bioorg Med Chem 22: 5961-9 (2014) Article DOI: 10.1016/j.bmc.2014.09.010 BindingDB Entry DOI: 10.7270/Q2PC340D
					More data for this Ligand-Target Pair
Bifunctional chorismate mutase/prephenate dehydratase (Escherichia coli (strain K12))	BDBM50030314 (CHEMBL3343825) Show SMILES COC(=O)Oc1c(cc2oc(=O)sc2c1[N+]([O-])=O)[N+]([O-])=O Show InChI InChI=1S/C9H4N2O9S/c1-18-8(12)20-6-3(10(14)15)2-4-7(5(6)11(16)17)21-9(13)19-4/h2H,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Competitive inhibition of Escherichia coli K-12 EcCM expressed in Escherichia coli BL21 Star (DE3) pLysS using chorismate as substrate				Bioorg Med Chem 22: 5961-9 (2014) Article DOI: 10.1016/j.bmc.2014.09.010 BindingDB Entry DOI: 10.7270/Q2PC340D
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50548115 (CHEMBL4778773) Show SMILES CNC(=O)c1cnc2cc(OC)c(OCN3CCN(C)CC3)cc2c1Nc1ccccc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0800	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.5b01760 BindingDB Entry DOI: 10.7270/Q2TB1BHR
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50548110 (CHEMBL4747532) Show SMILES CNc1nc2OCCCCCOc3cccc(Cn4c(n2)c1[nH]c4=O)c3 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.5b01760 BindingDB Entry DOI: 10.7270/Q2TB1BHR
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50548117 (CHEMBL4776026) Show SMILES CNC(=O)c1cnc2cc(OC)c(OC)cc2c1Nc1ccccc1CCS(C)(=O)=O Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.5b01760 BindingDB Entry DOI: 10.7270/Q2TB1BHR
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50162074 (CHEMBL3792684) Show SMILES CNC(=O)c1cnc2cc(OC)c(OC)cc2c1Nc1ccccc1 Show InChI InChI=1S/C19H19N3O3/c1-20-19(23)14-11-21-15-10-17(25-3)16(24-2)9-13(15)18(14)22-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,23)(H,21,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.5b01760 BindingDB Entry DOI: 10.7270/Q2TB1BHR
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50162075 (CHEMBL3794167) Show SMILES CNc1nc2OCCOCCOc3cccc(Cn4c(n2)c1[nH]c4=O)c3 Show InChI InChI=1S/C17H19N5O4/c1-18-14-13-15-21-16(20-14)26-8-6-24-5-7-25-12-4-2-3-11(9-12)10-22(15)17(23)19-13/h2-4,9H,5-8,10H2,1H3,(H,19,23)(H,18,20,21)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.5b01760 BindingDB Entry DOI: 10.7270/Q2TB1BHR
					More data for this Ligand-Target Pair				3D Structure (crystal)
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50548124 (CHEMBL4784602) Show SMILES CNc1nc2OCCCCOc3cccc(Cn4c(n2)c1[nH]c4=O)c3 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.5b01760 BindingDB Entry DOI: 10.7270/Q2TB1BHR
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50548109 (CHEMBL4783492) Show SMILES CNC(=O)c1cnc2cc(OC)c(OC)cc2c1Nc1ccc(Cl)cc1F Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.5b01760 BindingDB Entry DOI: 10.7270/Q2TB1BHR
					More data for this Ligand-Target Pair				3D Structure (crystal)
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50548121 (CHEMBL4754128) Show SMILES CNc1nc2OCCNC(=O)COc3cccc(Cn4c(n2)c1[nH]c4=O)c3 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.5b01760 BindingDB Entry DOI: 10.7270/Q2TB1BHR
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM50239957 (CHEMBL4089861) Show SMILES OC(=O)CNS(=O)(=O)c1ccc(cc1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1 Show InChI InChI=1S/C22H21N3O5S2/c26-20(27)12-23-32(29,30)17-10-8-16(9-11-17)15-6-4-14(5-7-15)13-31-22-24-19-3-1-2-18(19)21(28)25-22/h4-11,23H,1-3,12-13H2,(H,26,27)(H,24,25,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States. Curated by ChEMBL					Assay Description Inhibition of full length recombinant human MMP13 expressed in mouse NSO cells using fTHP-15 as substrate preincubated for 30 mins followed by substr...				J Med Chem 60: 5816-5825 (2017) Article DOI: 10.1021/acs.jmedchem.7b00514 BindingDB Entry DOI: 10.7270/Q23F4RTD
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50548119 (CHEMBL4749068) Show SMILES CNC(=O)c1cnc2ccccc2c1Nc1ccc(Cl)cc1F Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.5b01760 BindingDB Entry DOI: 10.7270/Q2TB1BHR
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM50239961 (CHEMBL4062836) Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1)C(O)=O |r| Show InChI InChI=1S/C25H27N3O5S2/c1-15(2)22(24(30)31)28-35(32,33)19-12-10-18(11-13-19)17-8-6-16(7-9-17)14-34-25-26-21-5-3-4-20(21)23(29)27-25/h6-13,15,22,28H,3-5,14H2,1-2H3,(H,30,31)(H,26,27,29)/t22-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States. Curated by ChEMBL					Assay Description Inhibition of full length recombinant human MMP13 expressed in mouse NSO cells using fTHP-15 as substrate preincubated for 30 mins followed by substr...				J Med Chem 60: 5816-5825 (2017) Article DOI: 10.1021/acs.jmedchem.7b00514 BindingDB Entry DOI: 10.7270/Q23F4RTD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Collagenase 3 (Homo sapiens (Human))	BDBM50239954 (CHEMBL4080520) Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)c(F)c1)C(C)C |r| Show InChI InChI=1S/C25H27FN4O4S/c1-13(2)21(24(33)27-3)29-23(32)20-10-9-19(34-20)14-7-8-15(17(26)11-14)12-35-25-28-18-6-4-5-16(18)22(31)30-25/h7-11,13,21H,4-6,12H2,1-3H3,(H,27,33)(H,29,32)(H,28,30,31)/t21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.70	n/a	n/a	n/a	n/a	n/a	n/a
Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States. Curated by ChEMBL					Assay Description Inhibition of full length recombinant human MMP13 expressed in mouse NSO cells using fTHP-15 as substrate preincubated for 30 mins followed by substr...				J Med Chem 60: 5816-5825 (2017) Article DOI: 10.1021/acs.jmedchem.7b00514 BindingDB Entry DOI: 10.7270/Q23F4RTD
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50152124 (CHEMBL3782004) Show SMILES Nc1nc(NC2CC2)cc(n1)-c1cccc(Cl)c1Cl Show InChI InChI=1S/C13H12Cl2N4/c14-9-3-1-2-8(12(9)15)10-6-11(17-7-4-5-7)19-13(16)18-10/h1-3,6-7H,4-5H2,(H3,16,17,18,19)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.5b01760 BindingDB Entry DOI: 10.7270/Q2TB1BHR
					More data for this Ligand-Target Pair				3D Structure (crystal)
Collagenase 3 (Homo sapiens (Human))	BDBM50239952 (CHEMBL4081997) Show SMILES NCCNS(=O)(=O)c1ccc(cc1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1 Show InChI InChI=1S/C22H24N4O3S2/c23-12-13-24-31(28,29)18-10-8-17(9-11-18)16-6-4-15(5-7-16)14-30-22-25-20-3-1-2-19(20)21(27)26-22/h4-11,24H,1-3,12-14,23H2,(H,25,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	3.40	n/a	n/a	n/a	n/a	n/a	n/a
Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States. Curated by ChEMBL					Assay Description Inhibition of full length recombinant human MMP13 expressed in mouse NSO cells using fTHP-15 as substrate preincubated for 30 mins followed by substr...				J Med Chem 60: 5816-5825 (2017) Article DOI: 10.1021/acs.jmedchem.7b00514 BindingDB Entry DOI: 10.7270/Q23F4RTD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Collagenase 3 (Homo sapiens (Human))	BDBM50239950 (CHEMBL4088383) Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)c(F)c1)C1CCCCC1 |r| Show InChI InChI=1S/C28H31FN4O4S/c1-30-27(36)24(16-6-3-2-4-7-16)32-26(35)23-13-12-22(37-23)17-10-11-18(20(29)14-17)15-38-28-31-21-9-5-8-19(21)25(34)33-28/h10-14,16,24H,2-9,15H2,1H3,(H,30,36)(H,32,35)(H,31,33,34)/t24-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.30	n/a	n/a	n/a	n/a	n/a	n/a
Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States. Curated by ChEMBL					Assay Description Inhibition of full length recombinant human MMP13 expressed in mouse NSO cells using fTHP-15 as substrate preincubated for 30 mins followed by substr...				J Med Chem 60: 5816-5825 (2017) Article DOI: 10.1021/acs.jmedchem.7b00514 BindingDB Entry DOI: 10.7270/Q23F4RTD
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM50239956 (CHEMBL4061792) Show SMILES CC(C)[C@@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1)C(O)=O |r| Show InChI InChI=1S/C25H27N3O5S2/c1-15(2)22(24(30)31)28-35(32,33)19-12-10-18(11-13-19)17-8-6-16(7-9-17)14-34-25-26-21-5-3-4-20(21)23(29)27-25/h6-13,15,22,28H,3-5,14H2,1-2H3,(H,30,31)(H,26,27,29)/t22-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States. Curated by ChEMBL					Assay Description Inhibition of full length recombinant human MMP13 expressed in mouse NSO cells using fTHP-15 as substrate preincubated for 30 mins followed by substr...				J Med Chem 60: 5816-5825 (2017) Article DOI: 10.1021/acs.jmedchem.7b00514 BindingDB Entry DOI: 10.7270/Q23F4RTD
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM50239950 (CHEMBL4088383) Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)c(F)c1)C1CCCCC1 |r| Show InChI InChI=1S/C28H31FN4O4S/c1-30-27(36)24(16-6-3-2-4-7-16)32-26(35)23-13-12-22(37-23)17-10-11-18(20(29)14-17)15-38-28-31-21-9-5-8-19(21)25(34)33-28/h10-14,16,24H,2-9,15H2,1H3,(H,30,36)(H,32,35)(H,31,33,34)/t24-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.90	n/a	n/a	n/a	n/a	n/a	n/a
Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States. Curated by ChEMBL					Assay Description Inhibition of MMP13 (unknown origin)-mediated type-2 collagen cleavage assessed as increase in intact collagen after 24 hrs by SDS-PAGE analysis				J Med Chem 60: 5816-5825 (2017) Article DOI: 10.1021/acs.jmedchem.7b00514 BindingDB Entry DOI: 10.7270/Q23F4RTD
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM50239954 (CHEMBL4080520) Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)c(F)c1)C(C)C |r| Show InChI InChI=1S/C25H27FN4O4S/c1-13(2)21(24(33)27-3)29-23(32)20-10-9-19(34-20)14-7-8-15(17(26)11-14)12-35-25-28-18-6-4-5-16(18)22(31)30-25/h7-11,13,21H,4-6,12H2,1-3H3,(H,27,33)(H,29,32)(H,28,30,31)/t21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.10	n/a	n/a	n/a	n/a	n/a	n/a
Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States. Curated by ChEMBL					Assay Description Inhibition of aminopeptidase M or membrane leucine aminopeptidase; Ki value reporting the slope effect(Kis)				J Med Chem 60: 5816-5825 (2017) Article DOI: 10.1021/acs.jmedchem.7b00514 BindingDB Entry DOI: 10.7270/Q23F4RTD
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM50239952 (CHEMBL4081997) Show SMILES NCCNS(=O)(=O)c1ccc(cc1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1 Show InChI InChI=1S/C22H24N4O3S2/c23-12-13-24-31(28,29)18-10-8-17(9-11-18)16-6-4-15(5-7-16)14-30-22-25-20-3-1-2-19(20)21(27)26-22/h4-11,24H,1-3,12-14,23H2,(H,25,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	8.30	n/a	n/a	n/a	n/a	n/a	n/a
Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States. Curated by ChEMBL					Assay Description Inhibition of leucine aminopeptidase; Ki value reporting the slope effect(Kis)				J Med Chem 60: 5816-5825 (2017) Article DOI: 10.1021/acs.jmedchem.7b00514 BindingDB Entry DOI: 10.7270/Q23F4RTD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50548107 (CHEMBL4799076) Show SMILES CN(C)CCc1ccc(cc1)-c1nc(N)nc2ccccc12 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.5b01760 BindingDB Entry DOI: 10.7270/Q2TB1BHR
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50548118 (CHEMBL4758926) Show SMILES CNC(=O)c1cnccc1Nc1ccc(Cl)cc1F Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.5b01760 BindingDB Entry DOI: 10.7270/Q2TB1BHR
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM50239959 (CHEMBL4069824) Show SMILES CNC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1)C(C)C |r| Show InChI InChI=1S/C25H28N4O4S/c1-14(2)21(24(32)26-3)28-23(31)20-12-11-19(33-20)16-9-7-15(8-10-16)13-34-25-27-18-6-4-5-17(18)22(30)29-25/h7-12,14,21H,4-6,13H2,1-3H3,(H,26,32)(H,28,31)(H,27,29,30)/t21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	9.40	n/a	n/a	n/a	n/a	n/a	n/a
Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States. Curated by ChEMBL					Assay Description Inhibition of full length recombinant human MMP13 expressed in mouse NSO cells using fTHP-15 as substrate preincubated for 30 mins followed by substr...				J Med Chem 60: 5816-5825 (2017) Article DOI: 10.1021/acs.jmedchem.7b00514 BindingDB Entry DOI: 10.7270/Q23F4RTD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50332656 (CHEMBL1631089 | ethyl 3-carbamoyl-1-(2'-(trifluoro...) Show SMILES CCOC(=O)c1cc(nn1-c1cccc(c1)-c1ccccc1OC(F)(F)F)C(N)=O Show InChI InChI=1S/C20H16F3N3O4/c1-2-29-19(28)16-11-15(18(24)27)25-26(16)13-7-5-6-12(10-13)14-8-3-4-9-17(14)30-20(21,22)23/h3-11H,2H2,1H3,(H2,24,27)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human Nav1.7 by VIPR assay				Bioorg Med Chem Lett 20: 7479-82 (2010) Article DOI: 10.1016/j.bmcl.2010.10.017 BindingDB Entry DOI: 10.7270/Q2MW2HDH
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM50239951 (CHEMBL4100008) Show SMILES OCCNS(=O)(=O)c1ccc(cc1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1 Show InChI InChI=1S/C22H23N3O4S2/c26-13-12-23-31(28,29)18-10-8-17(9-11-18)16-6-4-15(5-7-16)14-30-22-24-20-3-1-2-19(20)21(27)25-22/h4-11,23,26H,1-3,12-14H2,(H,24,25,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States. Curated by ChEMBL					Assay Description Inhibition of full length recombinant human MMP13 expressed in mouse NSO cells using fTHP-15 as substrate preincubated for 30 mins followed by substr...				J Med Chem 60: 5816-5825 (2017) Article DOI: 10.1021/acs.jmedchem.7b00514 BindingDB Entry DOI: 10.7270/Q23F4RTD
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50255420 (4-(4-chloro-2-fluorophenylamino)-6,7-dimethoxyquin...) Show SMILES COc1cc2ncc(C(N)=O)c(Nc3ccc(Cl)cc3F)c2cc1OC Show InChI InChI=1S/C18H15ClFN3O3/c1-25-15-6-10-14(7-16(15)26-2)22-8-11(18(21)24)17(10)23-13-4-3-9(19)5-12(13)20/h3-8H,1-2H3,(H2,21,24)(H,22,23)	PDB 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
TBA					Assay Description Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.5b01760 BindingDB Entry DOI: 10.7270/Q2TB1BHR
					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	14	n/a	n/a	n/a	n/a	n/a	n/a
Translational Research Institute Curated by ChEMBL					Assay Description Non-competitive inhibition of full-length recombinant human MMP-13 assessed as fTHP-15 substrate hydrolysis				J Med Chem 57: 9598-611 (2014) Article DOI: 10.1021/jm501284e BindingDB Entry DOI: 10.7270/Q2P55Q3G
					More data for this Ligand-Target Pair				3D Structure (crystal)
Collagenase 3 (Homo sapiens (Human))	BDBM50239958 (CHEMBL4105299) Show SMILES N[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(cc1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1 |r| Show InChI InChI=1S/C26H30N4O3S2/c27-22-5-1-2-6-24(22)30-35(32,33)20-14-12-19(13-15-20)18-10-8-17(9-11-18)16-34-26-28-23-7-3-4-21(23)25(31)29-26/h8-15,22,24,30H,1-7,16,27H2,(H,28,29,31)/t22-,24-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States. Curated by ChEMBL					Assay Description Inhibition of full length recombinant human MMP13 expressed in mouse NSO cells using fTHP-15 as substrate preincubated for 30 mins followed by substr...				J Med Chem 60: 5816-5825 (2017) Article DOI: 10.1021/acs.jmedchem.7b00514 BindingDB Entry DOI: 10.7270/Q23F4RTD
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM50239953 (CHEMBL4081049) Show SMILES N[C@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(cc1)-c1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1 |r| Show InChI InChI=1S/C26H30N4O3S2/c27-22-5-1-2-6-24(22)30-35(32,33)20-14-12-19(13-15-20)18-10-8-17(9-11-18)16-34-26-28-23-7-3-4-21(23)25(31)29-26/h8-15,22,24,30H,1-7,16,27H2,(H,28,29,31)/t22-,24+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Department of Chemistry, Scripps Florida , 130 Scripps Way, Jupiter, Florida 33458, United States. Curated by ChEMBL					Assay Description Inhibition of full length recombinant human MMP13 expressed in mouse NSO cells using fTHP-15 as substrate preincubated for 30 mins followed by substr...				J Med Chem 60: 5816-5825 (2017) Article DOI: 10.1021/acs.jmedchem.7b00514 BindingDB Entry DOI: 10.7270/Q23F4RTD
					More data for this Ligand-Target Pair
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50548112 (CHEMBL4791612) Show SMILES Nc1nc(-c2ccccc2)c2ccccc2n1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.5b01760 BindingDB Entry DOI: 10.7270/Q2TB1BHR
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50332657 (CHEMBL1631090 | N5-ethyl-1-(2'-(trifluoromethoxy)b...) Show SMILES CCNC(=O)c1cc(nn1-c1cccc(c1)-c1ccccc1OC(F)(F)F)C(N)=O Show InChI InChI=1S/C20H17F3N4O3/c1-2-25-19(29)16-11-15(18(24)28)26-27(16)13-7-5-6-12(10-13)14-8-3-4-9-17(14)30-20(21,22)23/h3-11H,2H2,1H3,(H2,24,28)(H,25,29)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	29	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human Nav1.7 by VIPR assay				Bioorg Med Chem Lett 20: 7479-82 (2010) Article DOI: 10.1016/j.bmcl.2010.10.017 BindingDB Entry DOI: 10.7270/Q2MW2HDH
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50325779 (1-(2',6'-bis(trifluoromethyl)biphenyl-3-yl)-5-meth...) Show SMILES Cc1cc(nn1-c1cccc(c1)-c1c(cccc1C(F)(F)F)C(F)(F)F)C(N)=O Show InChI InChI=1S/C19H13F6N3O/c1-10-8-15(17(26)29)27-28(10)12-5-2-4-11(9-12)16-13(18(20,21)22)6-3-7-14(16)19(23,24)25/h2-9H,1H3,(H2,26,29)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	41	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human Nav 1.7 channel by voltage-ion-probe-reader				Bioorg Med Chem Lett 20: 5480-3 (2010) Article DOI: 10.1016/j.bmcl.2010.07.080 BindingDB Entry DOI: 10.7270/Q2PV6KJX
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50332649 (1-(5'-fluoro-2'-(2,2,3,3,3-pentafluoropropoxy)biph...) Show SMILES NC(=O)c1cc(C(N)=O)n(n1)-c1cccc(c1)-c1cc(F)ccc1OCC(F)(F)C(F)(F)F Show InChI InChI=1S/C20H14F6N4O3/c21-11-4-5-16(33-9-19(22,23)20(24,25)26)13(7-11)10-2-1-3-12(6-10)30-15(18(28)32)8-14(29-30)17(27)31/h1-8H,9H2,(H2,27,31)(H2,28,32)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	46	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human Nav1.7 by VIPR assay				Bioorg Med Chem Lett 20: 7479-82 (2010) Article DOI: 10.1016/j.bmcl.2010.10.017 BindingDB Entry DOI: 10.7270/Q2MW2HDH
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50332652 (1-(2'-(trifluoromethoxy)biphenyl-3-yl)-1H-pyrazole...) Show SMILES NC(=O)c1cn(nc1C(N)=O)-c1cccc(c1)-c1ccccc1OC(F)(F)F Show InChI InChI=1S/C18H13F3N4O3/c19-18(20,21)28-14-7-2-1-6-12(14)10-4-3-5-11(8-10)25-9-13(16(22)26)15(24-25)17(23)27/h1-9H,(H2,22,26)(H2,23,27)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	49	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human Nav1.7 by VIPR assay				Bioorg Med Chem Lett 20: 7479-82 (2010) Article DOI: 10.1016/j.bmcl.2010.10.017 BindingDB Entry DOI: 10.7270/Q2MW2HDH
					More data for this Ligand-Target Pair
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human))	BDBM50332650 (1-(2'-(2,2,3,3,3-pentafluoropropoxy)-3'-(trifluoro...) Show SMILES NC(=O)c1cc(C(N)=O)n(n1)-c1cccc(c1)-c1cccc(OC(F)(F)F)c1OCC(F)(F)C(F)(F)F Show InChI InChI=1S/C21H14F8N4O4/c22-19(23,20(24,25)26)9-36-16-12(5-2-6-15(16)37-21(27,28)29)10-3-1-4-11(7-10)33-14(18(31)35)8-13(32-33)17(30)34/h1-8H,9H2,(H2,30,34)(H2,31,35)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	64	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human Nav1.7 by VIPR assay				Bioorg Med Chem Lett 20: 7479-82 (2010) Article DOI: 10.1016/j.bmcl.2010.10.017 BindingDB Entry DOI: 10.7270/Q2MW2HDH
					More data for this Ligand-Target Pair

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