Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for entry = 2015   

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
Dihydroorotate dehydrogenase (quinone), mitochondrial (Homo sapiens (Human))	BDBM16099 (3-carbamoyl-5-(4-phenylphenyl)benzoic acid | 5-car...) Show SMILES NC(=O)c1cc(cc(c1)-c1ccc(cc1)-c1ccccc1)C(O)=O Show InChI InChI=1S/C20H15NO3/c21-19(22)17-10-16(11-18(12-17)20(23)24)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12H,(H2,21,22)(H,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	2.80E+3	-31.4	n/a	n/a	n/a	n/a	n/a	8.0	22
Cornell University					Assay Description The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...				Bioorg Med Chem Lett 16: 1610-5 (2006) Article DOI: 10.1016/j.bmcl.2005.12.029 BindingDB Entry DOI: 10.7270/Q2H993FV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydroorotate dehydrogenase (quinone), mitochondrial (Homo sapiens (Human))	BDBM16103 (3-carbamoyl-5-[3-(3-methylphenyl)phenyl]benzoic ac...) Show SMILES Cc1cccc(c1)-c1cccc(c1)-c1cc(cc(c1)C(O)=O)C(N)=O Show InChI InChI=1S/C21H17NO3/c1-13-4-2-5-14(8-13)15-6-3-7-16(9-15)17-10-18(20(22)23)12-19(11-17)21(24)25/h2-12H,1H3,(H2,22,23)(H,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.70E+3	-30.7	n/a	n/a	n/a	n/a	n/a	8.0	22
Cornell University					Assay Description The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...				Bioorg Med Chem Lett 16: 1610-5 (2006) Article DOI: 10.1016/j.bmcl.2005.12.029 BindingDB Entry DOI: 10.7270/Q2H993FV
					More data for this Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial (Homo sapiens (Human))	BDBM16101 (3-carbamoyl-5-[3-(4-methylphenyl)phenyl]benzoic ac...) Show SMILES Cc1ccc(cc1)-c1cccc(c1)-c1cc(cc(c1)C(O)=O)C(N)=O Show InChI InChI=1S/C21H17NO3/c1-13-5-7-14(8-6-13)15-3-2-4-16(9-15)17-10-18(20(22)23)12-19(11-17)21(24)25/h2-12H,1H3,(H2,22,23)(H,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	4.00E+3	-30.5	n/a	n/a	n/a	n/a	n/a	8.0	22
Cornell University					Assay Description The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...				Bioorg Med Chem Lett 16: 1610-5 (2006) Article DOI: 10.1016/j.bmcl.2005.12.029 BindingDB Entry DOI: 10.7270/Q2H993FV
					More data for this Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial (Homo sapiens (Human))	BDBM16104 (3-[3-(4-tert-butylphenyl)phenyl]-5-carbamoylbenzoi...) Show SMILES CC(C)(C)c1ccc(cc1)-c1cccc(c1)-c1cc(cc(c1)C(O)=O)C(N)=O Show InChI InChI=1S/C24H23NO3/c1-24(2,3)21-9-7-15(8-10-21)16-5-4-6-17(11-16)18-12-19(22(25)26)14-20(13-18)23(27)28/h4-14H,1-3H3,(H2,25,26)(H,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	4.00E+3	-30.5	n/a	n/a	n/a	n/a	n/a	8.0	22
Cornell University					Assay Description The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...				Bioorg Med Chem Lett 16: 1610-5 (2006) Article DOI: 10.1016/j.bmcl.2005.12.029 BindingDB Entry DOI: 10.7270/Q2H993FV
					More data for this Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial (Homo sapiens (Human))	BDBM16105 (3-carbamoyl-5-{3-[4-(trifluoromethyl)phenyl]phenyl...) Show SMILES NC(=O)c1cc(cc(c1)-c1cccc(c1)-c1ccc(cc1)C(F)(F)F)C(O)=O Show InChI InChI=1S/C21H14F3NO3/c22-21(23,24)18-6-4-12(5-7-18)13-2-1-3-14(8-13)15-9-16(19(25)26)11-17(10-15)20(27)28/h1-11H,(H2,25,26)(H,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	6.00E+3	-29.5	n/a	n/a	n/a	n/a	n/a	8.0	22
Cornell University					Assay Description The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...				Bioorg Med Chem Lett 16: 1610-5 (2006) Article DOI: 10.1016/j.bmcl.2005.12.029 BindingDB Entry DOI: 10.7270/Q2H993FV
					More data for this Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial (Homo sapiens (Human))	BDBM16102 (3-carbamoyl-5-(3-phenylphenyl)benzoic acid | 5-car...) Show SMILES NC(=O)c1cc(cc(c1)-c1cccc(c1)-c1ccccc1)C(O)=O Show InChI InChI=1S/C20H15NO3/c21-19(22)17-10-16(11-18(12-17)20(23)24)15-8-4-7-14(9-15)13-5-2-1-3-6-13/h1-12H,(H2,21,22)(H,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.00E+4	-26.6	n/a	n/a	n/a	n/a	n/a	8.0	22
Cornell University					Assay Description The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...				Bioorg Med Chem Lett 16: 1610-5 (2006) Article DOI: 10.1016/j.bmcl.2005.12.029 BindingDB Entry DOI: 10.7270/Q2H993FV
					More data for this Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial (Homo sapiens (Human))	BDBM16106 (3-carbamoyl-5-{4-[4-(trifluoromethyl)phenyl]phenyl...) Show SMILES NC(=O)c1cc(cc(c1)-c1ccc(cc1)-c1ccc(cc1)C(F)(F)F)C(O)=O Show InChI InChI=1S/C21H14F3NO3/c22-21(23,24)18-7-5-13(6-8-18)12-1-3-14(4-2-12)15-9-16(19(25)26)11-17(10-15)20(27)28/h1-11H,(H2,25,26)(H,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	>1.00E+5	>-22.6	n/a	n/a	n/a	n/a	n/a	8.0	22
Cornell University					Assay Description The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...				Bioorg Med Chem Lett 16: 1610-5 (2006) Article DOI: 10.1016/j.bmcl.2005.12.029 BindingDB Entry DOI: 10.7270/Q2H993FV
					More data for this Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial (Homo sapiens (Human))	BDBM16107 (3-[4-(4-tert-butylphenyl)phenyl]-5-carbamoylbenzoi...) Show SMILES CC(C)(C)c1ccc(cc1)-c1ccc(cc1)-c1cc(cc(c1)C(O)=O)C(N)=O Show InChI InChI=1S/C24H23NO3/c1-24(2,3)21-10-8-16(9-11-21)15-4-6-17(7-5-15)18-12-19(22(25)26)14-20(13-18)23(27)28/h4-14H,1-3H3,(H2,25,26)(H,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	>1.00E+5	>-22.6	n/a	n/a	n/a	n/a	n/a	8.0	22
Cornell University					Assay Description The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...				Bioorg Med Chem Lett 16: 1610-5 (2006) Article DOI: 10.1016/j.bmcl.2005.12.029 BindingDB Entry DOI: 10.7270/Q2H993FV
					More data for this Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial (Homo sapiens (Human))	BDBM16108 (3-carbamoyl-5-[4-(4-methylphenyl)phenyl]benzoic ac...) Show SMILES Cc1ccc(cc1)-c1ccc(cc1)-c1cc(cc(c1)C(O)=O)C(N)=O Show InChI InChI=1S/C21H17NO3/c1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)17-10-18(20(22)23)12-19(11-17)21(24)25/h2-12H,1H3,(H2,22,23)(H,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	>1.00E+5	>-22.6	n/a	n/a	n/a	n/a	n/a	8.0	22
Cornell University					Assay Description The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...				Bioorg Med Chem Lett 16: 1610-5 (2006) Article DOI: 10.1016/j.bmcl.2005.12.029 BindingDB Entry DOI: 10.7270/Q2H993FV
					More data for this Ligand-Target Pair