Compile Data Set for Download or QSAR

Found 250 hits with Last Name = 'messer' and Initial = 'ja'   

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
Bifunctional epoxide hydrolase 2 (Homo sapiens (Human))	BDBM50566635 (CHEMBL4875337) Show SMILES CNc1nc(NCc2ccc(cc2)C(=O)NCc2ccccc2C(F)(F)F)nc(n1)N1CCN(C)CC1 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human sEH using EnzChek as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured every 30 secs for ...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116216 BindingDB Entry DOI: 10.7270/Q22J6GNB
					More data for this Ligand-Target Pair
Bifunctional epoxide hydrolase 2 (Homo sapiens (Human))	BDBM50566638 (CHEMBL4862566) Show SMILES CNc1nc(Oc2cccc(c2)C(=O)NCc2ccccc2C(F)(F)F)nc(n1)N1CCN(C)CC1 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human sEH using EnzChek as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured every 30 secs for ...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116216 BindingDB Entry DOI: 10.7270/Q22J6GNB
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 14 (Homo sapiens (Human))	BDBM36463 (3-(4-((3-(Aminomethyl)cyclohexyl)methylamino)-6-(3...) Show SMILES CONC(=O)c1ccc(C)c(Nc2nc(NCC3CCCC(CN)C3)nc(NC3CCCCC3)n2)c1 Show InChI InChI=1S/C26H40N8O2/c1-17-11-12-20(23(35)34-36-2)14-22(17)30-26-32-24(28-16-19-8-6-7-18(13-19)15-27)31-25(33-26)29-21-9-4-3-5-10-21/h11-12,14,18-19,21H,3-10,13,15-16,27H2,1-2H3,(H,34,35)(H3,28,29,30,31,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	<2	n/a	n/a	n/a	n/a	9.5	16
Praecis Pharmaceuticals					Assay Description Selection of DNA-encoded libraries (DELs), which are covalent attachment of encoding double stranded DNA to small-molecule created using a combinatio...				Nat Chem Biol 5: 647-54 (2009) Article DOI: 10.1038/nchembio.211 BindingDB Entry DOI: 10.7270/Q2MP51NX
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 14 (Homo sapiens (Human))	BDBM36462 (3-(4-((3-(Aminomethyl)cyclohexyl)methylamino)-6-(3...) Show SMILES CONC(=O)c1ccc(C)c(Nc2nc(NCC3CCCC(CN)C3)nc(NC(C)C(C)(C)C)n2)c1 Show InChI InChI=1S/C26H42N8O2/c1-16-10-11-20(22(35)34-36-6)13-21(16)30-25-32-23(28-15-19-9-7-8-18(12-19)14-27)31-24(33-25)29-17(2)26(3,4)5/h10-11,13,17-19H,7-9,12,14-15,27H2,1-6H3,(H,34,35)(H3,28,29,30,31,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<2	n/a	n/a	n/a	n/a	9.5	16
Praecis Pharmaceuticals					Assay Description Selection of DNA-encoded libraries (DELs), which are covalent attachment of encoding double stranded DNA to small-molecule created using a combinatio...				Nat Chem Biol 5: 647-54 (2009) Article DOI: 10.1038/nchembio.211 BindingDB Entry DOI: 10.7270/Q2MP51NX
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50448867 (CHEMBL3125235) Show SMILES CCc1cc(C(=O)N[C@@H]2C[C@H](N(C2)C(=O)c2coc3ccccc23)C(=O)NCc2ccccn2)n(CC)n1 |r| Show InChI InChI=1S/C28H30N6O4/c1-3-18-13-24(34(4-2)32-18)27(36)31-20-14-23(26(35)30-15-19-9-7-8-12-29-19)33(16-20)28(37)22-17-38-25-11-6-5-10-21(22)25/h5-13,17,20,23H,3-4,14-16H2,1-2H3,(H,30,35)(H,31,36)/t20-,23+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluor...				J Med Chem 57: 1276-88 (2014) Article DOI: 10.1021/jm401326j BindingDB Entry DOI: 10.7270/Q2NP25XB
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50448871 (CHEMBL3125101) Show SMILES CCc1cc(C(=O)N[C@@H]2C[C@H](N(C2)C(=O)c2coc3ccccc23)C(=O)NCc2ccc3COB(O)c3c2)n(CC)n1 |r| Show InChI InChI=1S/C30H32BN5O6/c1-3-20-12-26(36(4-2)34-20)29(38)33-21-13-25(28(37)32-14-18-9-10-19-16-42-31(40)24(19)11-18)35(15-21)30(39)23-17-41-27-8-6-5-7-22(23)27/h5-12,17,21,25,40H,3-4,13-16H2,1-2H3,(H,32,37)(H,33,38)/t21-,25+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluor...				J Med Chem 57: 1276-88 (2014) Article DOI: 10.1021/jm401326j BindingDB Entry DOI: 10.7270/Q2NP25XB
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM50514606 (CHEMBL4517539) Show SMILES CCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3cn[nH]c13)c1cc(CC)ccc1O2 |r| Show InChI InChI=1S/C26H30N4O4/c1-3-17-8-9-22-20(14-17)21(28-24(31)19-7-5-6-18-16-27-29-23(18)19)15-26(34-22)10-12-30(13-11-26)25(32)33-4-2/h5-9,14,16,21H,3-4,10-13,15H2,1-2H3,(H,27,29)(H,28,31)/t21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.5	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of IDO1 in IFN-gamma/LPS stimulated human PBMC assessed as reduction in kynurenine production after 48 hrs by RapidFire MS assay				J Med Chem 63: 3552-3562 (2020) Article DOI: 10.1021/acs.jmedchem.9b01799 BindingDB Entry DOI: 10.7270/Q2M33045
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50448888 (CHEMBL3125253) Show SMILES CCc1cc(C(=O)N[C@@H]2C[C@H](N(C2)C(=O)c2coc3ccccc23)C(=O)Nc2cnn(CC)n2)n(C)n1 |r| Show InChI InChI=1S/C25H28N8O4/c1-4-15-10-19(31(3)29-15)23(34)27-16-11-20(24(35)28-22-12-26-33(5-2)30-22)32(13-16)25(36)18-14-37-21-9-7-6-8-17(18)21/h6-10,12,14,16,20H,4-5,11,13H2,1-3H3,(H,27,34)(H,28,30,35)/t16-,20+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluor...				J Med Chem 57: 1276-88 (2014) Article DOI: 10.1021/jm401326j BindingDB Entry DOI: 10.7270/Q2NP25XB
					More data for this Ligand-Target Pair
Bifunctional epoxide hydrolase 2 (Homo sapiens (Human))	BDBM50566636 (CHEMBL4870025) Show SMILES CNc1nc(NCc2cc(oc2C)C(=O)NCc2ccccc2C(F)(F)F)nc(n1)N1CCN(C)CC1 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human sEH using EnzChek as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured every 30 secs for ...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116216 BindingDB Entry DOI: 10.7270/Q22J6GNB
					More data for this Ligand-Target Pair
Bifunctional epoxide hydrolase 2 (Homo sapiens (Human))	BDBM50539700 (CHEMBL4637413) Show SMILES CNc1nc(NC2CCCC(C2)C(=O)NCc2ccccc2C(F)(F)F)nc(n1)N1CCN(C)CC1 Show InChI InChI=1S/C24H33F3N8O/c1-28-21-31-22(33-23(32-21)35-12-10-34(2)11-13-35)30-18-8-5-7-16(14-18)20(36)29-15-17-6-3-4-9-19(17)24(25,26)27/h3-4,6,9,16,18H,5,7-8,10-15H2,1-2H3,(H,29,36)(H2,28,30,31,32,33)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human sEH using EnzChek as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured every 30 secs for ...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116216 BindingDB Entry DOI: 10.7270/Q22J6GNB
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50448868 (CHEMBL3125104) Show SMILES CCc1cc(C(=O)N[C@@H]2C[C@H](N(C2)C(=O)c2coc3ccccc23)C(=O)NCCO)n(CC)n1 |r| Show InChI InChI=1S/C24H29N5O5/c1-3-15-11-20(29(4-2)27-15)23(32)26-16-12-19(22(31)25-9-10-30)28(13-16)24(33)18-14-34-21-8-6-5-7-17(18)21/h5-8,11,14,16,19,30H,3-4,9-10,12-13H2,1-2H3,(H,25,31)(H,26,32)/t16-,19+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluor...				J Med Chem 57: 1276-88 (2014) Article DOI: 10.1021/jm401326j BindingDB Entry DOI: 10.7270/Q2NP25XB
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50448875 (CHEMBL3125266) Show SMILES CCc1cc(C(=O)N[C@@H]2C[C@H](N(C2)C(=O)c2coc3ccccc23)C(=O)NCC(=O)OC)n(CC)n1 |r| Show InChI InChI=1S/C25H29N5O6/c1-4-15-10-20(30(5-2)28-15)24(33)27-16-11-19(23(32)26-12-22(31)35-3)29(13-16)25(34)18-14-36-21-9-7-6-8-17(18)21/h6-10,14,16,19H,4-5,11-13H2,1-3H3,(H,26,32)(H,27,33)/t16-,19+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluor...				J Med Chem 57: 1276-88 (2014) Article DOI: 10.1021/jm401326j BindingDB Entry DOI: 10.7270/Q2NP25XB
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50448880 (CHEMBL3125261) Show SMILES CCc1cc(C(=O)N[C@@H]2C[C@H](N(C2)C(=O)c2coc3ccccc23)C(=O)NCc2nc3ccccc3o2)n(C)n1 |r| Show InChI InChI=1S/C29H28N6O5/c1-3-17-12-22(34(2)33-17)28(37)31-18-13-23(27(36)30-14-26-32-21-9-5-7-11-25(21)40-26)35(15-18)29(38)20-16-39-24-10-6-4-8-19(20)24/h4-12,16,18,23H,3,13-15H2,1-2H3,(H,30,36)(H,31,37)/t18-,23+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluor...				J Med Chem 57: 1276-88 (2014) Article DOI: 10.1021/jm401326j BindingDB Entry DOI: 10.7270/Q2NP25XB
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50448866 (CHEMBL3125270) Show SMILES CCc1cc(C(=O)N[C@@H]2C[C@H](N(C2)C(=O)c2coc3ccccc23)C(N)=O)n(CC)n1 |r| Show InChI InChI=1S/C22H25N5O4/c1-3-13-9-18(27(4-2)25-13)21(29)24-14-10-17(20(23)28)26(11-14)22(30)16-12-31-19-8-6-5-7-15(16)19/h5-9,12,14,17H,3-4,10-11H2,1-2H3,(H2,23,28)(H,24,29)/t14-,17+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluor...				J Med Chem 57: 1276-88 (2014) Article DOI: 10.1021/jm401326j BindingDB Entry DOI: 10.7270/Q2NP25XB
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50448870 (CHEMBL3125102) Show SMILES CCc1cc(C(=O)N[C@@H]2C[C@H](N(C2)C(=O)c2coc3ccccc23)C(=O)NCc2nc(C)no2)n(CC)n1 |r| Show InChI InChI=1S/C26H29N7O5/c1-4-16-10-21(33(5-2)30-16)25(35)29-17-11-20(24(34)27-12-23-28-15(3)31-38-23)32(13-17)26(36)19-14-37-22-9-7-6-8-18(19)22/h6-10,14,17,20H,4-5,11-13H2,1-3H3,(H,27,34)(H,29,35)/t17-,20+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluor...				J Med Chem 57: 1276-88 (2014) Article DOI: 10.1021/jm401326j BindingDB Entry DOI: 10.7270/Q2NP25XB
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50448869 (CHEMBL3125103) Show SMILES CCc1cc(C(=O)N[C@@H]2C[C@H](N(C2)C(=O)c2coc3ccccc23)C(=O)NCCc2ccccn2)n(CC)n1 |r| Show InChI InChI=1S/C29H32N6O4/c1-3-19-15-25(35(4-2)33-19)28(37)32-21-16-24(27(36)31-14-12-20-9-7-8-13-30-20)34(17-21)29(38)23-18-39-26-11-6-5-10-22(23)26/h5-11,13,15,18,21,24H,3-4,12,14,16-17H2,1-2H3,(H,31,36)(H,32,37)/t21-,24+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluor...				J Med Chem 57: 1276-88 (2014) Article DOI: 10.1021/jm401326j BindingDB Entry DOI: 10.7270/Q2NP25XB
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50448885 (CHEMBL3125256) Show SMILES CCc1cc(C(=O)N[C@@H]2C[C@H](N(C2)C(=O)c2coc3ccccc23)C(=O)Nc2ccn(Cc3c(F)cccc3F)n2)n(C)n1 |r| Show InChI InChI=1S/C31H29F2N7O4/c1-3-18-13-25(38(2)36-18)29(41)34-19-14-26(40(15-19)31(43)22-17-44-27-10-5-4-7-20(22)27)30(42)35-28-11-12-39(37-28)16-21-23(32)8-6-9-24(21)33/h4-13,17,19,26H,3,14-16H2,1-2H3,(H,34,41)(H,35,37,42)/t19-,26+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluor...				J Med Chem 57: 1276-88 (2014) Article DOI: 10.1021/jm401326j BindingDB Entry DOI: 10.7270/Q2NP25XB
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM50514614 (CHEMBL4533779) Show SMILES COC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3cn[nH]c13)c1cc(Br)ccc1O2 |r| Show InChI InChI=1S/C23H23BrN4O4/c1-31-22(30)28-9-7-23(8-10-28)12-18(17-11-15(24)5-6-19(17)32-23)26-21(29)16-4-2-3-14-13-25-27-20(14)16/h2-6,11,13,18H,7-10,12H2,1H3,(H,25,27)(H,26,29)/t18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.30	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of IDO1 in IFN-gamma/LPS stimulated human PBMC assessed as reduction in kynurenine production after 48 hrs by RapidFire MS assay				J Med Chem 63: 3552-3562 (2020) Article DOI: 10.1021/acs.jmedchem.9b01799 BindingDB Entry DOI: 10.7270/Q2M33045
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM50514621 (CHEMBL4443475) Show SMILES CCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3OCC(=O)Nc13)c1cc(Br)ccc1O2 |r| Show InChI InChI=1S/C25H26BrN3O6/c1-2-33-24(32)29-10-8-25(9-11-29)13-18(17-12-15(26)6-7-19(17)35-25)27-23(31)16-4-3-5-20-22(16)28-21(30)14-34-20/h3-7,12,18H,2,8-11,13-14H2,1H3,(H,27,31)(H,28,30)/t18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.5	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of IDO1 in IFN-gamma/LPS stimulated human PBMC assessed as reduction in kynurenine production after 48 hrs by RapidFire MS assay				J Med Chem 63: 3552-3562 (2020) Article DOI: 10.1021/acs.jmedchem.9b01799 BindingDB Entry DOI: 10.7270/Q2M33045
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM50514615 (CHEMBL4520765) Show SMILES CC(C)OC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3cn[nH]c13)c1cc(Br)ccc1O2 |r| Show InChI InChI=1S/C25H27BrN4O4/c1-15(2)33-24(32)30-10-8-25(9-11-30)13-20(19-12-17(26)6-7-21(19)34-25)28-23(31)18-5-3-4-16-14-27-29-22(16)18/h3-7,12,14-15,20H,8-11,13H2,1-2H3,(H,27,29)(H,28,31)/t20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.80	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of IDO1 in IFN-gamma/LPS stimulated human PBMC assessed as reduction in kynurenine production after 48 hrs by RapidFire MS assay				J Med Chem 63: 3552-3562 (2020) Article DOI: 10.1021/acs.jmedchem.9b01799 BindingDB Entry DOI: 10.7270/Q2M33045
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50448886 (CHEMBL3125255) Show SMILES CCc1cc(C(=O)N[C@@H]2C[C@H](N(C2)C(=O)c2coc3ccccc23)C(=O)Nc2ccn(Cc3ccc(F)cc3)n2)n(C)n1 |r| Show InChI InChI=1S/C31H30FN7O4/c1-3-21-14-25(37(2)35-21)29(40)33-22-15-26(39(17-22)31(42)24-18-43-27-7-5-4-6-23(24)27)30(41)34-28-12-13-38(36-28)16-19-8-10-20(32)11-9-19/h4-14,18,22,26H,3,15-17H2,1-2H3,(H,33,40)(H,34,36,41)/t22-,26+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluor...				J Med Chem 57: 1276-88 (2014) Article DOI: 10.1021/jm401326j BindingDB Entry DOI: 10.7270/Q2NP25XB
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50448845 (CHEMBL3125240) Show SMILES CCc1cc(C(=O)N[C@@H]2C[C@H](N(C2)C(=O)c2coc3ccccc23)C(=O)NCc2ccc(OC(F)(F)F)cc2)n(C)n1 |r| Show InChI InChI=1S/C29H28F3N5O5/c1-3-18-12-23(36(2)35-18)27(39)34-19-13-24(26(38)33-14-17-8-10-20(11-9-17)42-29(30,31)32)37(15-19)28(40)22-16-41-25-7-5-4-6-21(22)25/h4-12,16,19,24H,3,13-15H2,1-2H3,(H,33,38)(H,34,39)/t19-,24+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluor...				J Med Chem 57: 1276-88 (2014) Article DOI: 10.1021/jm401326j BindingDB Entry DOI: 10.7270/Q2NP25XB
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50448882 (CHEMBL3125259) Show SMILES CCc1cc(C(=O)N[C@@H]2C[C@H](N(C2)C(=O)c2coc3ccccc23)C(=O)NCc2ncco2)n(C)n1 |r| Show InChI InChI=1S/C25H26N6O5/c1-3-15-10-19(30(2)29-15)24(33)28-16-11-20(23(32)27-12-22-26-8-9-35-22)31(13-16)25(34)18-14-36-21-7-5-4-6-17(18)21/h4-10,14,16,20H,3,11-13H2,1-2H3,(H,27,32)(H,28,33)/t16-,20+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluor...				J Med Chem 57: 1276-88 (2014) Article DOI: 10.1021/jm401326j BindingDB Entry DOI: 10.7270/Q2NP25XB
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50448864 (CHEMBL3125276) Show SMILES CCc1cc(C(=O)N[C@@H]2C[C@H](N(C2)C(=O)c2coc3ccccc23)C(=O)NCC(=O)OC)n(C)n1 |r| Show InChI InChI=1S/C24H27N5O6/c1-4-14-9-18(28(2)27-14)23(32)26-15-10-19(22(31)25-11-21(30)34-3)29(12-15)24(33)17-13-35-20-8-6-5-7-16(17)20/h5-9,13,15,19H,4,10-12H2,1-3H3,(H,25,31)(H,26,32)/t15-,19+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluor...				J Med Chem 57: 1276-88 (2014) Article DOI: 10.1021/jm401326j BindingDB Entry DOI: 10.7270/Q2NP25XB
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM50514603 (CHEMBL4550298) Show SMILES CCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3cn[nH]c13)c1cc(Br)ccc1O2 |r| Show InChI InChI=1S/C24H25BrN4O4/c1-2-32-23(31)29-10-8-24(9-11-29)13-19(18-12-16(25)6-7-20(18)33-24)27-22(30)17-5-3-4-15-14-26-28-21(15)17/h3-7,12,14,19H,2,8-11,13H2,1H3,(H,26,28)(H,27,30)/t19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.40	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of IDO1 in IFN-gamma/LPS stimulated human PBMC assessed as reduction in kynurenine production after 48 hrs by RapidFire MS assay				J Med Chem 63: 3552-3562 (2020) Article DOI: 10.1021/acs.jmedchem.9b01799 BindingDB Entry DOI: 10.7270/Q2M33045
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM50514623 (CHEMBL4457477) Show SMILES CCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3cc[nH]c13)c1cc(Br)ccc1O2 |r| Show InChI InChI=1S/C25H26BrN3O4/c1-2-32-24(31)29-12-9-25(10-13-29)15-20(19-14-17(26)6-7-21(19)33-25)28-23(30)18-5-3-4-16-8-11-27-22(16)18/h3-8,11,14,20,27H,2,9-10,12-13,15H2,1H3,(H,28,30)/t20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.60	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of IDO1 in IFN-gamma/LPS stimulated human PBMC assessed as reduction in kynurenine production after 48 hrs by RapidFire MS assay				J Med Chem 63: 3552-3562 (2020) Article DOI: 10.1021/acs.jmedchem.9b01799 BindingDB Entry DOI: 10.7270/Q2M33045
					More data for this Ligand-Target Pair
Bifunctional epoxide hydrolase 2 (Homo sapiens (Human))	BDBM50566637 (CHEMBL4871885) Show SMILES CNc1nc(nc(n1)N1CCCc2cc(ccc12)C(=O)NCc1ccccc1C(F)(F)F)N1CCN(C)CC1 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human sEH using EnzChek as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured every 30 secs for ...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116216 BindingDB Entry DOI: 10.7270/Q22J6GNB
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50448838 (CHEMBL3125247) Show SMILES CCc1cc(C(=O)N[C@@H]2C[C@H](N(C2)C(=O)c2coc3ccccc23)C(=O)NCCc2ccc(F)cc2)n(C)n1 |r| Show InChI InChI=1S/C29H30FN5O4/c1-3-20-14-24(34(2)33-20)28(37)32-21-15-25(27(36)31-13-12-18-8-10-19(30)11-9-18)35(16-21)29(38)23-17-39-26-7-5-4-6-22(23)26/h4-11,14,17,21,25H,3,12-13,15-16H2,1-2H3,(H,31,36)(H,32,37)/t21-,25+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluor...				J Med Chem 57: 1276-88 (2014) Article DOI: 10.1021/jm401326j BindingDB Entry DOI: 10.7270/Q2NP25XB
					More data for this Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (Homo sapiens (Human))	BDBM50122453 (CHEMBL3622491) Show SMILES CCN(C(=O)c1ccc(CNc2nc(NCCN3CCN(C)CC3)nc(n2)N2CCc3ccccc3C2)cc1)c1cccc(C)c1 Show InChI InChI=1S/C36H45N9O/c1-4-45(32-11-7-8-27(2)24-32)33(46)30-14-12-28(13-15-30)25-38-35-39-34(37-17-19-43-22-20-42(3)21-23-43)40-36(41-35)44-18-16-29-9-5-6-10-31(29)26-44/h5-15,24H,4,16-23,25-26H2,1-3H3,(H2,37,38,39,40,41)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate ad...				ACS Med Chem Lett 6: 888-93 (2015) Article DOI: 10.1021/acsmedchemlett.5b00138 BindingDB Entry DOI: 10.7270/Q2416ZWQ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM50514613 (CHEMBL4459934) Show SMILES CCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3cn[nH]c13)c1nc(OC)ccc1O2 |r| Show InChI InChI=1S/C24H27N5O5/c1-3-33-23(31)29-11-9-24(10-12-29)13-17(21-18(34-24)7-8-19(27-21)32-2)26-22(30)16-6-4-5-15-14-25-28-20(15)16/h4-8,14,17H,3,9-13H2,1-2H3,(H,25,28)(H,26,30)/t17-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.40	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of IDO1 in IFN-gamma/LPS stimulated human PBMC assessed as reduction in kynurenine production after 48 hrs by RapidFire MS assay				J Med Chem 63: 3552-3562 (2020) Article DOI: 10.1021/acs.jmedchem.9b01799 BindingDB Entry DOI: 10.7270/Q2M33045
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50448881 (CHEMBL3125260) Show SMILES CCc1cc(C(=O)N[C@@H]2C[C@H](N(C2)C(=O)c2coc3ccccc23)C(=O)NCc2nc(C)no2)n(C)n1 |r| Show InChI InChI=1S/C25H27N7O5/c1-4-15-9-19(31(3)29-15)24(34)28-16-10-20(23(33)26-11-22-27-14(2)30-37-22)32(12-16)25(35)18-13-36-21-8-6-5-7-17(18)21/h5-9,13,16,20H,4,10-12H2,1-3H3,(H,26,33)(H,28,34)/t16-,20+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluor...				J Med Chem 57: 1276-88 (2014) Article DOI: 10.1021/jm401326j BindingDB Entry DOI: 10.7270/Q2NP25XB
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50448889 (CHEMBL3125252) Show SMILES CCc1cc(C(=O)N[C@@H]2C[C@H](N(C2)C(=O)c2coc3ccccc23)C(=O)Nc2ccn(C)n2)n(C)n1 |r| Show InChI InChI=1S/C25H27N7O4/c1-4-15-11-19(31(3)28-15)23(33)26-16-12-20(24(34)27-22-9-10-30(2)29-22)32(13-16)25(35)18-14-36-21-8-6-5-7-17(18)21/h5-11,14,16,20H,4,12-13H2,1-3H3,(H,26,33)(H,27,29,34)/t16-,20+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluor...				J Med Chem 57: 1276-88 (2014) Article DOI: 10.1021/jm401326j BindingDB Entry DOI: 10.7270/Q2NP25XB
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM50514603 (CHEMBL4550298) Show SMILES CCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3cn[nH]c13)c1cc(Br)ccc1O2 |r| Show InChI InChI=1S/C24H25BrN4O4/c1-2-32-23(31)29-10-8-24(9-11-29)13-19(18-12-16(25)6-7-20(18)33-24)27-22(30)17-5-3-4-15-14-26-28-21(15)17/h3-7,12,14,19H,2,8-11,13H2,1H3,(H,26,28)(H,27,30)/t19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.90	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine production after 48 hrs by RapidFire MS assay				J Med Chem 63: 3552-3562 (2020) Article DOI: 10.1021/acs.jmedchem.9b01799 BindingDB Entry DOI: 10.7270/Q2M33045
					More data for this Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (Homo sapiens (Human))	BDBM50122451 (CHEMBL3622492) Show SMILES CCN(C(=O)c1ccc(CNc2nc(NCCN(C)C)nc(n2)N2CCc3ccccc3C2)cc1)c1cccc(C)c1 Show InChI InChI=1S/C33H40N8O/c1-5-41(29-12-8-9-24(2)21-29)30(42)27-15-13-25(14-16-27)22-35-32-36-31(34-18-20-39(3)4)37-33(38-32)40-19-17-26-10-6-7-11-28(26)23-40/h6-16,21H,5,17-20,22-23H2,1-4H3,(H2,34,35,36,37,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate ad...				ACS Med Chem Lett 6: 888-93 (2015) Article DOI: 10.1021/acsmedchemlett.5b00138 BindingDB Entry DOI: 10.7270/Q2416ZWQ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM50514625 (CHEMBL4521139) Show SMILES CCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3cn[nH]c13)c1cc(OC)ccc1O2 |r| Show InChI InChI=1S/C25H28N4O5/c1-3-33-24(31)29-11-9-25(10-12-29)14-20(19-13-17(32-2)7-8-21(19)34-25)27-23(30)18-6-4-5-16-15-26-28-22(16)18/h4-8,13,15,20H,3,9-12,14H2,1-2H3,(H,26,28)(H,27,30)/t20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.70	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of IDO1 in IFN-gamma/LPS stimulated human PBMC assessed as reduction in kynurenine production after 48 hrs by RapidFire MS assay				J Med Chem 63: 3552-3562 (2020) Article DOI: 10.1021/acs.jmedchem.9b01799 BindingDB Entry DOI: 10.7270/Q2M33045
					More data for this Ligand-Target Pair
Bifunctional epoxide hydrolase 2 (Homo sapiens (Human))	BDBM50566632 (CHEMBL4850549) Show SMILES CNc1nc(NC2CCC(CC2)C(=O)NCc2ccccc2C(F)(F)F)nc(n1)N1CCN(C)CC1 |(45.76,-44.82,;44.43,-45.6,;44.44,-47.14,;43.11,-47.91,;43.12,-49.45,;41.78,-50.22,;40.45,-49.45,;39.11,-50.22,;37.79,-49.45,;37.78,-47.91,;39.11,-47.13,;40.45,-47.91,;36.45,-47.15,;36.44,-45.61,;35.12,-47.92,;33.78,-47.16,;32.45,-47.93,;31.11,-47.17,;29.79,-47.94,;29.78,-49.49,;31.12,-50.26,;32.46,-49.48,;33.79,-50.25,;34.55,-48.91,;35.33,-50.24,;33.79,-51.79,;44.45,-50.22,;45.78,-49.45,;45.78,-47.91,;47.11,-50.22,;47.1,-51.76,;48.43,-52.53,;49.77,-51.77,;51.1,-52.55,;49.77,-50.23,;48.44,-49.45,)| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia 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 human sEH using EnzChek as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured every 30 secs for ...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116216 BindingDB Entry DOI: 10.7270/Q22J6GNB
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM50514620 (CHEMBL4529084) Show SMILES CCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3CC(=O)Nc13)c1cc(Br)ccc1O2 |r| Show InChI InChI=1S/C25H26BrN3O5/c1-2-33-24(32)29-10-8-25(9-11-29)14-19(18-13-16(26)6-7-20(18)34-25)27-23(31)17-5-3-4-15-12-21(30)28-22(15)17/h3-7,13,19H,2,8-12,14H2,1H3,(H,27,31)(H,28,30)/t19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia 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
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of IDO1 in IFN-gamma/LPS stimulated human PBMC assessed as reduction in kynurenine production after 48 hrs by RapidFire MS assay				J Med Chem 63: 3552-3562 (2020) Article DOI: 10.1021/acs.jmedchem.9b01799 BindingDB Entry DOI: 10.7270/Q2M33045
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50448890 (CHEMBL3125251) Show SMILES CCc1cc(C(=O)N[C@@H]2C[C@H](N(C2)C(=O)c2coc3ccccc23)C(=O)Nc2nc(C)co2)n(C)n1 |r| Show InChI InChI=1S/C25H26N6O5/c1-4-15-9-19(30(3)29-15)22(32)27-16-10-20(23(33)28-25-26-14(2)12-36-25)31(11-16)24(34)18-13-35-21-8-6-5-7-17(18)21/h5-9,12-13,16,20H,4,10-11H2,1-3H3,(H,27,32)(H,26,28,33)/t16-,20+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluor...				J Med Chem 57: 1276-88 (2014) Article DOI: 10.1021/jm401326j BindingDB Entry DOI: 10.7270/Q2NP25XB
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50448843 (CHEMBL3125242) Show SMILES CCc1cc(C(=O)N[C@@H]2C[C@H](N(C2)C(=O)c2coc3ccccc23)C(=O)NCc2ccc(F)c(F)c2)n(C)n1 |r| Show InChI InChI=1S/C28H27F2N5O4/c1-3-17-11-23(34(2)33-17)27(37)32-18-12-24(26(36)31-13-16-8-9-21(29)22(30)10-16)35(14-18)28(38)20-15-39-25-7-5-4-6-19(20)25/h4-11,15,18,24H,3,12-14H2,1-2H3,(H,31,36)(H,32,37)/t18-,24+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluor...				J Med Chem 57: 1276-88 (2014) Article DOI: 10.1021/jm401326j BindingDB Entry DOI: 10.7270/Q2NP25XB
					More data for this Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (Homo sapiens (Human))	BDBM50122449 (CHEMBL3622483) Show SMILES CCN(C(=O)c1ccc(CNc2nc(NCCN3CCN(C)CC3)nc(n2)N2CCc3cc(OC)c(OC)cc3C2)cc1)c1cccc(C)c1 Show InChI InChI=1S/C38H49N9O3/c1-6-47(32-9-7-8-27(2)22-32)35(48)29-12-10-28(11-13-29)25-40-37-41-36(39-15-17-45-20-18-44(3)19-21-45)42-38(43-37)46-16-14-30-23-33(49-4)34(50-5)24-31(30)26-46/h7-13,22-24H,6,14-21,25-26H2,1-5H3,(H2,39,40,41,42,43)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate ad...				ACS Med Chem Lett 6: 888-93 (2015) Article DOI: 10.1021/acsmedchemlett.5b00138 BindingDB Entry DOI: 10.7270/Q2416ZWQ
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50448874 (CHEMBL3125267) Show SMILES CCCn1nc(CC)cc1C(=O)N[C@@H]1C[C@H](N(C1)C(=O)c1coc2ccccc12)C(=O)NCC(=O)OC |r| Show InChI InChI=1S/C26H31N5O6/c1-4-10-31-21(11-16(5-2)29-31)25(34)28-17-12-20(24(33)27-13-23(32)36-3)30(14-17)26(35)19-15-37-22-9-7-6-8-18(19)22/h6-9,11,15,17,20H,4-5,10,12-14H2,1-3H3,(H,27,33)(H,28,34)/t17-,20+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluor...				J Med Chem 57: 1276-88 (2014) Article DOI: 10.1021/jm401326j BindingDB Entry DOI: 10.7270/Q2NP25XB
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50448841 (CHEMBL3125244) Show SMILES CCc1cc(C(=O)N[C@@H]2C[C@H](N(C2)C(=O)c2coc3ccccc23)C(=O)Nc2ccccn2)n(C)n1 |r| Show InChI InChI=1S/C26H26N6O4/c1-3-16-12-20(31(2)30-16)24(33)28-17-13-21(25(34)29-23-10-6-7-11-27-23)32(14-17)26(35)19-15-36-22-9-5-4-8-18(19)22/h4-12,15,17,21H,3,13-14H2,1-2H3,(H,28,33)(H,27,29,34)/t17-,21+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluor...				J Med Chem 57: 1276-88 (2014) Article DOI: 10.1021/jm401326j BindingDB Entry DOI: 10.7270/Q2NP25XB
					More data for this Ligand-Target Pair
Bifunctional epoxide hydrolase 2 (Homo sapiens (Human))	BDBM50435763 (CHEMBL2392711) Show SMILES CNc1nc(nc(n1)N1CCN(C)CC1)N1CCC(CC1)C(=O)NCc1ccccc1C(F)(F)F Show InChI InChI=1S/C23H31F3N8O/c1-27-20-29-21(31-22(30-20)34-13-11-32(2)12-14-34)33-9-7-16(8-10-33)19(35)28-15-17-5-3-4-6-18(17)23(24,25)26/h3-6,16H,7-15H2,1-2H3,(H,28,35)(H,27,29,30,31)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia 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
TBA					Assay Description Inhibition of human sEH using EnzChek as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured every 30 secs for ...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116216 BindingDB Entry DOI: 10.7270/Q22J6GNB
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50448857 (CHEMBL3125279) Show SMILES CCc1cc(C(=O)N[C@@H]2C[C@H](N(C2)C(=O)c2coc3ccccc23)C(N)=O)n(C)n1 |r| Show InChI InChI=1S/C21H23N5O4/c1-3-12-8-17(25(2)24-12)20(28)23-13-9-16(19(22)27)26(10-13)21(29)15-11-30-18-7-5-4-6-14(15)18/h4-8,11,13,16H,3,9-10H2,1-2H3,(H2,22,27)(H,23,28)/t13-,16+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluor...				J Med Chem 57: 1276-88 (2014) Article DOI: 10.1021/jm401326j BindingDB Entry DOI: 10.7270/Q2NP25XB
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM50514630 (CHEMBL4463872) Show SMILES CCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3cn[nH]c13)c1ccccc1O2 |r| Show InChI InChI=1S/C24H26N4O4/c1-2-31-23(30)28-12-10-24(11-13-28)14-19(17-7-3-4-9-20(17)32-24)26-22(29)18-8-5-6-16-15-25-27-21(16)18/h3-9,15,19H,2,10-14H2,1H3,(H,25,27)(H,26,29)/t19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of IDO1 in IFN-gamma/LPS stimulated human PBMC assessed as reduction in kynurenine production after 48 hrs by RapidFire MS assay				J Med Chem 63: 3552-3562 (2020) Article DOI: 10.1021/acs.jmedchem.9b01799 BindingDB Entry DOI: 10.7270/Q2M33045
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM50514631 (CHEMBL4456038) Show SMILES CCCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3cn[nH]c13)c1cc(Br)ccc1O2 |r| Show InChI InChI=1S/C25H27BrN4O4/c1-2-12-33-24(32)30-10-8-25(9-11-30)14-20(19-13-17(26)6-7-21(19)34-25)28-23(31)18-5-3-4-16-15-27-29-22(16)18/h3-7,13,15,20H,2,8-12,14H2,1H3,(H,27,29)(H,28,31)/t20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of IDO1 in IFN-gamma/LPS stimulated human PBMC assessed as reduction in kynurenine production after 48 hrs by RapidFire MS assay				J Med Chem 63: 3552-3562 (2020) Article DOI: 10.1021/acs.jmedchem.9b01799 BindingDB Entry DOI: 10.7270/Q2M33045
					More data for this Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (Homo sapiens (Human))	BDBM50122484 (CHEMBL3622484) Show SMILES CCN(C(=O)c1ccc(CNc2nc(NCCN(C)C)nc(n2)N2CCc3cc(OC)c(OC)cc3C2)cc1)c1cccc(C)c1 Show InChI InChI=1S/C35H44N8O3/c1-7-43(29-10-8-9-24(2)19-29)32(44)26-13-11-25(12-14-26)22-37-34-38-33(36-16-18-41(3)4)39-35(40-34)42-17-15-27-20-30(45-5)31(46-6)21-28(27)23-42/h8-14,19-21H,7,15-18,22-23H2,1-6H3,(H2,36,37,38,39,40)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate ad...				ACS Med Chem Lett 6: 888-93 (2015) Article DOI: 10.1021/acsmedchemlett.5b00138 BindingDB Entry DOI: 10.7270/Q2416ZWQ
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50448853 (CHEMBL3125283) Show SMILES CCc1cc(C(=O)N[C@@H]2C[C@H](N(C2)C(=O)c2coc3ccccc23)C(=O)NCCOC)n(C)n1 |r| Show InChI InChI=1S/C24H29N5O5/c1-4-15-11-19(28(2)27-15)23(31)26-16-12-20(22(30)25-9-10-33-3)29(13-16)24(32)18-14-34-21-8-6-5-7-17(18)21/h5-8,11,14,16,20H,4,9-10,12-13H2,1-3H3,(H,25,30)(H,26,31)/t16-,20+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluor...				J Med Chem 57: 1276-88 (2014) Article DOI: 10.1021/jm401326j BindingDB Entry DOI: 10.7270/Q2NP25XB
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50448876 (CHEMBL3125265) Show SMILES COC(=O)CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1coc2ccccc12)NC(=O)c1cc(nn1C)C1CC1 |r| Show InChI InChI=1S/C25H27N5O6/c1-29-19(10-18(28-29)14-7-8-14)24(33)27-15-9-20(23(32)26-11-22(31)35-2)30(12-15)25(34)17-13-36-21-6-4-3-5-16(17)21/h3-6,10,13-15,20H,7-9,11-12H2,1-2H3,(H,26,32)(H,27,33)/t15-,20+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluor...				J Med Chem 57: 1276-88 (2014) Article DOI: 10.1021/jm401326j BindingDB Entry DOI: 10.7270/Q2NP25XB
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 14 (Homo sapiens (Human))	BDBM36464 (3-(4-(3,3-Dimethylbutan-2-ylamino)-6-(3-methylbenz...) Show SMILES CONC(=O)c1ccc(C)c(Nc2nc(NCc3cccc(C)c3)nc(NC(C)C(C)(C)C)n2)c1 Show InChI InChI=1S/C26H35N7O2/c1-16-9-8-10-19(13-16)15-27-23-30-24(28-18(3)26(4,5)6)32-25(31-23)29-21-14-20(12-11-17(21)2)22(34)33-35-7/h8-14,18H,15H2,1-7H3,(H,33,34)(H3,27,28,29,30,31,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	9.5	16
Praecis Pharmaceuticals					Assay Description Selection of DNA-encoded libraries (DELs), which are covalent attachment of encoding double stranded DNA to small-molecule created using a combinatio...				Nat Chem Biol 5: 647-54 (2009) Article DOI: 10.1038/nchembio.211 BindingDB Entry DOI: 10.7270/Q2MP51NX
					More data for this Ligand-Target Pair

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