Compile Data Set for Download or QSAR

Found 391 hits with Last Name = 'kesharwani' and Initial = 't'   

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
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM370555 ((1R,4r)-4-((R)-2-((S)-6-fluoro-5H-imidazo[5,1- a]i...) Show SMILES O[C@H](C[C@H]1c2c(cccc2F)-c2cncn12)[C@H]1CC[C@H](O)CC1 |r,wU:19.22,wD:3.2,1.0,16.19,(-.99,-3.03,;-.22,-1.7,;-.99,-.37,;-2.53,-.37,;-3.37,.92,;-4.85,.53,;-5.94,1.61,;-5.54,3.1,;-4.06,3.5,;-2.97,2.41,;-1.48,2.81,;-4.93,-1.01,;-5.9,-2.21,;-5.06,-3.5,;-3.58,-3.1,;-3.5,-1.56,;1.32,-1.7,;2.09,-3.03,;3.63,-3.03,;4.4,-1.7,;5.94,-1.7,;3.63,-.37,;2.09,-.37,)| Show InChI InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11-,12-,15-,17+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	5.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NewLink Genetics Corporation Curated by ChEMBL					Assay Description Inhibition of purified human IDO1 using varying levels of L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measur...				J Med Chem 62: 6705-6733 (2019) Article DOI: 10.1021/acs.jmedchem.9b00662 BindingDB Entry DOI: 10.7270/Q21G0QNZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM370452 (2-(7-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1- cyc...) Show SMILES OC(CC1c2cc(Cl)ccc2-c2cncn12)C1CCCCC1 Show InChI InChI=1S/C18H21ClN2O/c19-13-6-7-14-15(8-13)16(21-11-20-10-17(14)21)9-18(22)12-4-2-1-3-5-12/h6-8,10-12,16,18,22H,1-5,9H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
NewLink Genetics Corporation Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin) using midazolam as substrate				J Med Chem 62: 6705-6733 (2019) Article DOI: 10.1021/acs.jmedchem.9b00662 BindingDB Entry DOI: 10.7270/Q21G0QNZ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM50138828 (CHEMBL3752060 | US10233190, Example 1417) Show SMILES O[C@@H](C[C@H]1c2ccccc2-c2cncn12)C1CCCCC1 |r| Show InChI InChI=1S/C18H22N2O/c21-18(13-6-2-1-3-7-13)10-16-14-8-4-5-9-15(14)17-11-19-12-20(16)17/h4-5,8-9,11-13,16,18,21H,1-3,6-7,10H2/t16-,18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
NewLink Genetics Corporation Curated by ChEMBL					Assay Description Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins b...				J Med Chem 62: 6705-6733 (2019) Article DOI: 10.1021/acs.jmedchem.9b00662 BindingDB Entry DOI: 10.7270/Q21G0QNZ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM370555 ((1R,4r)-4-((R)-2-((S)-6-fluoro-5H-imidazo[5,1- a]i...) Show SMILES O[C@H](C[C@H]1c2c(cccc2F)-c2cncn12)[C@H]1CC[C@H](O)CC1 |r,wU:19.22,wD:3.2,1.0,16.19,(-.99,-3.03,;-.22,-1.7,;-.99,-.37,;-2.53,-.37,;-3.37,.92,;-4.85,.53,;-5.94,1.61,;-5.54,3.1,;-4.06,3.5,;-2.97,2.41,;-1.48,2.81,;-4.93,-1.01,;-5.9,-2.21,;-5.06,-3.5,;-3.58,-3.1,;-3.5,-1.56,;1.32,-1.7,;2.09,-3.03,;3.63,-3.03,;4.4,-1.7,;5.94,-1.7,;3.63,-.37,;2.09,-.37,)| Show InChI InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11-,12-,15-,17+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
NewLink Genetics Corporation Curated by ChEMBL					Assay Description Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins b...				J Med Chem 62: 6705-6733 (2019) Article DOI: 10.1021/acs.jmedchem.9b00662 BindingDB Entry DOI: 10.7270/Q21G0QNZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM50138819 (CHEMBL3753837 | US10233190, Example 1357) Show SMILES OC(CC1c2c(cccc2F)-c2cncn12)C1CCCCC1 Show InChI InChI=1S/C18H21FN2O/c19-14-8-4-7-13-16-10-20-11-21(16)15(18(13)14)9-17(22)12-5-2-1-3-6-12/h4,7-8,10-12,15,17,22H,1-3,5-6,9H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
NewLink Genetics Corporation Curated by ChEMBL					Assay Description Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins b...				J Med Chem 62: 6705-6733 (2019) Article DOI: 10.1021/acs.jmedchem.9b00662 BindingDB Entry DOI: 10.7270/Q21G0QNZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM370487 (1-(4-(1-hydroxy-2-(5H-imidazo[5,1-a]isoindol- 5-yl...) Show SMILES OC(CC1c2ccccc2-c2cncn12)C1CCN(CC1)C(=O)Cc1ccccc1 Show InChI InChI=1S/C25H27N3O2/c29-24(15-22-20-8-4-5-9-21(20)23-16-26-17-28(22)23)19-10-12-27(13-11-19)25(30)14-18-6-2-1-3-7-18/h1-9,16-17,19,22,24,29H,10-15H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
NewLink Genetics Corporation Curated by ChEMBL					Assay Description Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins b...				J Med Chem 62: 6705-6733 (2019) Article DOI: 10.1021/acs.jmedchem.9b00662 BindingDB Entry DOI: 10.7270/Q21G0QNZ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM370519 (2-(4-fluorophenyl)-1-(4-(1-hydroxy-2-(5H- imidazo[...) Show SMILES OC(CC1c2ccccc2-c2cncn12)C1CCN(CC1)C(=O)Cc1ccc(F)cc1 Show InChI InChI=1S/C25H26FN3O2/c26-19-7-5-17(6-8-19)13-25(31)28-11-9-18(10-12-28)24(30)14-22-20-3-1-2-4-21(20)23-15-27-16-29(22)23/h1-8,15-16,18,22,24,30H,9-14H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
NewLink Genetics Corporation Curated by ChEMBL					Assay Description Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins b...				J Med Chem 62: 6705-6733 (2019) Article DOI: 10.1021/acs.jmedchem.9b00662 BindingDB Entry DOI: 10.7270/Q21G0QNZ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM370553 ((1S,4r)-4-((S)-2-((S)-6-fluoro-5H-imidazo[5,1- a]i...) Show SMILES O[C@@H](C[C@H]1c2c(cccc2F)-c2cncn12)[C@H]1CC[C@H](O)CC1 |r,wU:1.0,19.22,wD:3.2,16.19,(-.99,-3.03,;-.22,-1.7,;-.99,-.37,;-2.53,-.37,;-3.37,.92,;-4.85,.53,;-5.94,1.61,;-5.54,3.1,;-4.06,3.5,;-2.97,2.41,;-1.48,2.81,;-4.93,-1.01,;-5.9,-2.21,;-5.06,-3.5,;-3.58,-3.1,;-3.5,-1.56,;1.32,-1.7,;2.09,-3.03,;3.63,-3.03,;4.4,-1.7,;5.94,-1.7,;3.63,-.37,;2.09,-.37,)| Show InChI InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11-,12-,15-,17-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	42	n/a	n/a	n/a	n/a	n/a	n/a
NewLink Genetics Corporation Curated by ChEMBL					Assay Description Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins b...				J Med Chem 62: 6705-6733 (2019) Article DOI: 10.1021/acs.jmedchem.9b00662 BindingDB Entry DOI: 10.7270/Q21G0QNZ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM370526 (4-(1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5- yl)et...) Show SMILES OC(CC1c2ccccc2-c2cncn12)C1CCN(CC1)C(=O)Nc1ccccc1 Show InChI InChI=1S/C24H26N4O2/c29-23(14-21-19-8-4-5-9-20(19)22-15-25-16-28(21)22)17-10-12-27(13-11-17)24(30)26-18-6-2-1-3-7-18/h1-9,15-17,21,23,29H,10-14H2,(H,26,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	45	n/a	n/a	n/a	n/a	n/a	n/a
NewLink Genetics Corporation Curated by ChEMBL					Assay Description Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins b...				J Med Chem 62: 6705-6733 (2019) Article DOI: 10.1021/acs.jmedchem.9b00662 BindingDB Entry DOI: 10.7270/Q21G0QNZ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM370489 (1-(4,4-difluorocyclohexyl)-2-(5H-imidazo[5,1- a]is...) Show SMILES OC(CC1c2ccccc2-c2cncn12)C1CCC(F)(F)CC1 Show InChI InChI=1S/C18H20F2N2O/c19-18(20)7-5-12(6-8-18)17(23)9-15-13-3-1-2-4-14(13)16-10-21-11-22(15)16/h1-4,10-12,15,17,23H,5-9H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	46	n/a	n/a	n/a	n/a	n/a	n/a
NewLink Genetics Corporation Curated by ChEMBL					Assay Description Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins b...				J Med Chem 62: 6705-6733 (2019) Article DOI: 10.1021/acs.jmedchem.9b00662 BindingDB Entry DOI: 10.7270/Q21G0QNZ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM370572 (N-((1r,4r)-4-(1-hydroxy-2-(5H-imidazo[5,1- a]isoin...) Show SMILES OC(CC1c2ccccc2-c2cncn12)[C@H]1CC[C@@H](CC1)NC(=O)c1ccccc1 |r,wU:15.17,wD:18.24,(-3.63,-2.93,;-2.86,-1.59,;-3.63,-.26,;-5.17,-.26,;-6.08,.99,;-5.76,2.49,;-6.9,3.52,;-8.37,3.05,;-8.69,1.54,;-7.54,.51,;-7.54,-1.03,;-8.45,-2.28,;-7.54,-3.52,;-6.08,-3.05,;-6.08,-1.51,;-1.32,-1.59,;-.55,-.26,;.99,-.26,;1.76,-1.59,;.99,-2.93,;-.55,-2.93,;3.3,-1.59,;4.07,-.26,;3.3,1.07,;5.61,-.26,;6.38,-1.59,;7.92,-1.59,;8.69,-.26,;7.92,1.07,;6.38,1.07,)| Show InChI InChI=1S/C25H27N3O2/c29-24(14-22-20-8-4-5-9-21(20)23-15-26-16-28(22)23)17-10-12-19(13-11-17)27-25(30)18-6-2-1-3-7-18/h1-9,15-17,19,22,24,29H,10-14H2,(H,27,30)/t17-,19-,22?,24?	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
NewLink Genetics Corporation Curated by ChEMBL					Assay Description Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins b...				J Med Chem 62: 6705-6733 (2019) Article DOI: 10.1021/acs.jmedchem.9b00662 BindingDB Entry DOI: 10.7270/Q21G0QNZ
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM370519 (2-(4-fluorophenyl)-1-(4-(1-hydroxy-2-(5H- imidazo[...) Show SMILES OC(CC1c2ccccc2-c2cncn12)C1CCN(CC1)C(=O)Cc1ccc(F)cc1 Show InChI InChI=1S/C25H26FN3O2/c26-19-7-5-17(6-8-19)13-25(31)28-11-9-18(10-12-28)24(30)14-22-20-3-1-2-4-21(20)23-15-27-16-29(22)23/h1-8,15-16,18,22,24,30H,9-14H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
NewLink Genetics Corporation Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin) using midazolam as substrate				J Med Chem 62: 6705-6733 (2019) Article DOI: 10.1021/acs.jmedchem.9b00662 BindingDB Entry DOI: 10.7270/Q21G0QNZ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM50126144 (CHEMBL3629569 | US10155972, Compound NewLink 1 | U...) Show SMILES OC(CC1c2ccccc2-c2cncn12)C1CCCCC1 Show InChI InChI=1S/C18H22N2O/c21-18(13-6-2-1-3-7-13)10-16-14-8-4-5-9-15(14)17-11-19-12-20(16)17/h4-5,8-9,11-13,16,18,21H,1-3,6-7,10H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
NewLink Genetics Corporation Curated by ChEMBL					Assay Description Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins b...				J Med Chem 62: 6705-6733 (2019) Article DOI: 10.1021/acs.jmedchem.9b00662 BindingDB Entry DOI: 10.7270/Q21G0QNZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM370559 (N-((1s,4s)-4-(1-hydroxy-2-(5H-imidazo[5,1- a]isoin...) Show SMILES OC(CC1c2ccccc2-c2cncn12)[C@@H]1CC[C@@H](CC1)NC(=O)c1ccccc1 |r,wU:15.17,18.24,(-2.83,-1.79,;-2.43,-.3,;-3.52,.78,;-5.01,.39,;-6.26,1.29,;-6.42,2.82,;-7.82,3.45,;-9.07,2.54,;-8.91,1.01,;-7.5,.39,;-7.03,-1.08,;-7.5,-2.54,;-6.26,-3.45,;-5.01,-2.54,;-5.49,-1.08,;-.95,.09,;.14,-1,;1.63,-.6,;2.03,.89,;.94,1.98,;-.55,1.58,;3.52,1.29,;4.61,.2,;4.21,-1.29,;6.09,.6,;7.18,-.49,;8.67,-.09,;9.07,1.4,;7.98,2.49,;6.49,2.09,)| Show InChI InChI=1S/C25H27N3O2/c29-24(14-22-20-8-4-5-9-21(20)23-15-26-16-28(22)23)17-10-12-19(13-11-17)27-25(30)18-6-2-1-3-7-18/h1-9,15-17,19,22,24,29H,10-14H2,(H,27,30)/t17-,19+,22?,24?	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	72	n/a	n/a	n/a	n/a	n/a	n/a
NewLink Genetics Corporation Curated by ChEMBL					Assay Description Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins b...				J Med Chem 62: 6705-6733 (2019) Article DOI: 10.1021/acs.jmedchem.9b00662 BindingDB Entry DOI: 10.7270/Q21G0QNZ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM370551 ((1S,4s)-4-((R)-2-((S)-6-fluoro-5H-imidazo[5,1- a]i...) Show SMILES O[C@H](C[C@H]1c2c(cccc2F)-c2cncn12)[C@@H]1CC[C@H](O)CC1 |r,wD:3.2,1.0,16.25,19.22,(-.99,-3.03,;-.22,-1.7,;-.99,-.37,;-2.53,-.37,;-3.37,.92,;-4.85,.53,;-5.94,1.61,;-5.54,3.1,;-4.06,3.5,;-2.97,2.41,;-1.48,2.81,;-4.93,-1.01,;-5.9,-2.21,;-5.06,-3.5,;-3.58,-3.1,;-3.5,-1.56,;1.32,-1.7,;2.09,-.37,;3.63,-.37,;4.4,-1.7,;5.94,-1.7,;3.63,-3.03,;2.09,-3.03,)| Show InChI InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11-,12+,15-,17+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
NewLink Genetics Corporation Curated by ChEMBL					Assay Description Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins b...				J Med Chem 62: 6705-6733 (2019) Article DOI: 10.1021/acs.jmedchem.9b00662 BindingDB Entry DOI: 10.7270/Q21G0QNZ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM370488 (1-(4,4-difluorocyclohexyl)-2-(6-fluoro-5H- imidazo...) Show SMILES OC(CC1c2c(cccc2F)-c2cncn12)C1CCC(F)(F)CC1 Show InChI InChI=1S/C18H19F3N2O/c19-13-3-1-2-12-15-9-22-10-23(15)14(17(12)13)8-16(24)11-4-6-18(20,21)7-5-11/h1-3,9-11,14,16,24H,4-8H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
NewLink Genetics Corporation Curated by ChEMBL					Assay Description Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins b...				J Med Chem 62: 6705-6733 (2019) Article DOI: 10.1021/acs.jmedchem.9b00662 BindingDB Entry DOI: 10.7270/Q21G0QNZ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM50138827 (CHEMBL3752711 | US10233190, Example 1418) Show SMILES O[C@H](C[C@H]1c2ccccc2-c2cncn12)C1CCCCC1 |r| Show InChI InChI=1S/C18H22N2O/c21-18(13-6-2-1-3-7-13)10-16-14-8-4-5-9-15(14)17-11-19-12-20(16)17/h4-5,8-9,11-13,16,18,21H,1-3,6-7,10H2/t16-,18+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
NewLink Genetics Corporation Curated by ChEMBL					Assay Description Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins b...				J Med Chem 62: 6705-6733 (2019) Article DOI: 10.1021/acs.jmedchem.9b00662 BindingDB Entry DOI: 10.7270/Q21G0QNZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM370487 (1-(4-(1-hydroxy-2-(5H-imidazo[5,1-a]isoindol- 5-yl...) Show SMILES OC(CC1c2ccccc2-c2cncn12)C1CCN(CC1)C(=O)Cc1ccccc1 Show InChI InChI=1S/C25H27N3O2/c29-24(15-22-20-8-4-5-9-21(20)23-16-26-17-28(22)23)19-10-12-27(13-11-19)25(30)14-18-6-2-1-3-7-18/h1-9,16-17,19,22,24,29H,10-15H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
NewLink Genetics Corporation Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin) using midazolam as substrate				J Med Chem 62: 6705-6733 (2019) Article DOI: 10.1021/acs.jmedchem.9b00662 BindingDB Entry DOI: 10.7270/Q21G0QNZ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM50516665 (CHEMBL4454031) Show SMILES C(CC1CCCCC1)C1c2ccccc2-c2cncn12 Show InChI InChI=1S/C18H22N2/c1-2-6-14(7-3-1)10-11-17-15-8-4-5-9-16(15)18-12-19-13-20(17)18/h4-5,8-9,12-14,17H,1-3,6-7,10-11H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	135	n/a	n/a	n/a	n/a	n/a	n/a
NewLink Genetics Corporation Curated by ChEMBL					Assay Description Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins b...				J Med Chem 62: 6705-6733 (2019) Article DOI: 10.1021/acs.jmedchem.9b00662 BindingDB Entry DOI: 10.7270/Q21G0QNZ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM370455 (US10233190, Example 1363 | tert-butyl 4-(1-hydroxy...) Show SMILES CC(C)(C)OC(=O)N1CCC(CC1)C(O)CC1c2ccccc2-c2cncn12 Show InChI InChI=1S/C22H29N3O3/c1-22(2,3)28-21(27)24-10-8-15(9-11-24)20(26)12-18-16-6-4-5-7-17(16)19-13-23-14-25(18)19/h4-7,13-15,18,20,26H,8-12H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
NewLink Genetics Corporation Curated by ChEMBL					Assay Description Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins b...				J Med Chem 62: 6705-6733 (2019) Article DOI: 10.1021/acs.jmedchem.9b00662 BindingDB Entry DOI: 10.7270/Q21G0QNZ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM370454 (1-cyclopentyl-2-(5H-imidazo[5,1-a]isoindol-5- yl)e...) Show SMILES OC(CC1c2ccccc2-c2cncn12)C1CCCC1 Show InChI InChI=1S/C17H20N2O/c20-17(12-5-1-2-6-12)9-15-13-7-3-4-8-14(13)16-10-18-11-19(15)16/h3-4,7-8,10-12,15,17,20H,1-2,5-6,9H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
NewLink Genetics Corporation Curated by ChEMBL					Assay Description Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins b...				J Med Chem 62: 6705-6733 (2019) Article DOI: 10.1021/acs.jmedchem.9b00662 BindingDB Entry DOI: 10.7270/Q21G0QNZ
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50126144 (CHEMBL3629569 | US10155972, Compound NewLink 1 | U...) Show SMILES OC(CC1c2ccccc2-c2cncn12)C1CCCCC1 Show InChI InChI=1S/C18H22N2O/c21-18(13-6-2-1-3-7-13)10-16-14-8-4-5-9-15(14)17-11-19-12-20(16)17/h4-5,8-9,11-13,16,18,21H,1-3,6-7,10H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	n/a
NewLink Genetics Corporation Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin) using midazolam as substrate				J Med Chem 62: 6705-6733 (2019) Article DOI: 10.1021/acs.jmedchem.9b00662 BindingDB Entry DOI: 10.7270/Q21G0QNZ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM370460 (4-(2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)- 1-...) Show SMILES OC(CC1c2c(cccc2F)-c2cncn12)C1CCC(O)CC1 |(2.62,3.33,;1.85,2,;.31,2,;-.46,.67,;-2,.51,;-2.32,-1,;-3.78,-1.48,;-4.93,-.45,;-4.61,1.06,;-3.14,1.54,;-2.74,3.02,;-.98,-1.77,;-.36,-3.18,;1.18,-3.02,;1.5,-1.51,;.16,-.74,;2.62,.67,;1.85,-.67,;2.62,-2,;4.16,-2,;4.93,-3.33,;4.93,-.67,;4.16,.67,)| Show InChI InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
NewLink Genetics Corporation Curated by ChEMBL					Assay Description Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins b...				J Med Chem 62: 6705-6733 (2019) Article DOI: 10.1021/acs.jmedchem.9b00662 BindingDB Entry DOI: 10.7270/Q21G0QNZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM370542 ((1r,4r)-4-(2-(6-fluoro-5H-imidazo[5,1- a]isoindol-...) Show SMILES OC(CC1c2c(cccc2F)-c2cncn12)[C@H]1CC[C@H](O)CC1 |r,wU:19.22,wD:16.18,(-.99,-3.03,;-.22,-1.7,;-.99,-.37,;-2.53,-.37,;-3.37,.92,;-4.85,.53,;-5.94,1.61,;-5.54,3.1,;-4.06,3.5,;-2.97,2.41,;-1.48,2.81,;-4.93,-1.01,;-5.9,-2.21,;-5.06,-3.5,;-3.58,-3.1,;-3.5,-1.56,;1.32,-1.7,;2.09,-3.03,;3.63,-3.03,;4.4,-1.7,;5.94,-1.7,;3.63,-.37,;2.09,-.37,)| Show InChI InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11-,12-,15?,17?	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
NewLink Genetics Corporation Curated by ChEMBL					Assay Description Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins b...				J Med Chem 62: 6705-6733 (2019) Article DOI: 10.1021/acs.jmedchem.9b00662 BindingDB Entry DOI: 10.7270/Q21G0QNZ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM370452 (2-(7-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1- cyc...) Show SMILES OC(CC1c2cc(Cl)ccc2-c2cncn12)C1CCCCC1 Show InChI InChI=1S/C18H21ClN2O/c19-13-6-7-14-15(8-13)16(21-11-20-10-17(14)21)9-18(22)12-4-2-1-3-5-12/h6-8,10-12,16,18,22H,1-5,9H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	n/a	n/a
NewLink Genetics Corporation Curated by ChEMBL					Assay Description Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins b...				J Med Chem 62: 6705-6733 (2019) Article DOI: 10.1021/acs.jmedchem.9b00662 BindingDB Entry DOI: 10.7270/Q21G0QNZ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM370517 (1-(4-(1-hydroxy-2-(5H-imidazo[5,1-a]isoindol- 5-yl...) Show SMILES OC(CC1c2ccccc2-c2cncn12)C1CCN(CC1)C(=O)Cc1ccncc1 Show InChI InChI=1S/C24H26N4O2/c29-23(14-21-19-3-1-2-4-20(19)22-15-26-16-28(21)22)18-7-11-27(12-8-18)24(30)13-17-5-9-25-10-6-17/h1-6,9-10,15-16,18,21,23,29H,7-8,11-14H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	230	n/a	n/a	n/a	n/a	n/a	n/a
NewLink Genetics Corporation Curated by ChEMBL					Assay Description Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins b...				J Med Chem 62: 6705-6733 (2019) Article DOI: 10.1021/acs.jmedchem.9b00662 BindingDB Entry DOI: 10.7270/Q21G0QNZ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM50516659 (CHEMBL4562289) Show SMILES [H][C@]1(CC[C@H](O)CC1)C(O)CC1c2c(cccc2F)-c2cncn12 |r,wU:1.0,wD:4.4,(10.66,-5.44,;11.44,-6.77,;12.19,-5.44,;13.73,-5.44,;14.51,-6.77,;16.04,-6.77,;13.73,-8.1,;12.2,-8.1,;9.9,-6.78,;9.13,-8.12,;9.12,-5.45,;7.58,-5.46,;6.34,-4.54,;5.08,-5.43,;3.7,-4.79,;3.54,-3.26,;4.8,-2.38,;6.2,-3.02,;7.46,-2.13,;5.55,-6.9,;5.04,-8.36,;6.29,-9.28,;7.55,-8.39,;7.09,-6.92,)| Show InChI InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11-,12+,15?,17?	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	260	n/a	n/a	n/a	n/a	n/a	n/a
NewLink Genetics Corporation Curated by ChEMBL					Assay Description Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins b...				J Med Chem 62: 6705-6733 (2019) Article DOI: 10.1021/acs.jmedchem.9b00662 BindingDB Entry DOI: 10.7270/Q21G0QNZ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM50516664 (CHEMBL4461858) Show SMILES [H][C@@]1(CC[C@@H](CC1)C(=O)OC)[C@H](O)CC1c2ccccc2-c2cncn12 |r,wU:4.7,1.0,wD:11.12,(13.12,-35.17,;13.89,-36.5,;14.66,-37.83,;16.19,-37.83,;16.96,-36.5,;16.19,-35.16,;14.64,-35.16,;18.51,-36.5,;19.27,-37.83,;19.27,-35.16,;20.82,-35.16,;12.35,-36.51,;11.58,-37.84,;11.57,-35.18,;10.03,-35.18,;8.79,-34.27,;8.65,-32.74,;7.25,-32.1,;5.99,-32.99,;6.14,-34.51,;7.53,-35.15,;7.99,-36.63,;7.5,-38.09,;8.74,-39.01,;10,-38.12,;9.53,-36.64,)| Show InChI InChI=1S/C20H24N2O3/c1-25-20(24)14-8-6-13(7-9-14)19(23)10-17-15-4-2-3-5-16(15)18-11-21-12-22(17)18/h2-5,11-14,17,19,23H,6-10H2,1H3/t13-,14-,17?,19-/m1/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	280	n/a	n/a	n/a	n/a	n/a	n/a
NewLink Genetics Corporation Curated by ChEMBL					Assay Description Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins b...				J Med Chem 62: 6705-6733 (2019) Article DOI: 10.1021/acs.jmedchem.9b00662 BindingDB Entry DOI: 10.7270/Q21G0QNZ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM50516671 (CHEMBL4579820) Show SMILES Oc1c(F)cc(Cl)cc1-c1cnc[nH]1 Show InChI InChI=1S/C9H6ClFN2O/c10-5-1-6(8-3-12-4-13-8)9(14)7(11)2-5/h1-4,14H,(H,12,13)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
NewLink Genetics Corporation Curated by ChEMBL					Assay Description Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins b...				J Med Chem 62: 6705-6733 (2019) Article DOI: 10.1021/acs.jmedchem.9b00662 BindingDB Entry DOI: 10.7270/Q21G0QNZ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM370446 (2-(5H-imidazo[5,1-a]isoindol-5-yl)-1- phenylethano...) Show SMILES OC(CC1c2ccccc2-c2cncn12)c1ccccc1 Show InChI InChI=1S/C18H16N2O/c21-18(13-6-2-1-3-7-13)10-16-14-8-4-5-9-15(14)17-11-19-12-20(16)17/h1-9,11-12,16,18,21H,10H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	330	n/a	n/a	n/a	n/a	n/a	n/a
NewLink Genetics Corporation Curated by ChEMBL					Assay Description Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins b...				J Med Chem 62: 6705-6733 (2019) Article DOI: 10.1021/acs.jmedchem.9b00662 BindingDB Entry DOI: 10.7270/Q21G0QNZ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM370568 (2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(pyridin-4- y...) Show SMILES OC(CC1c2ccccc2-c2cncn12)c1ccncc1 Show InChI InChI=1S/C17H15N3O/c21-17(12-5-7-18-8-6-12)9-15-13-3-1-2-4-14(13)16-10-19-11-20(15)16/h1-8,10-11,15,17,21H,9H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	370	n/a	n/a	n/a	n/a	n/a	n/a
NewLink Genetics Corporation Curated by ChEMBL					Assay Description Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins b...				J Med Chem 62: 6705-6733 (2019) Article DOI: 10.1021/acs.jmedchem.9b00662 BindingDB Entry DOI: 10.7270/Q21G0QNZ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM50516644 (CHEMBL4563021) Show SMILES OC(CC1c2cc(F)ccc2-c2cncn12)C1CCCCC1 Show InChI InChI=1S/C18H21FN2O/c19-13-6-7-14-15(8-13)16(21-11-20-10-17(14)21)9-18(22)12-4-2-1-3-5-12/h6-8,10-12,16,18,22H,1-5,9H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	420	n/a	n/a	n/a	n/a	n/a	n/a
NewLink Genetics Corporation Curated by ChEMBL					Assay Description Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins b...				J Med Chem 62: 6705-6733 (2019) Article DOI: 10.1021/acs.jmedchem.9b00662 BindingDB Entry DOI: 10.7270/Q21G0QNZ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM370552 ((1R,4s)-4-((S)-2-((S)-6-fluoro-5H-imidazo[5,1- a]i...) Show SMILES O[C@@H](C[C@H]1c2c(cccc2F)-c2cncn12)[C@@H]1CC[C@H](O)CC1 |r,wU:1.0,wD:3.2,16.25,19.22,(-.99,-3.03,;-.22,-1.7,;-.99,-.37,;-2.53,-.37,;-3.37,.92,;-4.85,.53,;-5.94,1.61,;-5.54,3.1,;-4.06,3.5,;-2.97,2.41,;-1.48,2.81,;-4.93,-1.01,;-5.9,-2.21,;-5.06,-3.5,;-3.58,-3.1,;-3.5,-1.56,;1.32,-1.7,;2.09,-.37,;3.63,-.37,;4.4,-1.7,;5.94,-1.7,;3.63,-3.03,;2.09,-3.03,)| Show InChI InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11-,12+,15-,17-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	440	n/a	n/a	n/a	n/a	n/a	n/a
NewLink Genetics Corporation Curated by ChEMBL					Assay Description Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins b...				J Med Chem 62: 6705-6733 (2019) Article DOI: 10.1021/acs.jmedchem.9b00662 BindingDB Entry DOI: 10.7270/Q21G0QNZ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM50516641 (CHEMBL4455007) Show SMILES Oc1ccc(Cl)cc1-c1cnc[nH]1 Show InChI InChI=1S/C9H7ClN2O/c10-6-1-2-9(13)7(3-6)8-4-11-5-12-8/h1-5,13H,(H,11,12)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	490	n/a	n/a	n/a	n/a	n/a	n/a
NewLink Genetics Corporation Curated by ChEMBL					Assay Description Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins b...				J Med Chem 62: 6705-6733 (2019) Article DOI: 10.1021/acs.jmedchem.9b00662 BindingDB Entry DOI: 10.7270/Q21G0QNZ
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM370526 (4-(1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5- yl)et...) Show SMILES OC(CC1c2ccccc2-c2cncn12)C1CCN(CC1)C(=O)Nc1ccccc1 Show InChI InChI=1S/C24H26N4O2/c29-23(14-21-19-8-4-5-9-20(19)22-15-25-16-28(21)22)17-10-12-27(13-11-17)24(30)26-18-6-2-1-3-7-18/h1-9,15-17,21,23,29H,10-14H2,(H,26,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	510	n/a	n/a	n/a	n/a	n/a	n/a
NewLink Genetics Corporation Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin) using midazolam as substrate				J Med Chem 62: 6705-6733 (2019) Article DOI: 10.1021/acs.jmedchem.9b00662 BindingDB Entry DOI: 10.7270/Q21G0QNZ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM370569 (2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(pyridin-2- y...) Show SMILES OC(CC1c2ccccc2-c2cncn12)c1ccccn1 Show InChI InChI=1S/C17H15N3O/c21-17(14-7-3-4-8-19-14)9-15-12-5-1-2-6-13(12)16-10-18-11-20(15)16/h1-8,10-11,15,17,21H,9H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	550	n/a	n/a	n/a	n/a	n/a	n/a
Bayer HealthCare Pharmaceuticals Corporation					Assay Description The IC50 values for each compound were determined by testing the activity of IDO in a mixture containing 50 mM potassium phosphate buffer at pH 6.5; ...				J Med Chem 50: 984-1000 (2007) BindingDB Entry DOI: 10.7270/Q26H4KQM
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM50138830 (CHEMBL3752659 | US10233190, Example 1415) Show SMILES O[C@H](C[C@@H]1c2ccccc2-c2cncn12)C1CCCCC1 |r| Show InChI InChI=1S/C18H22N2O/c21-18(13-6-2-1-3-7-13)10-16-14-8-4-5-9-15(14)17-11-19-12-20(16)17/h4-5,8-9,11-13,16,18,21H,1-3,6-7,10H2/t16-,18-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Similars	US Patent	n/a	n/a	550	n/a	n/a	n/a	n/a	n/a	n/a
Bayer HealthCare Pharmaceuticals Corporation					Assay Description The IC50 values for each compound were determined by testing the activity of IDO in a mixture containing 50 mM potassium phosphate buffer at pH 6.5; ...				J Med Chem 50: 984-1000 (2007) BindingDB Entry DOI: 10.7270/Q26H4KQM
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM50138829 (CHEMBL3754097 | US10233190, Example 1416) Show SMILES O[C@@H](C[C@@H]1c2ccccc2-c2cncn12)C1CCCCC1 |r| Show InChI InChI=1S/C18H22N2O/c21-18(13-6-2-1-3-7-13)10-16-14-8-4-5-9-15(14)17-11-19-12-20(16)17/h4-5,8-9,11-13,16,18,21H,1-3,6-7,10H2/t16-,18+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Similars	US Patent	n/a	n/a	550	n/a	n/a	n/a	n/a	n/a	n/a
Bayer HealthCare Pharmaceuticals Corporation					Assay Description The IC50 values for each compound were determined by testing the activity of IDO in a mixture containing 50 mM potassium phosphate buffer at pH 6.5; ...				J Med Chem 50: 984-1000 (2007) BindingDB Entry DOI: 10.7270/Q26H4KQM
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM370500 (1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5- ylide...) Show SMILES OC(C=c1c2ccccc2c2cncn12)C1CCCCC1 |w:2.1| Show InChI InChI=1S/C18H20N2O/c21-18(13-6-2-1-3-7-13)10-16-14-8-4-5-9-15(14)17-11-19-12-20(16)17/h4-5,8-13,18,21H,1-3,6-7H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	US Patent	n/a	n/a	550	n/a	n/a	n/a	n/a	n/a	n/a
Bayer HealthCare Pharmaceuticals Corporation					Assay Description The IC50 values for each compound were determined by testing the activity of IDO in a mixture containing 50 mM potassium phosphate buffer at pH 6.5; ...				J Med Chem 50: 984-1000 (2007) BindingDB Entry DOI: 10.7270/Q26H4KQM
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM370508 (1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5- yl)et...) Show SMILES O=C(Nc1ccccc1)OC(CC1c2ccccc2-c2cncn12)C1CCCCC1 Show InChI InChI=1S/C25H27N3O2/c29-25(27-19-11-5-2-6-12-19)30-24(18-9-3-1-4-10-18)15-22-20-13-7-8-14-21(20)23-16-26-17-28(22)23/h2,5-8,11-14,16-18,22,24H,1,3-4,9-10,15H2,(H,27,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	550	n/a	n/a	n/a	n/a	n/a	n/a
Bayer HealthCare Pharmaceuticals Corporation					Assay Description The IC50 values for each compound were determined by testing the activity of IDO in a mixture containing 50 mM potassium phosphate buffer at pH 6.5; ...				J Med Chem 50: 984-1000 (2007) BindingDB Entry DOI: 10.7270/Q26H4KQM
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM370509 (4-(1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5- yl...) Show SMILES OC(=O)CCC(=O)OC(CC1c2ccccc2-c2cncn12)C1CCCCC1 Show InChI InChI=1S/C22H26N2O4/c25-21(26)10-11-22(27)28-20(15-6-2-1-3-7-15)12-18-16-8-4-5-9-17(16)19-13-23-14-24(18)19/h4-5,8-9,13-15,18,20H,1-3,6-7,10-12H2,(H,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	550	n/a	n/a	n/a	n/a	n/a	n/a
Bayer HealthCare Pharmaceuticals Corporation					Assay Description The IC50 values for each compound were determined by testing the activity of IDO in a mixture containing 50 mM potassium phosphate buffer at pH 6.5; ...				J Med Chem 50: 984-1000 (2007) BindingDB Entry DOI: 10.7270/Q26H4KQM
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM370513 (4-(1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5- yl)et...) Show SMILES CS(=O)(=O)NCCNC(=O)C1CCC(CC1)C(O)CC1c2ccccc2-c2cncn12 |(7.95,-4.88,;6.86,-3.79,;7.95,-2.71,;5.77,-4.88,;5.77,-2.71,;6.17,-1.22,;5.08,-.13,;5.48,1.36,;4.39,2.45,;4.79,3.93,;2.9,2.05,;2.5,.56,;1.02,.16,;-.07,1.25,;.33,2.74,;1.81,3.14,;-1.56,.85,;-1.96,-.63,;-2.65,1.94,;-4.14,1.54,;-5.28,2.57,;-5.28,4.11,;-6.61,4.88,;-7.95,4.11,;-7.95,2.57,;-6.61,1.8,;-6.29,.3,;-6.92,-1.11,;-5.78,-2.14,;-4.44,-1.37,;-4.76,.14,)| Show InChI InChI=1S/C22H30N4O4S/c1-31(29,30)25-11-10-24-22(28)16-8-6-15(7-9-16)21(27)12-19-17-4-2-3-5-18(17)20-13-23-14-26(19)20/h2-5,13-16,19,21,25,27H,6-12H2,1H3,(H,24,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	550	n/a	n/a	n/a	n/a	n/a	n/a
Bayer HealthCare Pharmaceuticals Corporation					Assay Description The IC50 values for each compound were determined by testing the activity of IDO in a mixture containing 50 mM potassium phosphate buffer at pH 6.5; ...				J Med Chem 50: 984-1000 (2007) BindingDB Entry DOI: 10.7270/Q26H4KQM
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM370516 (4-(1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5- yl)et...) Show SMILES OC(CC1c2ccccc2-c2cncn12)C1CCC(CC1)C(O)=O |(-.46,-1.48,;-.06,.01,;-1.15,1.1,;-2.63,.7,;-4.01,1.4,;-4.4,2.89,;-5.89,3.28,;-6.98,2.19,;-6.58,.71,;-5.1,.31,;-4.4,-1.06,;-4.64,-2.58,;-3.26,-3.28,;-2.18,-2.19,;-2.88,-.82,;1.43,.41,;2.52,-.68,;4.01,-.28,;4.4,1.2,;3.32,2.29,;1.83,1.89,;5.89,1.6,;6.98,.51,;6.29,3.09,)| Show InChI InChI=1S/C19H22N2O3/c22-18(12-5-7-13(8-6-12)19(23)24)9-16-14-3-1-2-4-15(14)17-10-20-11-21(16)17/h1-4,10-13,16,18,22H,5-9H2,(H,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	550	n/a	n/a	n/a	n/a	n/a	n/a
Bayer HealthCare Pharmaceuticals Corporation					Assay Description The IC50 values for each compound were determined by testing the activity of IDO in a mixture containing 50 mM potassium phosphate buffer at pH 6.5; ...				J Med Chem 50: 984-1000 (2007) BindingDB Entry DOI: 10.7270/Q26H4KQM
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM370522 ((2S)-1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol- 5-...) Show SMILES O=C(OC(CC1c2ccccc2-c2cncn12)C1CCCCC1)[C@@H]1CCCN1 |r| Show InChI InChI=1S/C23H29N3O2/c27-23(19-11-6-12-25-19)28-22(16-7-2-1-3-8-16)13-20-17-9-4-5-10-18(17)21-14-24-15-26(20)21/h4-5,9-10,14-16,19-20,22,25H,1-3,6-8,11-13H2/t19-,20?,22?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	550	n/a	n/a	n/a	n/a	n/a	n/a
Bayer HealthCare Pharmaceuticals Corporation					Assay Description The IC50 values for each compound were determined by testing the activity of IDO in a mixture containing 50 mM potassium phosphate buffer at pH 6.5; ...				J Med Chem 50: 984-1000 (2007) BindingDB Entry DOI: 10.7270/Q26H4KQM
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM370527 ((4-fluorophenyl)(4-(1-hydroxy-2-(5H- imidazo[5,1-a...) Show SMILES OC(CC1c2ccccc2-c2cncn12)C1CCN(CC1)C(=O)c1ccc(F)cc1 Show InChI InChI=1S/C24H24FN3O2/c25-18-7-5-17(6-8-18)24(30)27-11-9-16(10-12-27)23(29)13-21-19-3-1-2-4-20(19)22-14-26-15-28(21)22/h1-8,14-16,21,23,29H,9-13H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	550	n/a	n/a	n/a	n/a	n/a	n/a
Bayer HealthCare Pharmaceuticals Corporation					Assay Description The IC50 values for each compound were determined by testing the activity of IDO in a mixture containing 50 mM potassium phosphate buffer at pH 6.5; ...				J Med Chem 50: 984-1000 (2007) BindingDB Entry DOI: 10.7270/Q26H4KQM
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM370528 ((2S)-2-amino-1-(4-(1-hydroxy-2-(5H- imidazo[5,1-a]...) Show SMILES N[C@@H](Cc1ccccc1)C(=O)N1CCC(CC1)C(O)CC1c2ccccc2-c2cncn12 |r| Show InChI InChI=1S/C26H30N4O2/c27-22(14-18-6-2-1-3-7-18)26(32)29-12-10-19(11-13-29)25(31)15-23-20-8-4-5-9-21(20)24-16-28-17-30(23)24/h1-9,16-17,19,22-23,25,31H,10-15,27H2/t22-,23?,25?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	550	n/a	n/a	n/a	n/a	n/a	n/a
Bayer HealthCare Pharmaceuticals Corporation					Assay Description The IC50 values for each compound were determined by testing the activity of IDO in a mixture containing 50 mM potassium phosphate buffer at pH 6.5; ...				J Med Chem 50: 984-1000 (2007) BindingDB Entry DOI: 10.7270/Q26H4KQM
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM370536 (US10233190, Example 1469 | tert-butyl 4-((S)-1-hyd...) Show SMILES CC(C)(C)OC(=O)N1CCC(CC1)[C@@H](O)C[C@@H]1c2ccccc2-c2cncn12 |r| Show InChI InChI=1S/C22H29N3O3/c1-22(2,3)28-21(27)24-10-8-15(9-11-24)20(26)12-18-16-6-4-5-7-17(16)19-13-23-14-25(18)19/h4-7,13-15,18,20,26H,8-12H2,1-3H3/t18-,20+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	550	n/a	n/a	n/a	n/a	n/a	n/a
Bayer HealthCare Pharmaceuticals Corporation					Assay Description The IC50 values for each compound were determined by testing the activity of IDO in a mixture containing 50 mM potassium phosphate buffer at pH 6.5; ...				J Med Chem 50: 984-1000 (2007) BindingDB Entry DOI: 10.7270/Q26H4KQM
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM370537 (US10233190, Example 1470 | tert-butyl 4-((R)-1-hyd...) Show SMILES CC(C)(C)OC(=O)N1CCC(CC1)[C@H](O)C[C@@H]1c2ccccc2-c2cncn12 |r| Show InChI InChI=1S/C22H29N3O3/c1-22(2,3)28-21(27)24-10-8-15(9-11-24)20(26)12-18-16-6-4-5-7-17(16)19-13-23-14-25(18)19/h4-7,13-15,18,20,26H,8-12H2,1-3H3/t18-,20-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	550	n/a	n/a	n/a	n/a	n/a	n/a
Bayer HealthCare Pharmaceuticals Corporation					Assay Description The IC50 values for each compound were determined by testing the activity of IDO in a mixture containing 50 mM potassium phosphate buffer at pH 6.5; ...				J Med Chem 50: 984-1000 (2007) BindingDB Entry DOI: 10.7270/Q26H4KQM
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM370541 (2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(pyridin-3- y...) Show SMILES OC(CC1c2ccccc2-c2cncn12)c1cccnc1 Show InChI InChI=1S/C17H15N3O/c21-17(12-4-3-7-18-9-12)8-15-13-5-1-2-6-14(13)16-10-19-11-20(15)16/h1-7,9-11,15,17,21H,8H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	550	n/a	n/a	n/a	n/a	n/a	n/a
Bayer HealthCare Pharmaceuticals Corporation					Assay Description The IC50 values for each compound were determined by testing the activity of IDO in a mixture containing 50 mM potassium phosphate buffer at pH 6.5; ...				J Med Chem 50: 984-1000 (2007) BindingDB Entry DOI: 10.7270/Q26H4KQM
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM370543 (4-((S)-1-hydroxy-2-((R)-5H-imidazo[5,1- a]isoindol...) Show SMILES O[C@@H](C[C@@H]1c2ccccc2-c2cncn12)C1CCN(CC1)C(=O)Nc1ccccc1 |r| Show InChI InChI=1S/C24H26N4O2/c29-23(14-21-19-8-4-5-9-20(19)22-15-25-16-28(21)22)17-10-12-27(13-11-17)24(30)26-18-6-2-1-3-7-18/h1-9,15-17,21,23,29H,10-14H2,(H,26,30)/t21-,23+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	550	n/a	n/a	n/a	n/a	n/a	n/a
Bayer HealthCare Pharmaceuticals Corporation					Assay Description The IC50 values for each compound were determined by testing the activity of IDO in a mixture containing 50 mM potassium phosphate buffer at pH 6.5; ...				J Med Chem 50: 984-1000 (2007) BindingDB Entry DOI: 10.7270/Q26H4KQM
					More data for this Ligand-Target Pair

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