Compile Data Set for Download or QSAR

Found 740 hits with Last Name = 'jaipuri' and Initial = 'fa'   

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
Tryptophan 2,3-dioxygenase (Homo sapiens (Human))	BDBM370419 (2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol | US1023...) Show SMILES OCCC1c2ccccc2-c2cncn12 Show InChI InChI=1S/C12H12N2O/c15-6-5-11-9-3-1-2-4-10(9)12-7-13-8-14(11)12/h1-4,7-8,11,15H,5-6H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of recombinant human TDO using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins...				ACS Med Chem Lett 11: 541-549 (2020) Article DOI: 10.1021/acsmedchemlett.0c00004 BindingDB Entry DOI: 10.7270/Q2RR22JS
					More data for this Ligand-Target Pair
Tryptophan 2,3-dioxygenase (Homo sapiens (Human))	BDBM50511732 (CHEMBL4434743) Show SMILES OCCn1c2ccccc2c2cncn12 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of recombinant human TDO using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins...				ACS Med Chem Lett 11: 541-549 (2020) Article DOI: 10.1021/acsmedchemlett.0c00004 BindingDB Entry DOI: 10.7270/Q2RR22JS
					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
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)
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
Tryptophan 2,3-dioxygenase (Homo sapiens (Human))	BDBM50511733 (CHEMBL4443553) Show SMILES OCCC1c2cncn2-c2ccccc12 Show InChI InChI=1S/C12H12N2O/c15-6-5-10-9-3-1-2-4-11(9)14-8-13-7-12(10)14/h1-4,7-8,10,15H,5-6H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank 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
Genentech Curated by ChEMBL					Assay Description Inhibition of recombinant human TDO using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins...				ACS Med Chem Lett 11: 541-549 (2020) Article DOI: 10.1021/acsmedchemlett.0c00004 BindingDB Entry DOI: 10.7270/Q2RR22JS
					More data for this Ligand-Target Pair
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
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50511717 (CHEMBL4437257) Show SMILES [H][C@@]1(c2ccccc2-c2cncn12)[C@]1([H])CCc2cnccc2[C@H]1O |r| Show InChI InChI=1S/C19H17N3O/c23-19-13-7-8-20-9-12(13)5-6-16(19)18-15-4-2-1-3-14(15)17-10-21-11-22(17)18/h1-4,7-11,16,18-19,23H,5-6H2/t16-,18+,19+/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	<100	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				ACS Med Chem Lett 11: 541-549 (2020) Article DOI: 10.1021/acsmedchemlett.0c00004 BindingDB Entry DOI: 10.7270/Q2RR22JS
					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))	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	450	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of IDO1 (unknown origin)				ACS Med Chem Lett 11: 541-549 (2020) Article DOI: 10.1021/acsmedchemlett.0c00004 BindingDB Entry DOI: 10.7270/Q2RR22JS
					More data for this Ligand-Target Pair				3D Structure (crystal)
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
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50511719 (CHEMBL4548068) Show SMILES [H][C@@]1(c2ccccc2-c2cncn12)[C@]1([H])CCOC[C@H]1O |r| Show InChI InChI=1S/C15H16N2O2/c18-14-8-19-6-5-12(14)15-11-4-2-1-3-10(11)13-7-16-9-17(13)15/h1-4,7,9,12,14-15,18H,5-6,8H2/t12-,14-,15-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	600	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				ACS Med Chem Lett 11: 541-549 (2020) Article DOI: 10.1021/acsmedchemlett.0c00004 BindingDB Entry DOI: 10.7270/Q2RR22JS
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM370467 (4-(2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)- 1-...) Show SMILES OC(CC1c2c(cccc2F)-c2cncn12)C1CCC(=O)CC1 Show InChI InChI=1S/C18H19FN2O2/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/h1-3,9-11,15,17,23H,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	600	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))	BDBM370424 (2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1- cyc...) Show SMILES OC(CC1c2c(cccc2Cl)-c2cncn12)C1CCCCC1 Show InChI InChI=1S/C18H21ClN2O/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	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	610	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))	BDBM50516645 (CHEMBL4576216) Show SMILES Cc1ccc(O)c(c1)-c1cnc[nH]1 Show InChI InChI=1S/C10H10N2O/c1-7-2-3-10(13)8(4-7)9-5-11-6-12-9/h2-6,13H,1H3,(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	640	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))	BDBM50511715 (CHEMBL4540245) Show SMILES [H][C@@]1(c2ccccc2-c2cncn12)[C@]1([H])COCC[C@H]1O |r| Show InChI InChI=1S/C15H16N2O2/c18-14-5-6-19-8-12(14)15-11-4-2-1-3-10(11)13-7-16-9-17(13)15/h1-4,7,9,12,14-15,18H,5-6,8H2/t12-,14-,15-/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	650	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				ACS Med Chem Lett 11: 541-549 (2020) Article DOI: 10.1021/acsmedchemlett.0c00004 BindingDB Entry DOI: 10.7270/Q2RR22JS
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM370506 (US10233190, Example 1425 | cyclohexyl(4-(1-hydroxy...) Show SMILES OC(CC1c2ccccc2-c2cncn12)C1CCN(CC1)C(=O)C1CCCCC1 Show InChI InChI=1S/C24H31N3O2/c28-23(14-21-19-8-4-5-9-20(19)22-15-25-16-27(21)22)17-10-12-26(13-11-17)24(29)18-6-2-1-3-7-18/h4-5,8-9,15-18,21,23,28H,1-3,6-7,10-14H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	670	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))	BDBM370504 (1-(4-(1-hydroxy-2-(5H-imidazo[5,1-a]isoindol- 5-yl...) Show SMILES OC(CC1c2ccccc2-c2cncn12)C1CCN(CC1)C(=O)Cc1cncnc1 Show InChI InChI=1S/C23H25N5O2/c29-22(10-20-18-3-1-2-4-19(18)21-13-26-15-28(20)21)17-5-7-27(8-6-17)23(30)9-16-11-24-14-25-12-16/h1-4,11-15,17,20,22,29H,5-10H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	700	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))	BDBM370506 (US10233190, Example 1425 | cyclohexyl(4-(1-hydroxy...) Show SMILES OC(CC1c2ccccc2-c2cncn12)C1CCN(CC1)C(=O)C1CCCCC1 Show InChI InChI=1S/C24H31N3O2/c28-23(14-21-19-8-4-5-9-20(19)22-15-25-16-27(21)22)17-10-12-26(13-11-17)24(29)18-6-2-1-3-7-18/h4-5,8-9,15-18,21,23,28H,1-3,6-7,10-14H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	700	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))	BDBM50516646 (CHEMBL4445081) Show SMILES Oc1ccc(Br)cc1-c1cnc[nH]1 Show InChI InChI=1S/C9H7BrN2O/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	760	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))	BDBM370451 (2-(5H-imidazo[5,1-a]isoindol-5-yl)-1- (tetrahydro-...) Show SMILES OC(CC1c2ccccc2-c2cncn12)C1CCOCC1 Show InChI InChI=1S/C17H20N2O2/c20-17(12-5-7-21-8-6-12)9-15-13-3-1-2-4-14(13)16-10-18-11-19(15)16/h1-4,10-12,15,17,20H,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	790	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

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