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Compile Data Set for Download or QSAR

Found 32 hits from Colorado College   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM36371
PNG
(5-(1H-indol-3-ylmethyl)-3-methyl-2-thioxo-4-Imidaz...)
Show SMILES CN1C(=S)NC(Cc2c[nH]c3ccccc23)C1=O
Show InChI InChI=1S/C13H13N3OS/c1-16-12(17)11(15-13(16)18)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,14H,6H2,1H3,(H,15,18)
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1.14E+4n/an/an/an/an/an/an/an/a



Colorado College

Curated by ChEMBL


Assay Description
Inhibition of IDO1 (unknown origin)


J Med Chem 58: 8762-82 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00461
BindingDB Entry DOI: 10.7270/Q2C82C3F
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM21973
PNG
(1-Methyltryptophan, 1 | 2-amino-3-(1-methyl-1H-ind...)
Show SMILES Cn1cc(CC(N)C(O)=O)c2ccccc12
Show InChI InChI=1S/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)
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3.80E+4n/an/an/an/an/an/an/an/a



Colorado College

Curated by ChEMBL


Assay Description
Inhibition of IDO1 (unknown origin)


J Med Chem 58: 8762-82 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00461
BindingDB Entry DOI: 10.7270/Q2C82C3F
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens)
BDBM50072081
PNG
(CHEMBL3407922)
Show SMILES OC(=O)c1cc(ncn1)-c1ccc(OC2CC2)c(Cl)c1
Show InChI InChI=1S/C14H11ClN2O3/c15-10-5-8(1-4-13(10)20-9-2-3-9)11-6-12(14(18)19)17-7-16-11/h1,4-7,9H,2-3H2,(H,18,19)
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n/an/a 0.5n/an/an/an/an/an/a



Colorado College

Curated by ChEMBL


Assay Description
Inhibition of human KMO


J Med Chem 58: 8762-82 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00461
BindingDB Entry DOI: 10.7270/Q2C82C3F
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens)
BDBM50126147
PNG
(CHEMBL3629571)
Show SMILES OC(=O)C1CC1C(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C11H8Cl2O3/c12-8-2-1-5(3-9(8)13)10(14)6-4-7(6)11(15)16/h1-3,6-7H,4H2,(H,15,16)
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n/an/a 20n/an/an/an/an/an/a



Colorado College

Curated by ChEMBL


Assay Description
Inhibition of human KMO


J Med Chem 58: 8762-82 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00461
BindingDB Entry DOI: 10.7270/Q2C82C3F
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens)
BDBM50061916
PNG
(3,4-Dimethoxy-N-[4-(3-nitro-phenyl)-thiazol-2-yl]-...)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)Nc1nc(cs1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C17H15N3O6S2/c1-25-15-7-6-13(9-16(15)26-2)28(23,24)19-17-18-14(10-27-17)11-4-3-5-12(8-11)20(21)22/h3-10H,1-2H3,(H,18,19)
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n/an/a 37n/an/an/an/an/an/a



Colorado College

Curated by ChEMBL


Assay Description
Inhibition of human KMO


J Med Chem 58: 8762-82 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00461
BindingDB Entry DOI: 10.7270/Q2C82C3F
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM50126143
PNG
(EPACADOSTAT | Epacadostat | INCB-024360)
Show SMILES NS(=O)(=O)NCCNc1nonc1\C(Nc1ccc(F)c(Br)c1)=N\O
Show InChI InChI=1S/C11H13BrFN7O4S/c12-7-5-6(1-2-8(7)13)17-11(18-21)9-10(20-24-19-9)15-3-4-16-25(14,22)23/h1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23)
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n/an/a 72n/an/an/an/an/an/a



Colorado College

Curated by ChEMBL


Assay Description
Inhibition of IDO1 (unknown origin)


J Med Chem 58: 8762-82 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00461
BindingDB Entry DOI: 10.7270/Q2C82C3F
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD10 or PARP10)


(Saccharomyces cerevisiae (strain ATCC 204508 / S28...)
BDBM50126147
PNG
(CHEMBL3629571)
Show SMILES OC(=O)C1CC1C(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C11H8Cl2O3/c12-8-2-1-5(3-9(8)13)10(14)6-4-7(6)11(15)16/h1-3,6-7H,4H2,(H,15,16)
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n/an/a 74n/an/an/an/an/an/a



Colorado College

Curated by ChEMBL


Assay Description
Inhibition of yeast KMO


J Med Chem 58: 8762-82 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00461
BindingDB Entry DOI: 10.7270/Q2C82C3F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tryptophan 2,3-dioxygenase


(Homo sapiens)
BDBM50289137
PNG
(6-Fluoro-3-((E)-2-pyridin-3-yl-vinyl)-1H-indole | ...)
Show SMILES Fc1ccc2c(\C=C\c3cccnc3)c[nH]c2c1
Show InChI InChI=1S/C15H11FN2/c16-13-5-6-14-12(10-18-15(14)8-13)4-3-11-2-1-7-17-9-11/h1-10,18H/b4-3+
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n/an/a 280n/an/an/an/an/an/a



Colorado College

Curated by ChEMBL


Assay Description
Inhibition of human TDO


J Med Chem 58: 8762-82 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00461
BindingDB Entry DOI: 10.7270/Q2C82C3F
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens)
BDBM50350248
PNG
(CHEMBL1812545)
Show SMILES Fc1ccc2c(C=Cc3nnn[nH]3)c[nH]c2c1
Show InChI InChI=1S/C11H8FN5/c12-8-2-3-9-7(6-13-10(9)5-8)1-4-11-14-16-17-15-11/h1-6,13H,(H,14,15,16,17)
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n/an/a 620n/an/an/an/an/an/a



Colorado College

Curated by ChEMBL


Assay Description
Inhibition of human TDO


J Med Chem 58: 8762-82 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00461
BindingDB Entry DOI: 10.7270/Q2C82C3F
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens)
BDBM50061907
PNG
((+/-)-2-Amino-4-(3-nitro-phenyl)-4-oxo-butyric aci...)
Show SMILES NC(CC(=O)c1cccc(c1)[N+]([O-])=O)C(O)=O
Show InChI InChI=1S/C10H10N2O5/c11-8(10(14)15)5-9(13)6-2-1-3-7(4-6)12(16)17/h1-4,8H,5,11H2,(H,14,15)
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n/an/a 900n/an/an/an/an/an/a



Colorado College

Curated by ChEMBL


Assay Description
Inhibition of human KMO


J Med Chem 58: 8762-82 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00461
BindingDB Entry DOI: 10.7270/Q2C82C3F
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens)
BDBM50126145
PNG
(CHEMBL3629570)
Show SMILES O=C(CC1c2ccccc2-c2cncn12)C1CCCCC1
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/h4-5,8-9,11-13,16H,1-3,6-7,10H2
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n/an/a<1.00E+3n/an/an/an/an/an/a



Colorado College

Curated by ChEMBL


Assay Description
Inhibition of TDO (unknown origin)


J Med Chem 58: 8762-82 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00461
BindingDB Entry DOI: 10.7270/Q2C82C3F
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens)
BDBM50126144
PNG
(CHEMBL3629569)
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
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n/an/a<1.00E+3n/an/an/an/an/an/a



Colorado College

Curated by ChEMBL


Assay Description
Inhibition of TDO (unknown origin)


J Med Chem 58: 8762-82 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00461
BindingDB Entry DOI: 10.7270/Q2C82C3F
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM50126145
PNG
(CHEMBL3629570)
Show SMILES O=C(CC1c2ccccc2-c2cncn12)C1CCCCC1
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/h4-5,8-9,11-13,16H,1-3,6-7,10H2
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n/an/a<1.00E+3n/an/an/an/an/an/a



Colorado College

Curated by ChEMBL


Assay Description
Inhibition of human IDO1


J Med Chem 58: 8762-82 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00461
BindingDB Entry DOI: 10.7270/Q2C82C3F
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM50126144
PNG
(CHEMBL3629569)
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
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n/an/a<1.00E+3n/an/an/an/an/an/a



Colorado College

Curated by ChEMBL


Assay Description
Inhibition of human IDO1


J Med Chem 58: 8762-82 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00461
BindingDB Entry DOI: 10.7270/Q2C82C3F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kynurenine/alpha-aminoadipate aminotransferase


(Rattus norvegicus)
BDBM50324539
PNG
((S)-(-)-9-(4-aminopiperazin-1-yl)-8-fluoro-3-methy...)
Show SMILES C[C@H]1COc2c(N3CCN(N)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O
Show InChI InChI=1S/C17H19FN4O4/c1-9-8-26-16-13-10(15(23)11(17(24)25)7-22(9)13)6-12(18)14(16)20-2-4-21(19)5-3-20/h6-7,9H,2-5,8,19H2,1H3,(H,24,25)/t9-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Colorado College

Curated by ChEMBL


Assay Description
Inhibition of rat KAT-2


J Med Chem 58: 8762-82 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00461
BindingDB Entry DOI: 10.7270/Q2C82C3F
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Mus musculus)
BDBM50289137
PNG
(6-Fluoro-3-((E)-2-pyridin-3-yl-vinyl)-1H-indole | ...)
Show SMILES Fc1ccc2c(\C=C\c3cccnc3)c[nH]c2c1
Show InChI InChI=1S/C15H11FN2/c16-13-5-6-14-12(10-18-15(14)8-13)4-3-11-2-1-7-17-9-11/h1-10,18H/b4-3+
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n/an/a 1.46E+3n/an/an/an/an/an/a



Colorado College

Curated by ChEMBL


Assay Description
Inhibition of mouse TDO


J Med Chem 58: 8762-82 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00461
BindingDB Entry DOI: 10.7270/Q2C82C3F
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Mus musculus)
BDBM50350248
PNG
(CHEMBL1812545)
Show SMILES Fc1ccc2c(C=Cc3nnn[nH]3)c[nH]c2c1
Show InChI InChI=1S/C11H8FN5/c12-8-2-3-9-7(6-13-10(9)5-8)1-4-11-14-16-17-15-11/h1-6,13H,(H,14,15,16,17)
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n/an/a 1.96E+3n/an/an/an/an/an/a



Colorado College

Curated by ChEMBL


Assay Description
Inhibition of mouse TDO


J Med Chem 58: 8762-82 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00461
BindingDB Entry DOI: 10.7270/Q2C82C3F
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM50030791
PNG
(CHEMBL3342402)
Show SMILES Cc1ccc(cc1)-c1csc2nnc(SCC(=O)Nc3ccc4OCOc4c3)n12
Show InChI InChI=1S/C20H16N4O3S2/c1-12-2-4-13(5-3-12)15-9-28-19-22-23-20(24(15)19)29-10-18(25)21-14-6-7-16-17(8-14)27-11-26-16/h2-9H,10-11H2,1H3,(H,21,25)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Colorado College

Curated by ChEMBL


Assay Description
Inhibition of human IDO1


J Med Chem 58: 8762-82 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00461
BindingDB Entry DOI: 10.7270/Q2C82C3F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM24663
PNG
(2-(1H-imidazol-4-yl)phenol | 2-(1H-imidazol-4-yl)p...)
Show SMILES Oc1ccccc1-c1c[nH]cn1
Show InChI InChI=1S/C9H8N2O/c12-9-4-2-1-3-7(9)8-5-10-6-11-8/h1-6,12H,(H,10,11)
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n/an/a 4.80E+3n/an/an/an/an/an/a



Colorado College

Curated by ChEMBL


Assay Description
Inhibition of IDO1 (unknown origin)


J Med Chem 58: 8762-82 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00461
BindingDB Entry DOI: 10.7270/Q2C82C3F
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM24664
PNG
(2-(1H-imidazol-4-yl)benzene-1,3-diol | 2-(1H-imida...)
Show SMILES Oc1cccc(O)c1-c1c[nH]cn1
Show InChI InChI=1S/C9H8N2O2/c12-7-2-1-3-8(13)9(7)6-4-10-5-11-6/h1-5,12-13H,(H,10,11)
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n/an/a 5.30E+3n/an/an/an/an/an/a



Colorado College

Curated by ChEMBL


Assay Description
Inhibition of IDO1 (unknown origin)


J Med Chem 58: 8762-82 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00461
BindingDB Entry DOI: 10.7270/Q2C82C3F
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM24665
PNG
(3-(1H-imidazol-4-yl)benzene-1-thiol | 3-(1H-imidaz...)
Show SMILES Sc1cccc(c1)-c1c[nH]cn1
Show InChI InChI=1S/C9H8N2S/c12-8-3-1-2-7(4-8)9-5-10-6-11-9/h1-6,12H,(H,10,11)
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n/an/a 7.60E+3n/an/an/an/an/an/a



Colorado College

Curated by ChEMBL


Assay Description
Inhibition of IDO1 (unknown origin)


J Med Chem 58: 8762-82 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00461
BindingDB Entry DOI: 10.7270/Q2C82C3F
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM24666
PNG
(4-(1H-imidazol-4-yl)benzene-1-thiol | 4-(1H-imidaz...)
Show SMILES Sc1ccc(cc1)-c1c[nH]cn1
Show InChI InChI=1S/C9H8N2S/c12-8-3-1-7(2-4-8)9-5-10-6-11-9/h1-6,12H,(H,10,11)
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n/an/a 7.70E+3n/an/an/an/an/an/a



Colorado College

Curated by ChEMBL


Assay Description
Inhibition of IDO1 (unknown origin)


J Med Chem 58: 8762-82 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00461
BindingDB Entry DOI: 10.7270/Q2C82C3F
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kynurenine/alpha-aminoadipate aminotransferase


(Rattus norvegicus)
BDBM50126149
PNG
(CHEMBL3629573)
Show SMILES O=C1NC(=O)\C(S1)=C\c1cccc(c1)-c1ccc2CCN3c2c1CCC3=O
Show InChI InChI=1S/C21H16N2O3S/c24-18-7-6-16-15(5-4-13-8-9-23(18)19(13)16)14-3-1-2-12(10-14)11-17-20(25)22-21(26)27-17/h1-5,10-11H,6-9H2,(H,22,25,26)/b17-11-
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n/an/a 1.34E+4n/an/an/an/an/an/a



Colorado College

Curated by ChEMBL


Assay Description
Inhibition of rat KAT-2


J Med Chem 58: 8762-82 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00461
BindingDB Entry DOI: 10.7270/Q2C82C3F
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM24667
PNG
(2-(1H-imidazol-4-yl)benzene-1-thiol | 2-(1H-imidaz...)
Show SMILES Sc1ccccc1-c1c[nH]cn1
Show InChI InChI=1S/C9H8N2S/c12-9-4-2-1-3-7(9)8-5-10-6-11-8/h1-6,12H,(H,10,11)
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n/an/a 2.50E+4n/an/an/an/an/an/a



Colorado College

Curated by ChEMBL


Assay Description
Inhibition of IDO1 (unknown origin)


J Med Chem 58: 8762-82 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00461
BindingDB Entry DOI: 10.7270/Q2C82C3F
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM50126142
PNG
(4-Phenylimidazole | CHEMBL14145)
Show SMILES c1ncc([nH]1)-c1ccccc1
Show InChI InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H,(H,10,11)
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n/an/a 4.80E+4n/an/an/an/an/an/a



Colorado College

Curated by ChEMBL


Assay Description
Inhibition of IDO1 (unknown origin)


J Med Chem 58: 8762-82 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00461
BindingDB Entry DOI: 10.7270/Q2C82C3F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tryptophan 2,3-dioxygenase


(Homo sapiens)
BDBM50030791
PNG
(CHEMBL3342402)
Show SMILES Cc1ccc(cc1)-c1csc2nnc(SCC(=O)Nc3ccc4OCOc4c3)n12
Show InChI InChI=1S/C20H16N4O3S2/c1-12-2-4-13(5-3-12)15-9-28-19-22-23-20(24(15)19)29-10-18(25)21-14-6-7-16-17(8-14)27-11-26-16/h2-9H,10-11H2,1H3,(H,21,25)
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n/an/a>6.25E+4n/an/an/an/an/an/a



Colorado College

Curated by ChEMBL


Assay Description
Inhibition of TDO (unknown origin)


J Med Chem 58: 8762-82 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00461
BindingDB Entry DOI: 10.7270/Q2C82C3F
More data for this
Ligand-Target Pair
Kynurenine/alpha-aminoadipate aminotransferase


(Rattus norvegicus)
BDBM50126148
PNG
(CHEMBL3629572)
Show SMILES CCS(=O)(=O)c1ccc(cc1)C(=O)C[C@H](N)C(O)=O
Show InChI InChI=1S/C12H15NO5S/c1-2-19(17,18)9-5-3-8(4-6-9)11(14)7-10(13)12(15)16/h3-6,10H,2,7,13H2,1H3,(H,15,16)/t10-/m0/s1
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n/an/a 7.10E+4n/an/an/an/an/an/a



Colorado College

Curated by ChEMBL


Assay Description
Inhibition of rat KAT-2


J Med Chem 58: 8762-82 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00461
BindingDB Entry DOI: 10.7270/Q2C82C3F
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Mus musculus)
BDBM50289137
PNG
(6-Fluoro-3-((E)-2-pyridin-3-yl-vinyl)-1H-indole | ...)
Show SMILES Fc1ccc2c(\C=C\c3cccnc3)c[nH]c2c1
Show InChI InChI=1S/C15H11FN2/c16-13-5-6-14-12(10-18-15(14)8-13)4-3-11-2-1-7-17-9-11/h1-10,18H/b4-3+
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n/an/a>8.00E+4n/an/an/an/an/an/a



Colorado College

Curated by ChEMBL


Assay Description
Inhibition of mouse IDO1


J Med Chem 58: 8762-82 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00461
BindingDB Entry DOI: 10.7270/Q2C82C3F
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 2


(Homo sapiens)
BDBM50030791
PNG
(CHEMBL3342402)
Show SMILES Cc1ccc(cc1)-c1csc2nnc(SCC(=O)Nc3ccc4OCOc4c3)n12
Show InChI InChI=1S/C20H16N4O3S2/c1-12-2-4-13(5-3-12)15-9-28-19-22-23-20(24(15)19)29-10-18(25)21-14-6-7-16-17(8-14)27-11-26-16/h2-9H,10-11H2,1H3,(H,21,25)
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n/an/a>2.50E+5n/an/an/an/an/an/a



Colorado College

Curated by ChEMBL


Assay Description
Inhibition of human IDO2


J Med Chem 58: 8762-82 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00461
BindingDB Entry DOI: 10.7270/Q2C82C3F
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM24674
PNG
(3-(1H-imidazol-4-yl)phenol | 3-(1H-imidazol-4-yl)p...)
Show SMILES Oc1cccc(c1)-c1c[nH]cn1
Show InChI InChI=1S/C9H8N2O/c12-8-3-1-2-7(4-8)9-5-10-6-11-9/h1-6,12H,(H,10,11)
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n/an/a 3.65E+5n/an/an/an/an/an/a



Colorado College

Curated by ChEMBL


Assay Description
Inhibition of IDO1 (unknown origin)


J Med Chem 58: 8762-82 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00461
BindingDB Entry DOI: 10.7270/Q2C82C3F
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Indoleamine 2,3-dioxygenase 1


(Mus musculus)
BDBM50350248
PNG
(CHEMBL1812545)
Show SMILES Fc1ccc2c(C=Cc3nnn[nH]3)c[nH]c2c1
Show InChI InChI=1S/C11H8FN5/c12-8-2-3-9-7(6-13-10(9)5-8)1-4-11-14-16-17-15-11/h1-6,13H,(H,14,15,16,17)
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n/an/a>4.00E+5n/an/an/an/an/an/a



Colorado College

Curated by ChEMBL


Assay Description
Inhibition of mouse IDO1


J Med Chem 58: 8762-82 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00461
BindingDB Entry DOI: 10.7270/Q2C82C3F
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM24677
PNG
(4-(1H-imidazol-4-yl)phenol | 4-(1H-imidazol-4-yl)p...)
Show SMILES Oc1ccc(cc1)-c1c[nH]cn1
Show InChI InChI=1S/C9H8N2O/c12-8-3-1-7(2-4-8)9-5-10-6-11-9/h1-6,12H,(H,10,11)
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n/an/a 1.20E+6n/an/an/an/an/an/a



Colorado College

Curated by ChEMBL


Assay Description
Inhibition of IDO1 (unknown origin)


J Med Chem 58: 8762-82 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00461
BindingDB Entry DOI: 10.7270/Q2C82C3F
More data for this
Ligand-Target Pair
3D
3D Structure (docked)