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Compile Data Set for Download or QSAR

Found 327 hits from Bryn Mawr 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))
BDBM50146461
PNG
(CHEMBL3765807)
Show SMILES Cl.NOCc1cccc(Cl)c1
Show InChI InChI=1S/C7H8ClNO.ClH/c8-7-3-1-2-6(4-7)5-10-9;/h1-4H,5,9H2;1H
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UniChem
Article
PubMed
154n/an/an/an/an/an/an/an/a



Bryn Mawr College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by Michaelis-Menton...


Eur J Med Chem 108: 564-76 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.028
BindingDB Entry DOI: 10.7270/Q26Q203T
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM50146460
PNG
(CHEMBL3763688)
Show SMILES Cl.NOCc1ccc(I)cc1
Show InChI InChI=1S/C7H8INO.ClH/c8-7-3-1-6(2-4-7)5-10-9;/h1-4H,5,9H2;1H
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PubMed
164n/an/an/an/an/an/an/an/a



Bryn Mawr College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by Michaelis-Menton...


Eur J Med Chem 108: 564-76 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.028
BindingDB Entry DOI: 10.7270/Q26Q203T
More data for this
Ligand-Target Pair
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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4.80E+3 -7.54 7.70E+3n/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 51: 4968-77 (2008)


Article DOI: 10.1021/jm800512z
BindingDB Entry DOI: 10.7270/Q2154FB1
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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5.30E+3 -7.48 7.60E+3n/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 51: 4968-77 (2008)


Article DOI: 10.1021/jm800512z
BindingDB Entry DOI: 10.7270/Q2154FB1
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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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8.90E+3 -7.16 4.80E+3n/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 51: 4968-77 (2008)


Article DOI: 10.1021/jm800512z
BindingDB Entry DOI: 10.7270/Q2154FB1
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM24828
PNG
(Brassinin derivative, 16 | N-[2-(1H-indol-3-yl)eth...)
Show SMILES S=C(NCCc1c[nH]c2ccccc12)SCc1ccc2ccccc2c1
Show InChI InChI=1S/C22H20N2S2/c25-22(23-12-11-19-14-24-21-8-4-3-7-20(19)21)26-15-16-9-10-17-5-1-2-6-18(17)13-16/h1-10,13-14,24H,11-12,15H2,(H,23,25)
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1.16E+4 -7.00n/an/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 49: 684-92 (2006)


Article DOI: 10.1021/jm0508888
BindingDB Entry DOI: 10.7270/Q2QR4VDZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM24825
PNG
((benzylsulfanyl)-N-(1H-indol-3-ylmethyl)carbothioa...)
Show SMILES S=C(NCc1c[nH]c2ccccc12)SCc1ccccc1
Show InChI InChI=1S/C17H16N2S2/c20-17(21-12-13-6-2-1-3-7-13)19-11-14-10-18-16-9-5-4-8-15(14)16/h1-10,18H,11-12H2,(H,19,20)
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PubMed
1.32E+4 -6.92n/an/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 49: 684-92 (2006)


Article DOI: 10.1021/jm0508888
BindingDB Entry DOI: 10.7270/Q2QR4VDZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM24827
PNG
((benzylsulfanyl)-N-[2-(1H-indol-3-yl)ethyl]carboth...)
Show SMILES S=C(NCCc1c[nH]c2ccccc12)SCc1ccccc1
Show InChI InChI=1S/C18H18N2S2/c21-18(22-13-14-6-2-1-3-7-14)19-11-10-15-12-20-17-9-5-4-8-16(15)17/h1-9,12,20H,10-11,13H2,(H,19,21)
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1.72E+4 -6.76n/an/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 49: 684-92 (2006)


Article DOI: 10.1021/jm0508888
BindingDB Entry DOI: 10.7270/Q2QR4VDZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM24830
PNG
(Brassinin derivative, 18 | N-[2-(1H-indol-3-yl)eth...)
Show SMILES S=C(NCCc1c[nH]c2ccccc12)SCc1ccncc1
Show InChI InChI=1S/C17H17N3S2/c21-17(22-12-13-5-8-18-9-6-13)19-10-7-14-11-20-16-4-2-1-3-15(14)16/h1-6,8-9,11,20H,7,10,12H2,(H,19,21)
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2.05E+4 -6.65n/an/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 49: 684-92 (2006)


Article DOI: 10.1021/jm0508888
BindingDB Entry DOI: 10.7270/Q2QR4VDZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM24829
PNG
(Brassinin derivative, 17 | N-[2-(1H-indol-3-yl)eth...)
Show SMILES S=C(NCCc1c[nH]c2ccccc12)SCc1cccnc1
Show InChI InChI=1S/C17H17N3S2/c21-17(22-12-13-4-3-8-18-10-13)19-9-7-14-11-20-16-6-2-1-5-15(14)16/h1-6,8,10-11,20H,7,9,12H2,(H,19,21)
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2.84E+4 -6.45n/an/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 49: 684-92 (2006)


Article DOI: 10.1021/jm0508888
BindingDB Entry DOI: 10.7270/Q2QR4VDZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM24816
PNG
(Brassinin derivative, 4 | N-[3-(1H-indol-3-yl)prop...)
Show SMILES CSC(=S)NCCCc1c[nH]c2ccccc12
Show InChI InChI=1S/C13H16N2S2/c1-17-13(16)14-8-4-5-10-9-15-12-7-3-2-6-11(10)12/h2-3,6-7,9,15H,4-5,8H2,1H3,(H,14,16)
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3.40E+4 -6.34n/an/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 49: 684-92 (2006)


Article DOI: 10.1021/jm0508888
BindingDB Entry DOI: 10.7270/Q2QR4VDZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM24824
PNG
(Brassinin derivative, 12 | N-(1H-indol-3-ylmethyl)...)
Show SMILES C=CCSC(=S)NCc1c[nH]c2ccccc12
Show InChI InChI=1S/C13H14N2S2/c1-2-7-17-13(16)15-9-10-8-14-12-6-4-3-5-11(10)12/h2-6,8,14H,1,7,9H2,(H,15,16)
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3.70E+4 -6.29n/an/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 49: 684-92 (2006)


Article DOI: 10.1021/jm0508888
BindingDB Entry DOI: 10.7270/Q2QR4VDZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM24815
PNG
(Brassinin derivative, 3 | N-[2-(1-benzothiophen-3-...)
Show SMILES CSC(=S)NCCc1csc2ccccc12
Show InChI InChI=1S/C12H13NS3/c1-15-12(14)13-7-6-9-8-16-11-5-3-2-4-10(9)11/h2-5,8H,6-7H2,1H3,(H,13,14)
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4.10E+4 -6.22n/an/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 49: 684-92 (2006)


Article DOI: 10.1021/jm0508888
BindingDB Entry DOI: 10.7270/Q2QR4VDZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM24817
PNG
(Brassinin derivative, 5 | N-(2,3-dihydro-1H-inden-...)
Show SMILES CSC(=S)NC1Cc2ccccc2C1
Show InChI InChI=1S/C11H13NS2/c1-14-11(13)12-10-6-8-4-2-3-5-9(8)7-10/h2-5,10H,6-7H2,1H3,(H,12,13)
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4.21E+4 -6.21n/an/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 49: 684-92 (2006)


Article DOI: 10.1021/jm0508888
BindingDB Entry DOI: 10.7270/Q2QR4VDZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM24819
PNG
((methylsulfanyl)-N-(naphthalen-2-ylmethyl)carbothi...)
Show SMILES CSC(=S)NCc1ccc2ccccc2c1
Show InChI InChI=1S/C13H13NS2/c1-16-13(15)14-9-10-6-7-11-4-2-3-5-12(11)8-10/h2-8H,9H2,1H3,(H,14,15)
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4.76E+4 -6.13n/an/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 49: 684-92 (2006)


Article DOI: 10.1021/jm0508888
BindingDB Entry DOI: 10.7270/Q2QR4VDZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM24821
PNG
((methylsulfanyl)-N-(2-phenylethyl)carbothioamide |...)
Show SMILES CSC(=S)NCCc1ccccc1
Show InChI InChI=1S/C10H13NS2/c1-13-10(12)11-8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,11,12)
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6.24E+4 -5.96n/an/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 49: 684-92 (2006)


Article DOI: 10.1021/jm0508888
BindingDB Entry DOI: 10.7270/Q2QR4VDZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM24820
PNG
(Brassinin derivative, 8 | N-benzyl(methylsulfanyl)...)
Show SMILES CSC(=S)NCc1ccccc1
Show InChI InChI=1S/C9H11NS2/c1-12-9(11)10-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,10,11)
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7.24E+4 -5.87n/an/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 49: 684-92 (2006)


Article DOI: 10.1021/jm0508888
BindingDB Entry DOI: 10.7270/Q2QR4VDZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM24814
PNG
(Brassinin derivative, 2 | N-[2-(1H-indol-3-yl)ethy...)
Show SMILES CSC(=S)NCCc1c[nH]c2ccccc12
Show InChI InChI=1S/C12H14N2S2/c1-16-12(15)13-7-6-9-8-14-11-5-3-2-4-10(9)11/h2-5,8,14H,6-7H2,1H3,(H,13,15)
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8.25E+4 -5.79n/an/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 49: 684-92 (2006)


Article DOI: 10.1021/jm0508888
BindingDB Entry DOI: 10.7270/Q2QR4VDZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM24813
PNG
(Brassinin, 1 | N-(1H-indol-3-ylmethyl)(methylsulfa...)
Show SMILES CSC(=S)NCc1c[nH]c2ccccc12
Show InChI InChI=1S/C11H12N2S2/c1-15-11(14)13-7-8-6-12-10-5-3-2-4-9(8)10/h2-6,12H,7H2,1H3,(H,13,14)
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9.77E+4 -5.69n/an/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 49: 684-92 (2006)


Article DOI: 10.1021/jm0508888
BindingDB Entry DOI: 10.7270/Q2QR4VDZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM24822
PNG
(Brassinin derivative, 10 | N-[2-(4-fluorophenyl)et...)
Show SMILES CSC(=S)NCCc1ccc(F)cc1
Show InChI InChI=1S/C10H12FNS2/c1-14-10(13)12-7-6-8-2-4-9(11)5-3-8/h2-5H,6-7H2,1H3,(H,12,13)
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1.49E+5 -5.43n/an/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 49: 684-92 (2006)


Article DOI: 10.1021/jm0508888
BindingDB Entry DOI: 10.7270/Q2QR4VDZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM24818
PNG
(Brassinin derivative, 6 | N-(adamantan-2-yl)(methy...)
Show SMILES CSC(=S)NC1C2CC3CC(C2)CC1C3
Show InChI InChI=1S/C12H19NS2/c1-15-12(14)13-11-9-3-7-2-8(5-9)6-10(11)4-7/h7-11H,2-6H2,1H3,(H,13,14)
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1.80E+5 -5.31n/an/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 49: 684-92 (2006)


Article DOI: 10.1021/jm0508888
BindingDB Entry DOI: 10.7270/Q2QR4VDZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM24834
PNG
(N-(1H-indol-3-ylmethyl)propanethioamide | thioamid...)
Show SMILES CCC(=S)NCc1c[nH]c2ccccc12
Show InChI InChI=1S/C12H14N2S/c1-2-12(15)14-8-9-7-13-11-6-4-3-5-10(9)11/h3-7,13H,2,8H2,1H3,(H,14,15)
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2.02E+5 -5.24n/an/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 49: 684-92 (2006)


Article DOI: 10.1021/jm0508888
BindingDB Entry DOI: 10.7270/Q2QR4VDZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM24836
PNG
(4-(1H-indol-3-ylmethyl)-2-methyl-1,3-thiazole | th...)
Show SMILES Cc1nc(Cc2c[nH]c3ccccc23)cs1
Show InChI InChI=1S/C13H12N2S/c1-9-15-11(8-16-9)6-10-7-14-13-5-3-2-4-12(10)13/h2-5,7-8,14H,6H2,1H3
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3.29E+5 -4.94n/an/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 49: 684-92 (2006)


Article DOI: 10.1021/jm0508888
BindingDB Entry DOI: 10.7270/Q2QR4VDZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM24832
PNG
(1-[2-(1H-indol-3-yl)ethyl]-3-methylthiourea | thio...)
Show SMILES CNC(=S)NCCc1c[nH]c2ccccc12
Show InChI InChI=1S/C12H15N3S/c1-13-12(16)14-7-6-9-8-15-11-5-3-2-4-10(9)11/h2-5,8,15H,6-7H2,1H3,(H2,13,14,16)
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3.42E+5 -4.91n/an/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 49: 684-92 (2006)


Article DOI: 10.1021/jm0508888
BindingDB Entry DOI: 10.7270/Q2QR4VDZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM24826
PNG
((hexylsulfanyl)-N-(1H-indol-3-ylmethyl)carbothioam...)
Show SMILES CCCCCCSC(=S)NCc1c[nH]c2ccccc12
Show InChI InChI=1S/C16H22N2S2/c1-2-3-4-7-10-20-16(19)18-12-13-11-17-15-9-6-5-8-14(13)15/h5-6,8-9,11,17H,2-4,7,10,12H2,1H3,(H,18,19)
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3.64E+5 -4.88n/an/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 49: 684-92 (2006)


Article DOI: 10.1021/jm0508888
BindingDB Entry DOI: 10.7270/Q2QR4VDZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM24823
PNG
(Brassinin derivative, 11 | N-methyl(methylsulfanyl...)
Show SMILES CSC(=S)N(C)CCc1ccccc1
Show InChI InChI=1S/C11H15NS2/c1-12(11(13)14-2)9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
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1.27E+6 -4.11n/an/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 49: 684-92 (2006)


Article DOI: 10.1021/jm0508888
BindingDB Entry DOI: 10.7270/Q2QR4VDZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM24835
PNG
(4-(1H-indol-3-ylmethyl)-1,3-thiazole | thiazole, 2...)
Show SMILES C(c1cscn1)c1c[nH]c2ccccc12
Show InChI InChI=1S/C12H10N2S/c1-2-4-12-11(3-1)9(6-13-12)5-10-7-15-8-14-10/h1-4,6-8,13H,5H2
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1.29E+6 -4.10n/an/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 49: 684-92 (2006)


Article DOI: 10.1021/jm0508888
BindingDB Entry DOI: 10.7270/Q2QR4VDZ
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM24797
PNG
((3S,4S)-4-(benzylamino)-3-hydroxy-2,2-dimethyl-2H,...)
Show SMILES CC1(C)OC2=C([C@H](NCc3ccccc3)[C@@H]1O)C(=O)c1ccccc1C2=O
Show InChI InChI=1S/C22H21NO4/c1-22(2)21(26)17(23-12-13-8-4-3-5-9-13)16-18(24)14-10-6-7-11-15(14)19(25)20(16)27-22/h3-11,17,21,23,26H,12H2,1-2H3/t17-,21-/m0/s1
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n/an/a 55n/an/an/an/an/an/a



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 51: 1706-18 (2008)


Article DOI: 10.1021/jm7014155
BindingDB Entry DOI: 10.7270/Q2VD6WSV
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM50146461
PNG
(CHEMBL3765807)
Show SMILES Cl.NOCc1cccc(Cl)c1
Show InChI InChI=1S/C7H8ClNO.ClH/c8-7-3-1-2-6(4-7)5-10-9;/h1-4H,5,9H2;1H
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n/an/a 77n/an/an/an/an/an/a



Bryn Mawr College

Curated by ChEMBL


Assay Description
Inhibition of doxycycline-induced human IDO1 expressed in Trex cells assessed as reduction in kynurenine production treated with 5-fold serial diluti...


Eur J Med Chem 108: 564-76 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.028
BindingDB Entry DOI: 10.7270/Q26Q203T
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM50146460
PNG
(CHEMBL3763688)
Show SMILES Cl.NOCc1ccc(I)cc1
Show InChI InChI=1S/C7H8INO.ClH/c8-7-3-1-6(2-4-7)5-10-9;/h1-4H,5,9H2;1H
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n/an/a 82n/an/an/an/an/an/a



Bryn Mawr College

Curated by ChEMBL


Assay Description
Inhibition of IFN gamma induced human IDO1 in HeLa cells assessed as reduction in kynurenine production treated with 5-fold serial dilution beginning...


Eur J Med Chem 108: 564-76 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.028
BindingDB Entry DOI: 10.7270/Q26Q203T
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM24802
PNG
((3R,4S)-4-(butylamino)-3-hydroxy-2,2-dimethyl-2H,3...)
Show SMILES CCCCN[C@@H]1[C@@H](O)C(C)(C)OC2=C1C(=O)c1ccccc1C2=O
Show InChI InChI=1S/C19H23NO4/c1-4-5-10-20-14-13-15(21)11-8-6-7-9-12(11)16(22)17(13)24-19(2,3)18(14)23/h6-9,14,18,20,23H,4-5,10H2,1-3H3/t14-,18+/m0/s1
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n/an/a 82n/an/an/an/an/an/a



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 51: 1706-18 (2008)


Article DOI: 10.1021/jm7014155
BindingDB Entry DOI: 10.7270/Q2VD6WSV
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM50146460
PNG
(CHEMBL3763688)
Show SMILES Cl.NOCc1ccc(I)cc1
Show InChI InChI=1S/C7H8INO.ClH/c8-7-3-1-6(2-4-7)5-10-9;/h1-4H,5,9H2;1H
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n/an/a 95n/an/an/an/an/an/a



Bryn Mawr College

Curated by ChEMBL


Assay Description
Inhibition of IFN gamma induced human IDO1 in HeLa cells assessed as reduction in kynurenine production treated with 3-fold serial dilution beginning...


Eur J Med Chem 108: 564-76 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.028
BindingDB Entry DOI: 10.7270/Q26Q203T
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM50146461
PNG
(CHEMBL3765807)
Show SMILES Cl.NOCc1cccc(Cl)c1
Show InChI InChI=1S/C7H8ClNO.ClH/c8-7-3-1-2-6(4-7)5-10-9;/h1-4H,5,9H2;1H
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n/an/a 114n/an/an/an/an/an/a



Bryn Mawr College

Curated by ChEMBL


Assay Description
Inhibition of IFN gamma induced human IDO1 in HeLa cells assessed as reduction in kynurenine production treated with 5-fold serial dilution beginning...


Eur J Med Chem 108: 564-76 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.028
BindingDB Entry DOI: 10.7270/Q26Q203T
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM24794
PNG
(9-hydroxy-2,2-dimethyl-2H,5H,10H-benzo[g]chromene-...)
Show SMILES CC1(C)OC2=C(C=C1)C(=O)c1cccc(O)c1C2=O
Show InChI InChI=1S/C15H12O4/c1-15(2)7-6-9-12(17)8-4-3-5-10(16)11(8)13(18)14(9)19-15/h3-7,16H,1-2H3
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n/an/a 121n/an/an/an/an/an/a



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 51: 1706-18 (2008)


Article DOI: 10.1021/jm7014155
BindingDB Entry DOI: 10.7270/Q2VD6WSV
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM24801
PNG
((3S,4S)-4-(butylamino)-3-hydroxy-2,2-dimethyl-2H,3...)
Show SMILES CCCCN[C@@H]1[C@H](O)C(C)(C)OC2=C1C(=O)c1ccccc1C2=O
Show InChI InChI=1S/C19H23NO4/c1-4-5-10-20-14-13-15(21)11-8-6-7-9-12(11)16(22)17(13)24-19(2,3)18(14)23/h6-9,14,18,20,23H,4-5,10H2,1-3H3/t14-,18-/m0/s1
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n/an/a 130n/an/an/an/an/an/a



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 51: 1706-18 (2008)


Article DOI: 10.1021/jm7014155
BindingDB Entry DOI: 10.7270/Q2VD6WSV
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM50146461
PNG
(CHEMBL3765807)
Show SMILES Cl.NOCc1cccc(Cl)c1
Show InChI InChI=1S/C7H8ClNO.ClH/c8-7-3-1-2-6(4-7)5-10-9;/h1-4H,5,9H2;1H
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n/an/a 134n/an/an/an/an/an/a



Bryn Mawr College

Curated by ChEMBL


Assay Description
Inhibition of IFN gamma induced human IDO1 in HeLa cells assessed as reduction in kynurenine production treated with 3-fold serial dilution beginning...


Eur J Med Chem 108: 564-76 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.028
BindingDB Entry DOI: 10.7270/Q26Q203T
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM50146460
PNG
(CHEMBL3763688)
Show SMILES Cl.NOCc1ccc(I)cc1
Show InChI InChI=1S/C7H8INO.ClH/c8-7-3-1-6(2-4-7)5-10-9;/h1-4H,5,9H2;1H
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n/an/a 180n/an/an/an/an/an/a



Bryn Mawr College

Curated by ChEMBL


Assay Description
Inhibition of doxycycline-induced human IDO1 expressed in Trex cells assessed as reduction in kynurenine production treated with 5-fold serial diluti...


Eur J Med Chem 108: 564-76 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.028
BindingDB Entry DOI: 10.7270/Q26Q203T
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM24800
PNG
((3R,4S)-3-hydroxy-2,2-dimethyl-4-(prop-2-en-1-ylam...)
Show SMILES CC1(C)OC2=C([C@H](NCC=C)[C@H]1O)C(=O)c1ccccc1C2=O
Show InChI InChI=1S/C18H19NO4/c1-4-9-19-13-12-14(20)10-7-5-6-8-11(10)15(21)16(12)23-18(2,3)17(13)22/h4-8,13,17,19,22H,1,9H2,2-3H3/t13-,17+/m0/s1
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n/an/a 183n/an/an/an/an/an/a



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 51: 1706-18 (2008)


Article DOI: 10.1021/jm7014155
BindingDB Entry DOI: 10.7270/Q2VD6WSV
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM24799
PNG
((3S,4S)-3-hydroxy-2,2-dimethyl-4-(prop-2-en-1-ylam...)
Show SMILES CC1(C)OC2=C([C@H](NCC=C)[C@@H]1O)C(=O)c1ccccc1C2=O
Show InChI InChI=1S/C18H19NO4/c1-4-9-19-13-12-14(20)10-7-5-6-8-11(10)15(21)16(12)23-18(2,3)17(13)22/h4-8,13,17,19,22H,1,9H2,2-3H3/t13-,17-/m0/s1
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n/an/a 186n/an/an/an/an/an/a



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 51: 1706-18 (2008)


Article DOI: 10.1021/jm7014155
BindingDB Entry DOI: 10.7270/Q2VD6WSV
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM24788
PNG
(6-hydroxy-2,2-dimethyl-2H,5H,10H-benzo[g]chromene-...)
Show SMILES CC1(C)OC2=C(C=C1)C(=O)c1c(O)cccc1C2=O
Show InChI InChI=1S/C15H12O4/c1-15(2)7-6-9-12(17)11-8(4-3-5-10(11)16)13(18)14(9)19-15/h3-7,16H,1-2H3
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n/an/a 190n/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 51: 1706-18 (2008)


Article DOI: 10.1021/jm7014155
BindingDB Entry DOI: 10.7270/Q2VD6WSV
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM50146460
PNG
(CHEMBL3763688)
Show SMILES Cl.NOCc1ccc(I)cc1
Show InChI InChI=1S/C7H8INO.ClH/c8-7-3-1-6(2-4-7)5-10-9;/h1-4H,5,9H2;1H
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n/an/a 210n/an/an/an/an/an/a



Bryn Mawr College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reade...


Eur J Med Chem 108: 564-76 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.028
BindingDB Entry DOI: 10.7270/Q26Q203T
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM24786
PNG
(2,2-dimethyl-2H,5H,10H-benzo[g]chromene-5,10-dione...)
Show SMILES CC1(C)OC2=C(C=C1)C(=O)c1ccccc1C2=O
Show InChI InChI=1S/C15H12O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-8H,1-2H3
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n/an/a 214n/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 51: 1706-18 (2008)


Article DOI: 10.1021/jm7014155
BindingDB Entry DOI: 10.7270/Q2VD6WSV
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM50444455
PNG
(CHEBI:27924 | PHENYLHYDRAZINE | Phenylhydrazine)
Show SMILES NNc1ccccc1
Show InChI InChI=1S/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2
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n/an/a 230n/an/an/an/an/an/a



Bryn Mawr College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reade...


Eur J Med Chem 108: 564-76 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.028
BindingDB Entry DOI: 10.7270/Q26Q203T
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM24787
PNG
(Pyranonaphthoquinone derivative, 24 | methyl 2-met...)
Show SMILES COC(=O)C1(C)OC2=C(C=C1)C(=O)c1ccccc1C2=O
Show InChI InChI=1S/C16H12O5/c1-16(15(19)20-2)8-7-11-12(17)9-5-3-4-6-10(9)13(18)14(11)21-16/h3-8H,1-2H3
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n/an/a 247n/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 51: 1706-18 (2008)


Article DOI: 10.1021/jm7014155
BindingDB Entry DOI: 10.7270/Q2VD6WSV
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM24798
PNG
((3R,4S)-4-(benzylamino)-3-hydroxy-2,2-dimethyl-2H,...)
Show SMILES CC1(C)OC2=C([C@H](NCc3ccccc3)[C@H]1O)C(=O)c1ccccc1C2=O
Show InChI InChI=1S/C22H21NO4/c1-22(2)21(26)17(23-12-13-8-4-3-5-9-13)16-18(24)14-10-6-7-11-15(14)19(25)20(16)27-22/h3-11,17,21,23,26H,12H2,1-2H3/t17-,21+/m0/s1
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n/an/a 252n/an/an/an/an/an/a



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 51: 1706-18 (2008)


Article DOI: 10.1021/jm7014155
BindingDB Entry DOI: 10.7270/Q2VD6WSV
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM24774
PNG
(2,3-dichloro-1,4-dihydronaphthalene-1,4-dione | 2,...)
Show SMILES ClC1=C(Cl)C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C10H4Cl2O2/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4H
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n/an/a 280n/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 51: 1706-18 (2008)


Article DOI: 10.1021/jm7014155
BindingDB Entry DOI: 10.7270/Q2VD6WSV
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM50146461
PNG
(CHEMBL3765807)
Show SMILES Cl.NOCc1cccc(Cl)c1
Show InChI InChI=1S/C7H8ClNO.ClH/c8-7-3-1-2-6(4-7)5-10-9;/h1-4H,5,9H2;1H
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PC cid
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UniChem
Article
PubMed
n/an/a 300n/an/an/an/an/an/a



Bryn Mawr College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reade...


Eur J Med Chem 108: 564-76 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.028
BindingDB Entry DOI: 10.7270/Q26Q203T
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM50146407
PNG
(CHEMBL3763469)
Show SMILES Cl.NOCc1cccc(Br)c1
Show InChI InChI=1S/C7H8BrNO.ClH/c8-7-3-1-2-6(4-7)5-10-9;/h1-4H,5,9H2;1H
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n/an/a 320n/an/an/an/an/an/a



Bryn Mawr College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reade...


Eur J Med Chem 108: 564-76 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.028
BindingDB Entry DOI: 10.7270/Q26Q203T
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM24785
PNG
((2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]...)
Show SMILES Cc1c(O)c2ccccc2c(O)c1SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
Show InChI InChI=1S/C21H25N3O8S/c1-10-17(28)11-4-2-3-5-12(11)18(29)19(10)33-9-14(20(30)23-8-16(26)27)24-15(25)7-6-13(22)21(31)32/h2-5,13-14,28-29H,6-9,22H2,1H3,(H,23,30)(H,24,25)(H,26,27)(H,31,32)/t13-,14-/m0/s1
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n/an/a 340n/an/an/an/a6.537



Bryn Mawr College



Assay Description
The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...


J Med Chem 51: 1706-18 (2008)


Article DOI: 10.1021/jm7014155
BindingDB Entry DOI: 10.7270/Q2VD6WSV
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM50146409
PNG
(CHEMBL3764760)
Show SMILES Cl.NOCc1cccc(I)c1
Show InChI InChI=1S/C7H8INO.ClH/c8-7-3-1-2-6(4-7)5-10-9;/h1-4H,5,9H2;1H
PDB
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n/an/a 340n/an/an/an/an/an/a



Bryn Mawr College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reade...


Eur J Med Chem 108: 564-76 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.028
BindingDB Entry DOI: 10.7270/Q26Q203T
More data for this
Ligand-Target Pair
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