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Compile Data Set for Download or QSAR

Found 305 hits with Last Name = 'lalonde' and Initial = 'jm'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Cathepsin K


(Homo sapiens (Human))
BDBM50066650
PNG
(1,3-BIS[[N-[(PHENYLMETHOXY)CARBONYL]-L-LEUCYL]AMIN...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H42N4O7/c1-21(2)15-26(34-30(39)41-19-23-11-7-5-8-12-23)28(37)32-17-25(36)18-33-29(38)27(16-22(3)4)35-31(40)42-20-24-13-9-6-10-14-24/h5-14,21-22,26-27H,15-20H2,1-4H3,(H,32,37)(H,33,38)(H,34,39)(H,35,40)/t26-,27-/m0/s1
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22n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity measured against cathepsin K.


J Med Chem 41: 4567-76 (1998)


Article DOI: 10.1021/jm980249f
BindingDB Entry DOI: 10.7270/Q26974TN
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Indoleamine 2,3-dioxygenase 1


(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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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)


BindingDB Entry DOI: 10.7270/Q26Q203T
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(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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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)


BindingDB Entry DOI: 10.7270/Q26Q203T
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(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 -31.6 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 1


(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 -31.3 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 1


(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 -30.0 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)
Papain


(Carica papaya)
BDBM50066650
PNG
(1,3-BIS[[N-[(PHENYLMETHOXY)CARBONYL]-L-LEUCYL]AMIN...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H42N4O7/c1-21(2)15-26(34-30(39)41-19-23-11-7-5-8-12-23)28(37)32-17-25(36)18-33-29(38)27(16-22(3)4)35-31(40)42-20-24-13-9-6-10-14-24/h5-14,21-22,26-27H,15-20H2,1-4H3,(H,32,37)(H,33,38)(H,34,39)(H,35,40)/t26-,27-/m0/s1
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1.00E+4n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity measured against papain.


J Med Chem 41: 4567-76 (1998)


Article DOI: 10.1021/jm980249f
BindingDB Entry DOI: 10.7270/Q26974TN
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(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 |r,c:4|
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 1


(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)


BindingDB Entry DOI: 10.7270/Q26Q203T
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(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 |r,c:12|
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 1


(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)


BindingDB Entry DOI: 10.7270/Q26Q203T
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(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)


BindingDB Entry DOI: 10.7270/Q26Q203T
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(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)


BindingDB Entry DOI: 10.7270/Q26Q203T
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(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 |c:4,6|
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 1


(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 |r,c:12|
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 1


(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)


BindingDB Entry DOI: 10.7270/Q26Q203T
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(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)


BindingDB Entry DOI: 10.7270/Q26Q203T
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(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 |r,c:4|
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 1


(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 |r,c:4|
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 1


(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 |c:4,6|
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 1


(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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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)


BindingDB Entry DOI: 10.7270/Q26Q203T
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(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 |c:4,6|
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 1


(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)


BindingDB Entry DOI: 10.7270/Q26Q203T
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(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 |c:7,9|
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 1


(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 |r,c:4|
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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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 1


(Homo sapiens (Human))
BDBM24774
PNG
(2,3-dichloro-1,4-dihydronaphthalene-1,4-dione | 2,...)
Show SMILES ClC1=C(Cl)C(=O)c2ccccc2C1=O |c:1|
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 1


(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 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)


BindingDB Entry DOI: 10.7270/Q26Q203T
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(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)


BindingDB Entry DOI: 10.7270/Q26Q203T
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(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 |r|
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 1


(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
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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)


BindingDB Entry DOI: 10.7270/Q26Q203T
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM24804
PNG
((3R,4S)-3-hydroxy-2,2-dimethyl-4-(morpholin-4-yl)-...)
Show SMILES CC1(C)OC2=C([C@@H]([C@H]1O)N1CCOCC1)C(=O)c1ccccc1C2=O |r,c:4|
Show InChI InChI=1S/C19H21NO5/c1-19(2)18(23)14(20-7-9-24-10-8-20)13-15(21)11-5-3-4-6-12(11)16(22)17(13)25-19/h3-6,14,18,23H,7-10H2,1-2H3/t14-,18+/m0/s1
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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 1


(Homo sapiens (Human))
BDBM50146522
PNG
(CHEMBL3764803)
Show SMILES Cl.NOCc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C8H8F3NO.ClH/c9-8(10,11)7-3-1-2-6(4-7)5-13-12;/h1-4H,5,12H2;1H
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n/an/a 410n/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)


BindingDB Entry DOI: 10.7270/Q26Q203T
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50146450
PNG
(CHEMBL3763307)
Show SMILES Cl.NOCc1cccc(Cl)c1Cl
Show InChI InChI=1S/C7H7Cl2NO.ClH/c8-6-3-1-2-5(4-11-10)7(6)9;/h1-3H,4,10H2;1H
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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)


BindingDB Entry DOI: 10.7270/Q26Q203T
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50146451
PNG
(CHEMBL3763639)
Show SMILES Cl.NOCc1ccc(Cl)c(c1)C(F)(F)F
Show InChI InChI=1S/C8H7ClF3NO.ClH/c9-7-2-1-5(4-14-13)3-6(7)8(10,11)12;/h1-3H,4,13H2;1H
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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)


BindingDB Entry DOI: 10.7270/Q26Q203T
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM24811
PNG
((3S,4R)-3-bromo-4-hydroxy-2,2-dimethyl-2H,3H,4H,5H...)
Show SMILES CC1(C)OC2=C([C@@H](O)[C@@H]1Br)C(=O)c1ccccc1C2=O |r,c:4|
Show InChI InChI=1S/C15H13BrO4/c1-15(2)14(16)12(19)9-10(17)7-5-3-4-6-8(7)11(18)13(9)20-15/h3-6,12,14,19H,1-2H3/t12-,14+/m1/s1
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n/an/a 512n/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 1


(Homo sapiens (Human))
BDBM50146452
PNG
(CHEMBL3763481)
Show SMILES Cl.NOCc1cc(ccc1F)C(F)(F)F
Show InChI InChI=1S/C8H7F4NO.ClH/c9-7-2-1-6(8(10,11)12)3-5(7)4-14-13;/h1-3H,4,13H2;1H
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n/an/a 570n/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)


BindingDB Entry DOI: 10.7270/Q26Q203T
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50146523
PNG
(CHEMBL3765088)
Show SMILES Cl.NOCc1ccccc1I
Show InChI InChI=1S/C7H8INO.ClH/c8-7-4-2-1-3-6(7)5-10-9;/h1-4H,5,9H2;1H
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n/an/a 570n/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)


BindingDB Entry DOI: 10.7270/Q26Q203T
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50146525
PNG
(CHEMBL3765142)
Show SMILES Cl.NOCc1ccccc1Cl
Show InChI InChI=1S/C7H8ClNO.ClH/c8-7-4-2-1-3-6(7)5-10-9;/h1-4H,5,9H2;1H
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n/an/a 630n/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)


BindingDB Entry DOI: 10.7270/Q26Q203T
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50146521
PNG
(CHEMBL3764703)
Show SMILES Cl.NOCc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C7H7Cl2NO.ClH/c8-6-2-1-5(4-11-10)7(9)3-6;/h1-3H,4,10H2;1H
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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)


BindingDB Entry DOI: 10.7270/Q26Q203T
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM24775
PNG
(2-methoxy-1,4-dihydronaphthalene-1,4-dione | 2-met...)
Show SMILES COC1=CC(=O)c2ccccc2C1=O |t:2|
Show InChI InChI=1S/C11H8O3/c1-14-10-6-9(12)7-4-2-3-5-8(7)11(10)13/h2-6H,1H3
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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 1


(Homo sapiens (Human))
BDBM50146520
PNG
(CHEMBL3763690)
Show SMILES Cl.NOCc1ccc(I)cc1Cl
Show InChI InChI=1S/C7H7ClINO.ClH/c8-7-3-6(9)2-1-5(7)4-11-10;/h1-3H,4,10H2;1H
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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)


BindingDB Entry DOI: 10.7270/Q26Q203T
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50146579
PNG
(Benzyl-O-Hydroxylamine | CHEMBL443652 | O-Benzylhy...)
Show SMILES NOCc1ccccc1
Show InChI InChI=1S/C7H9NO/c8-9-6-7-4-2-1-3-5-7/h1-5H,6,8H2
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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)


BindingDB Entry DOI: 10.7270/Q26Q203T
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM24784
PNG
((2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]...)
Show SMILES CC1=C(SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)c2ccccc2C1=O |r,c:1|
Show InChI InChI=1S/C21H23N3O8S/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/h2-5,13-14H,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 880n/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 1


(Homo sapiens (Human))
BDBM50146519
PNG
(CHEMBL3764853)
Show SMILES Cl.NOCc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C7H7Cl2NO.ClH/c8-6-1-5(4-11-10)2-7(9)3-6;/h1-3H,4,10H2;1H
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n/an/a 900n/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)


BindingDB Entry DOI: 10.7270/Q26Q203T
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM24793
PNG
(8-methoxy-2,2-dimethyl-2H,5H,10H-benzo[g]chromene-...)
Show SMILES COc1ccc2C(=O)C3=C(OC(C)(C)C=C3)C(=O)c2c1 |c:14,t:8|
Show InChI InChI=1S/C16H14O4/c1-16(2)7-6-11-13(17)10-5-4-9(19-3)8-12(10)14(18)15(11)20-16/h4-8H,1-3H3
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n/an/a 933n/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 1


(Homo sapiens (Human))
BDBM24805
PNG
((3S,4S)-3-hydroxy-4-methoxy-2,2-dimethyl-2H,3H,4H,...)
Show SMILES CO[C@@H]1[C@H](O)C(C)(C)OC2=C1C(=O)c1ccccc1C2=O |r,c:9|
Show InChI InChI=1S/C16H16O5/c1-16(2)15(19)14(20-3)10-11(17)8-6-4-5-7-9(8)12(18)13(10)21-16/h4-7,14-15,19H,1-3H3/t14-,15-/m0/s1
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n/an/a 976n/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 1


(Homo sapiens (Human))
BDBM50146526
PNG
(CHEMBL3765396)
Show SMILES Cl.NOCc1ccc(F)cc1
Show InChI InChI=1S/C7H8FNO.ClH/c8-7-3-1-6(2-4-7)5-10-9;/h1-4H,5,9H2;1H
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n/an/a 980n/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)


BindingDB Entry DOI: 10.7270/Q26Q203T
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM24776
PNG
(1,4-Naphthoquinone | 1,4-Naphthoquinone (5a) | 1,4...)
Show SMILES O=C1C=CC(=O)c2ccccc12 |c:2|
Show InChI InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H
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n/an/a 990n/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 1


(Homo sapiens (Human))
BDBM50146408
PNG
(CHEMBL3764504)
Show SMILES Cl.NOCc1cccc(F)c1
Show InChI InChI=1S/C7H8FNO.ClH/c8-7-3-1-2-6(4-7)5-10-9;/h1-4H,5,9H2;1H
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n/an/a 1.00E+3n/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)


BindingDB Entry DOI: 10.7270/Q26Q203T
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM24777
PNG
(5-hydroxy-1,4-dihydronaphthalene-1,4-dione | 5-hyd...)
Show SMILES Oc1cccc2C(=O)C=CC(=O)c12 |c:8|
Show InChI InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H
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n/an/a 1.00E+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: 1706-18 (2008)


Article DOI: 10.1021/jm7014155
BindingDB Entry DOI: 10.7270/Q2VD6WSV
More data for this
Ligand-Target Pair
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