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Compile Data Set for Download or QSAR

Found 21 hits Enz. Inhib. hit(s) with all data for entry = 50042672   
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
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50013804
PNG
(10,13-Dimethyl-hexadecahydro-cyclopenta[a]phenanth...)
Show SMILES CCCCc1cc2c(c[nH]1)nc1ccccc21
Show InChI InChI=1S/C15H16N2/c1-2-3-6-11-9-13-12-7-4-5-8-14(12)17-15(13)10-16-11/h4-5,7-10,16H,2-3,6H2,1H3
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PubMed
3.00E+3n/an/an/an/an/an/an/an/a



Toho University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IDO assessed as inhibition of indoleamine 2,3-dioxygenase to kynurenine conversion after 60 mins by HPLC analysis


Bioorg Med Chem 21: 1159-65 (2013)


Article DOI: 10.1016/j.bmc.2012.12.028
BindingDB Entry DOI: 10.7270/Q2RX9DDH
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(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



Toho University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IDO assessed as inhibition of indoleamine 2,3-dioxygenase to kynurenine conversion after 60 mins by HPLC analysis


Bioorg Med Chem 21: 1159-65 (2013)


Article DOI: 10.1016/j.bmc.2012.12.028
BindingDB Entry DOI: 10.7270/Q2RX9DDH
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(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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3.00E+4n/an/an/an/an/an/an/an/a



Toho University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IDO assessed as inhibition of indoleamine 2,3-dioxygenase to kynurenine conversion after 60 mins by HPLC analysis


Bioorg Med Chem 21: 1159-65 (2013)


Article DOI: 10.1016/j.bmc.2012.12.028
BindingDB Entry DOI: 10.7270/Q2RX9DDH
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(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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9.80E+4n/an/an/an/an/an/an/an/a



Toho University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IDO assessed as inhibition of indoleamine 2,3-dioxygenase to kynurenine conversion after 60 mins by HPLC analysis


Bioorg Med Chem 21: 1159-65 (2013)


Article DOI: 10.1016/j.bmc.2012.12.028
BindingDB Entry DOI: 10.7270/Q2RX9DDH
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50429162
PNG
(CHEMBL2336694)
Show SMILES C[C@H]1c2[nH]c3cc(Br)ccc3c2Cc2c(O)n(C)c(=S)n12 |r|
Show InChI InChI=1S/C15H14BrN3OS/c1-7-13-10(9-4-3-8(16)5-11(9)17-13)6-12-14(20)18(2)15(21)19(7)12/h3-5,7,17,20H,6H2,1-2H3/t7-/m0/s1
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n/an/a 4.61E+4n/an/an/an/an/an/a



Toho University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IDO assessed as inhibition of indoleamine 2,3-dioxygenase to kynurenine conversion after 60 mins by HPLC analysis


Bioorg Med Chem 21: 1159-65 (2013)


Article DOI: 10.1016/j.bmc.2012.12.028
BindingDB Entry DOI: 10.7270/Q2RX9DDH
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50429160
PNG
(CHEMBL2336696)
Show SMILES C[C@H]1c2[nH]c3cccc(Cl)c3c2Cc2c(O)n(C)c(=S)n12 |r|
Show InChI InChI=1S/C15H14ClN3OS/c1-7-13-8(12-9(16)4-3-5-10(12)17-13)6-11-14(20)18(2)15(21)19(7)11/h3-5,7,17,20H,6H2,1-2H3/t7-/m0/s1
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n/an/a 4.64E+4n/an/an/an/an/an/a



Toho University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IDO assessed as inhibition of indoleamine 2,3-dioxygenase to kynurenine conversion after 60 mins by HPLC analysis


Bioorg Med Chem 21: 1159-65 (2013)


Article DOI: 10.1016/j.bmc.2012.12.028
BindingDB Entry DOI: 10.7270/Q2RX9DDH
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50429165
PNG
(CHEMBL2336706)
Show SMILES C[C@H]1c2[nH]c3c(ccc4ccccc34)c2Cc2c(O)n(C)c(=S)n12 |r|
Show InChI InChI=1S/C19H17N3OS/c1-10-16-14(9-15-18(23)21(2)19(24)22(10)15)13-8-7-11-5-3-4-6-12(11)17(13)20-16/h3-8,10,20,23H,9H2,1-2H3/t10-/m0/s1
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n/an/a 5.50E+4n/an/an/an/an/an/a



Toho University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IDO assessed as inhibition of indoleamine 2,3-dioxygenase to kynurenine conversion after 60 mins by HPLC analysis


Bioorg Med Chem 21: 1159-65 (2013)


Article DOI: 10.1016/j.bmc.2012.12.028
BindingDB Entry DOI: 10.7270/Q2RX9DDH
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50429166
PNG
(CHEMBL2336705)
Show SMILES C[C@H]1c2[nH]c3cc4ccccc4cc3c2Cc2c(O)n(C)c(=S)n12 |r|
Show InChI InChI=1S/C19H17N3OS/c1-10-17-14(9-16-18(23)21(2)19(24)22(10)16)13-7-11-5-3-4-6-12(11)8-15(13)20-17/h3-8,10,20,23H,9H2,1-2H3/t10-/m0/s1
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n/an/a 5.89E+4n/an/an/an/an/an/a



Toho University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IDO assessed as inhibition of indoleamine 2,3-dioxygenase to kynurenine conversion after 60 mins by HPLC analysis


Bioorg Med Chem 21: 1159-65 (2013)


Article DOI: 10.1016/j.bmc.2012.12.028
BindingDB Entry DOI: 10.7270/Q2RX9DDH
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50429154
PNG
(CHEMBL2336702)
Show SMILES C[C@H]1c2[nH]c3cc(ccc3c2Cc2c(O)n(C)c(=S)n12)-c1ccccc1 |r|
Show InChI InChI=1S/C21H19N3OS/c1-12-19-16(11-18-20(25)23(2)21(26)24(12)18)15-9-8-14(10-17(15)22-19)13-6-4-3-5-7-13/h3-10,12,22,25H,11H2,1-2H3/t12-/m0/s1
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n/an/a 6.20E+4n/an/an/an/an/an/a



Toho University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IDO assessed as inhibition of indoleamine 2,3-dioxygenase to kynurenine conversion after 60 mins by HPLC analysis


Bioorg Med Chem 21: 1159-65 (2013)


Article DOI: 10.1016/j.bmc.2012.12.028
BindingDB Entry DOI: 10.7270/Q2RX9DDH
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50429155
PNG
(CHEMBL2336701)
Show SMILES C[C@H]1c2[nH]c3ccc(cc3c2Cc2c(O)n(C)c(=S)n12)-c1ccccc1 |r|
Show InChI InChI=1S/C21H19N3OS/c1-12-19-16(11-18-20(25)23(2)21(26)24(12)18)15-10-14(8-9-17(15)22-19)13-6-4-3-5-7-13/h3-10,12,22,25H,11H2,1-2H3/t12-/m0/s1
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n/an/a 6.35E+4n/an/an/an/an/an/a



Toho University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IDO assessed as inhibition of indoleamine 2,3-dioxygenase to kynurenine conversion after 60 mins by HPLC analysis


Bioorg Med Chem 21: 1159-65 (2013)


Article DOI: 10.1016/j.bmc.2012.12.028
BindingDB Entry DOI: 10.7270/Q2RX9DDH
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50429164
PNG
(CHEMBL2336692)
Show SMILES C[C@H]1c2[nH]c3cccc(Br)c3c2Cc2c(O)n(C)c(=S)n12 |r|
Show InChI InChI=1S/C15H14BrN3OS/c1-7-13-8(12-9(16)4-3-5-10(12)17-13)6-11-14(20)18(2)15(21)19(7)11/h3-5,7,17,20H,6H2,1-2H3/t7-/m0/s1
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n/an/a 6.82E+4n/an/an/an/an/an/a



Toho University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IDO assessed as inhibition of indoleamine 2,3-dioxygenase to kynurenine conversion after 60 mins by HPLC analysis


Bioorg Med Chem 21: 1159-65 (2013)


Article DOI: 10.1016/j.bmc.2012.12.028
BindingDB Entry DOI: 10.7270/Q2RX9DDH
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50429163
PNG
(CHEMBL2336693)
Show SMILES C[C@H]1c2[nH]c3ccc(Br)cc3c2Cc2c(O)n(C)c(=S)n12 |r|
Show InChI InChI=1S/C15H14BrN3OS/c1-7-13-10(9-5-8(16)3-4-11(9)17-13)6-12-14(20)18(2)15(21)19(7)12/h3-5,7,17,20H,6H2,1-2H3/t7-/m0/s1
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n/an/a 7.46E+4n/an/an/an/an/an/a



Toho University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IDO assessed as inhibition of indoleamine 2,3-dioxygenase to kynurenine conversion after 60 mins by HPLC analysis


Bioorg Med Chem 21: 1159-65 (2013)


Article DOI: 10.1016/j.bmc.2012.12.028
BindingDB Entry DOI: 10.7270/Q2RX9DDH
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(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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n/an/a 7.69E+4n/an/an/an/an/an/a



Toho University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IDO assessed as inhibition of indoleamine 2,3-dioxygenase to kynurenine conversion after 60 mins by HPLC analysis


Bioorg Med Chem 21: 1159-65 (2013)


Article DOI: 10.1016/j.bmc.2012.12.028
BindingDB Entry DOI: 10.7270/Q2RX9DDH
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50429153
PNG
(CHEMBL2336703)
Show SMILES C[C@H]1c2[nH]c3c(cccc3c2Cc2c(O)n(C)c(=S)n12)-c1ccccc1 |r|
Show InChI InChI=1S/C21H19N3OS/c1-12-18-16(11-17-20(25)23(2)21(26)24(12)17)15-10-6-9-14(19(15)22-18)13-7-4-3-5-8-13/h3-10,12,22,25H,11H2,1-2H3/t12-/m0/s1
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n/an/a 8.11E+4n/an/an/an/an/an/a



Toho University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IDO assessed as inhibition of indoleamine 2,3-dioxygenase to kynurenine conversion after 60 mins by HPLC analysis


Bioorg Med Chem 21: 1159-65 (2013)


Article DOI: 10.1016/j.bmc.2012.12.028
BindingDB Entry DOI: 10.7270/Q2RX9DDH
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50429167
PNG
(CHEMBL2336704)
Show SMILES C[C@H]1c2[nH]c3ccc4ccccc4c3c2Cc2c(O)n(C)c(=S)n12 |r|
Show InChI InChI=1S/C19H17N3OS/c1-10-17-13(9-15-18(23)21(2)19(24)22(10)15)16-12-6-4-3-5-11(12)7-8-14(16)20-17/h3-8,10,20,23H,9H2,1-2H3/t10-/m0/s1
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n/an/a 8.20E+4n/an/an/an/an/an/a



Toho University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IDO assessed as inhibition of indoleamine 2,3-dioxygenase to kynurenine conversion after 60 mins by HPLC analysis


Bioorg Med Chem 21: 1159-65 (2013)


Article DOI: 10.1016/j.bmc.2012.12.028
BindingDB Entry DOI: 10.7270/Q2RX9DDH
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50429158
PNG
(CHEMBL2336698)
Show SMILES C[C@H]1c2[nH]c3cc(Cl)ccc3c2Cc2c(O)n(C)c(=S)n12 |r|
Show InChI InChI=1S/C15H14ClN3OS/c1-7-13-10(9-4-3-8(16)5-11(9)17-13)6-12-14(20)18(2)15(21)19(7)12/h3-5,7,17,20H,6H2,1-2H3/t7-/m0/s1
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n/an/a 8.55E+4n/an/an/an/an/an/a



Toho University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IDO assessed as inhibition of indoleamine 2,3-dioxygenase to kynurenine conversion after 60 mins by HPLC analysis


Bioorg Med Chem 21: 1159-65 (2013)


Article DOI: 10.1016/j.bmc.2012.12.028
BindingDB Entry DOI: 10.7270/Q2RX9DDH
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50429156
PNG
(CHEMBL2336700)
Show SMILES C[C@H]1c2[nH]c3cccc(-c4ccccc4)c3c2Cc2c(O)n(C)c(=S)n12 |r|
Show InChI InChI=1S/C21H19N3OS/c1-12-19-15(11-17-20(25)23(2)21(26)24(12)17)18-14(9-6-10-16(18)22-19)13-7-4-3-5-8-13/h3-10,12,22,25H,11H2,1-2H3/t12-/m0/s1
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n/an/a 9.54E+4n/an/an/an/an/an/a



Toho University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IDO assessed as inhibition of indoleamine 2,3-dioxygenase to kynurenine conversion after 60 mins by HPLC analysis


Bioorg Med Chem 21: 1159-65 (2013)


Article DOI: 10.1016/j.bmc.2012.12.028
BindingDB Entry DOI: 10.7270/Q2RX9DDH
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50429161
PNG
(CHEMBL2336695)
Show SMILES C[C@H]1c2[nH]c3c(Br)cccc3c2Cc2c(O)n(C)c(=S)n12 |r|
Show InChI InChI=1S/C15H14BrN3OS/c1-7-12-9(8-4-3-5-10(16)13(8)17-12)6-11-14(20)18(2)15(21)19(7)11/h3-5,7,17,20H,6H2,1-2H3/t7-/m0/s1
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n/an/a 1.09E+5n/an/an/an/an/an/a



Toho University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IDO assessed as inhibition of indoleamine 2,3-dioxygenase to kynurenine conversion after 60 mins by HPLC analysis


Bioorg Med Chem 21: 1159-65 (2013)


Article DOI: 10.1016/j.bmc.2012.12.028
BindingDB Entry DOI: 10.7270/Q2RX9DDH
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50429159
PNG
(CHEMBL2336697)
Show SMILES C[C@H]1c2[nH]c3ccc(Cl)cc3c2Cc2c(O)n(C)c(=S)n12 |r|
Show InChI InChI=1S/C15H14ClN3OS/c1-7-13-10(9-5-8(16)3-4-11(9)17-13)6-12-14(20)18(2)15(21)19(7)12/h3-5,7,17,20H,6H2,1-2H3/t7-/m0/s1
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n/an/a 1.14E+5n/an/an/an/an/an/a



Toho University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IDO assessed as inhibition of indoleamine 2,3-dioxygenase to kynurenine conversion after 60 mins by HPLC analysis


Bioorg Med Chem 21: 1159-65 (2013)


Article DOI: 10.1016/j.bmc.2012.12.028
BindingDB Entry DOI: 10.7270/Q2RX9DDH
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50429157
PNG
(CHEMBL2336699)
Show SMILES C[C@H]1c2[nH]c3c(Cl)cccc3c2Cc2c(O)n(C)c(=S)n12 |r|
Show InChI InChI=1S/C15H14ClN3OS/c1-7-12-9(8-4-3-5-10(16)13(8)17-12)6-11-14(20)18(2)15(21)19(7)11/h3-5,7,17,20H,6H2,1-2H3/t7-/m0/s1
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n/an/a 1.20E+5n/an/an/an/an/an/a



Toho University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IDO assessed as inhibition of indoleamine 2,3-dioxygenase to kynurenine conversion after 60 mins by HPLC analysis


Bioorg Med Chem 21: 1159-65 (2013)


Article DOI: 10.1016/j.bmc.2012.12.028
BindingDB Entry DOI: 10.7270/Q2RX9DDH
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50429152
PNG
(CHEMBL2336691)
Show SMILES C[C@@H]1c2[nH]c3ccccc3c2Cc2c(O)n(C)c(=S)n12 |r|
Show InChI InChI=1S/C15H15N3OS/c1-8-13-10(9-5-3-4-6-11(9)16-13)7-12-14(19)17(2)15(20)18(8)12/h3-6,8,16,19H,7H2,1-2H3/t8-/m1/s1
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n/an/a 1.75E+5n/an/an/an/an/an/a



Toho University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IDO assessed as inhibition of indoleamine 2,3-dioxygenase to kynurenine conversion after 60 mins by HPLC analysis


Bioorg Med Chem 21: 1159-65 (2013)


Article DOI: 10.1016/j.bmc.2012.12.028
BindingDB Entry DOI: 10.7270/Q2RX9DDH
More data for this
Ligand-Target Pair