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Compile Data Set for Download or QSAR

Found 277 hits Enz. Inhib. hit(s) with Target = 'Tryptophan 2,3-dioxygenase'   
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
Tryptophan 2,3-dioxygenase


(Rattus norvegicus)
BDBM50289136
PNG
(6-Fluoro-3-((E)-2-pyridin-4-yl-vinyl)-1H-indole | ...)
Show SMILES Fc1ccc2c(\C=C\c3ccncc3)c[nH]c2c1
Show InChI InChI=1S/C15H11FN2/c16-13-3-4-14-12(10-18-15(14)9-13)2-1-11-5-7-17-8-6-11/h1-10,18H/b2-1+
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30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of Tryptophan dioxygenase (TDO) from rat liver


Bioorg Med Chem Lett 6: 857-860 (1996)


Article DOI: 10.1016/0960-894X(96)00124-2
BindingDB Entry DOI: 10.7270/Q2833S17
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Rattus norvegicus)
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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30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of Tryptophan dioxygenase (TDO) from rat liver


Bioorg Med Chem Lett 6: 857-860 (1996)


Article DOI: 10.1016/0960-894X(96)00124-2
BindingDB Entry DOI: 10.7270/Q2833S17
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Rattus norvegicus)
BDBM50289142
PNG
(3-((E)-2-Pyridin-4-yl-vinyl)-1H-indole | CHEMBL166...)
Show SMILES C(=C/c1ccncc1)\c1c[nH]c2ccccc12
Show InChI InChI=1S/C15H12N2/c1-2-4-15-14(3-1)13(11-17-15)6-5-12-7-9-16-10-8-12/h1-11,17H/b6-5+
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30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of Tryptophan dioxygenase (TDO) from rat liver


Bioorg Med Chem Lett 6: 857-860 (1996)


Article DOI: 10.1016/0960-894X(96)00124-2
BindingDB Entry DOI: 10.7270/Q2833S17
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
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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30n/an/an/an/an/an/an/an/a



University of Namur (FUNDP)

Curated by ChEMBL


Assay Description
Inhibition of liver TDO


Eur J Med Chem 54: 95-102 (2012)


Article DOI: 10.1016/j.ejmech.2012.04.033
BindingDB Entry DOI: 10.7270/Q2XS5WFD
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Rattus norvegicus)
BDBM50289141
PNG
(5-Fluoro-3-((E)-2-pyridin-4-yl-vinyl)-1H-indole | ...)
Show SMILES Fc1ccc2[nH]cc(\C=C\c3ccncc3)c2c1
Show InChI InChI=1S/C15H11FN2/c16-13-3-4-15-14(9-13)12(10-18-15)2-1-11-5-7-17-8-6-11/h1-10,18H/b2-1+
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40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of Tryptophan dioxygenase (TDO) from rat liver


Bioorg Med Chem Lett 6: 857-860 (1996)


Article DOI: 10.1016/0960-894X(96)00124-2
BindingDB Entry DOI: 10.7270/Q2833S17
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Rattus norvegicus)
BDBM50289138
PNG
(3-((E)-2-Pyridin-3-yl-vinyl)-1H-indole | CHEMBL441...)
Show SMILES C(=C/c1cccnc1)\c1c[nH]c2ccccc12
Show InChI InChI=1S/C15H12N2/c1-2-6-15-14(5-1)13(11-17-15)8-7-12-4-3-9-16-10-12/h1-11,17H/b8-7+
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40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of Tryptophan dioxygenase (TDO) from rat liver


Bioorg Med Chem Lett 6: 857-860 (1996)


Article DOI: 10.1016/0960-894X(96)00124-2
BindingDB Entry DOI: 10.7270/Q2833S17
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Rattus norvegicus)
BDBM50289140
PNG
(5-Fluoro-3-((E)-2-pyridin-3-yl-vinyl)-1H-indole | ...)
Show SMILES Fc1ccc2[nH]cc(\C=C\c3cccnc3)c2c1
Show InChI InChI=1S/C15H11FN2/c16-13-5-6-15-14(8-13)12(10-18-15)4-3-11-2-1-7-17-9-11/h1-10,18H/b4-3+
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50n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of Tryptophan dioxygenase (TDO) from rat liver


Bioorg Med Chem Lett 6: 857-860 (1996)


Article DOI: 10.1016/0960-894X(96)00124-2
BindingDB Entry DOI: 10.7270/Q2833S17
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Rattus norvegicus)
BDBM50289139
PNG
(3-((E)-2-Pyridin-2-yl-vinyl)-1H-indole | CHEMBL171...)
Show SMILES C(=C/c1ccccn1)\c1c[nH]c2ccccc12
Show InChI InChI=1S/C15H12N2/c1-2-7-15-14(6-1)12(11-17-15)8-9-13-5-3-4-10-16-13/h1-11,17H/b9-8+
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100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of Tryptophan dioxygenase (TDO) from rat liver


Bioorg Med Chem Lett 6: 857-860 (1996)


Article DOI: 10.1016/0960-894X(96)00124-2
BindingDB Entry DOI: 10.7270/Q2833S17
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
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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880n/an/an/an/an/an/an/an/a



University of Namur

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant TDO expressed in Escherichia coli BL21 using L-tryptophan as substrate by measuring conversion of N-formy...


J Med Chem 54: 5320-34 (2011)


Article DOI: 10.1021/jm2006782
BindingDB Entry DOI: 10.7270/Q2RF5W11
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50350248
PNG
(CHEMBL1812545)
Show SMILES Fc1ccc2c(C=Cc3nnn[nH]3)c[nH]c2c1 |w:6.5|
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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5.60E+3n/an/an/an/an/an/an/an/a



University of Namur

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant TDO expressed in Escherichia coli BL21 using L-tryptophan as substrate by measuring conversion of N-formy...


J Med Chem 54: 5320-34 (2011)


Article DOI: 10.1021/jm2006782
BindingDB Entry DOI: 10.7270/Q2RF5W11
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50350281
PNG
(CHEMBL1812527)
Show SMILES Clc1cccc2c(\C=C\c3cccnc3)c[nH]c12
Show InChI InChI=1S/C15H11ClN2/c16-14-5-1-4-13-12(10-18-15(13)14)7-6-11-3-2-8-17-9-11/h1-10,18H/b7-6+
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2.10E+4n/an/an/an/an/an/an/an/a



University of Namur (FUNDP)

Curated by ChEMBL


Assay Description
Competitive inhibition of human purified TDO by Henri-Michaelis-Menten equation analysis


Eur J Med Chem 54: 95-102 (2012)


Article DOI: 10.1016/j.ejmech.2012.04.033
BindingDB Entry DOI: 10.7270/Q2XS5WFD
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50350249
PNG
(CHEMBL1812547)
Show SMILES OC(=O)\C=C\c1c[nH]c2cc(F)ccc12
Show InChI InChI=1S/C11H8FNO2/c12-8-2-3-9-7(1-4-11(14)15)6-13-10(9)5-8/h1-6,13H,(H,14,15)/b4-1+
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3.24E+4n/an/an/an/an/an/an/an/a



University of Namur

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant TDO expressed in Escherichia coli BL21 using L-tryptophan as substrate by measuring conversion of N-formy...


J Med Chem 54: 5320-34 (2011)


Article DOI: 10.1021/jm2006782
BindingDB Entry DOI: 10.7270/Q2RF5W11
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM21974
PNG
((2S)-2-amino-3-(1H-indol-3-yl)propanoic acid | CHE...)
Show SMILES N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
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1.15E+7n/an/an/an/an/an/an/an/a



University of Namur

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant TDO expressed in Escherichia coli BL21 using L-tryptophan as substrate by measuring conversion of N-formy...


J Med Chem 54: 5320-34 (2011)


Article DOI: 10.1021/jm2006782
BindingDB Entry DOI: 10.7270/Q2RF5W11
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50205741
PNG
(CHEMBL3947656)
Show SMILES CC1N(CC(N)=O)S(=O)(=O)c2ccc(cc12)-c1c[nH]c2cc(F)ccc12
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n/an/a 26n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of TDO2 in human A172 cells assessed as kynurenine formation after overnight incubation


ACS Med Chem Lett 8: 11-13 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00458
BindingDB Entry DOI: 10.7270/Q2CZ395S
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50205695
PNG
(CHEMBL3941937)
Show SMILES C[C@H]1NS(=O)(=O)c2ccc(cc12)-c1c[nH]c2cc(F)ccc12 |r|
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n/an/a 27n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of TDO2 in human A172 cells assessed as kynurenine formation after overnight incubation


ACS Med Chem Lett 8: 11-13 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00458
BindingDB Entry DOI: 10.7270/Q2CZ395S
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50127174
PNG
(CHEMBL3628599)
Show SMILES CN1CCN(CC1)C(=O)c1cccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)c1
Show InChI InChI=1S/C23H21N5O3/c1-26-9-11-27(12-10-26)23(31)16-6-4-5-15(13-16)14-28-20-19(24-25-28)21(29)17-7-2-3-8-18(17)22(20)30/h2-8,13H,9-12,14H2,1H3
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n/an/a 30n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay


J Med Chem 58: 7807-19 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9S7K
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50205739
PNG
(CHEMBL3913964)
Show SMILES OCC1NS(=O)(=O)c2ccc(cc12)-c1c[nH]c2cc(F)ccc12
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n/an/a 43n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of TDO2 in human A172 cells assessed as kynurenine formation after overnight incubation


ACS Med Chem Lett 8: 11-13 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00458
BindingDB Entry DOI: 10.7270/Q2CZ395S
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50127173
PNG
(CHEMBL3628598)
Show SMILES O=C(N1CCOCC1)c1cccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)c1
Show InChI InChI=1S/C22H18N4O4/c27-20-16-6-1-2-7-17(16)21(28)19-18(20)23-24-26(19)13-14-4-3-5-15(12-14)22(29)25-8-10-30-11-9-25/h1-7,12H,8-11,13H2
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n/an/a 48n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay


J Med Chem 58: 7807-19 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9S7K
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50205803
PNG
(CHEMBL3975938)
Show SMILES CC1N(CC2(C)COC(=O)N2)S(=O)(=O)c2ccc(cc12)-c1c[nH]c2cc(F)ccc12
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n/an/a 58n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of TDO2 in human A172 cells assessed as kynurenine formation after overnight incubation


ACS Med Chem Lett 8: 11-13 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00458
BindingDB Entry DOI: 10.7270/Q2CZ395S
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50127164
PNG
(CHEMBL3628597)
Show SMILES CC(=O)N1CCN(CC1)C(=O)c1cccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)c1
Show InChI InChI=1S/C24H21N5O4/c1-15(30)27-9-11-28(12-10-27)24(33)17-6-4-5-16(13-17)14-29-21-20(25-26-29)22(31)18-7-2-3-8-19(18)23(21)32/h2-8,13H,9-12,14H2,1H3
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n/an/a 59n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay


J Med Chem 58: 7807-19 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9S7K
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50205740
PNG
(CHEMBL3937796)
Show SMILES CNC(=O)CCN1C(C)c2cc(ccc2S1(=O)=O)-c1c[nH]c2cc(F)ccc12
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n/an/a 71n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of TDO2 in human A172 cells assessed as kynurenine formation after overnight incubation


ACS Med Chem Lett 8: 11-13 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00458
BindingDB Entry DOI: 10.7270/Q2CZ395S
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50127160
PNG
(CHEMBL3628595)
Show SMILES CCN(CC)C(=O)c1cccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)c1
Show InChI InChI=1S/C22H20N4O3/c1-3-25(4-2)22(29)15-9-7-8-14(12-15)13-26-19-18(23-24-26)20(27)16-10-5-6-11-17(16)21(19)28/h5-12H,3-4,13H2,1-2H3
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n/an/a 90n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay


J Med Chem 58: 7807-19 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9S7K
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM317215
PNG
(US9617272, Compound 70)
Show SMILES OC(CC1c2cncn2-c2ccccc12)C1CCCCC1
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US Patent
n/an/a<100n/an/an/an/an/an/a



NewLink Genetics Corporation

US Patent




US Patent US9617272 (2017)


Article DOI: 10.1021/jm0512600
BindingDB Entry DOI: 10.7270/Q2HD7XQN
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM317216
PNG
(US9617272, Compound 27)
Show SMILES O=C(CC1c2cncn2-c2ccccc12)C1CCCCC1
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n/an/a<100n/an/an/an/an/an/a



NewLink Genetics Corporation

US Patent




US Patent US9617272 (2017)


Article DOI: 10.1021/jm0512600
BindingDB Entry DOI: 10.7270/Q2HD7XQN
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50127204
PNG
(CHEMBL3628602)
Show SMILES CN1CCN(CC1)C(=O)c1ccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)cc1
Show InChI InChI=1S/C23H21N5O3/c1-26-10-12-27(13-11-26)23(31)16-8-6-15(7-9-16)14-28-20-19(24-25-28)21(29)17-4-2-3-5-18(17)22(20)30/h2-9H,10-14H2,1H3
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n/an/a 108n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay


J Med Chem 58: 7807-19 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9S7K
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50127203
PNG
(CHEMBL3628601)
Show SMILES O=C(N1CCOCC1)c1ccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)cc1
Show InChI InChI=1S/C22H18N4O4/c27-20-16-3-1-2-4-17(16)21(28)19-18(20)23-24-26(19)13-14-5-7-15(8-6-14)22(29)25-9-11-30-12-10-25/h1-8H,9-13H2
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n/an/a 116n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay


J Med Chem 58: 7807-19 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9S7K
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50127206
PNG
(CHEMBL3628604)
Show SMILES CCN(CC)C(=O)Cc1ccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)cc1
Show InChI InChI=1S/C23H22N4O3/c1-3-26(4-2)19(28)13-15-9-11-16(12-10-15)14-27-21-20(24-25-27)22(29)17-7-5-6-8-18(17)23(21)30/h5-12H,3-4,13-14H2,1-2H3
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National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay


J Med Chem 58: 7807-19 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9S7K
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50127158
PNG
(CHEMBL3628593)
Show SMILES OC(=O)c1cccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)c1
Show InChI InChI=1S/C18H11N3O4/c22-16-12-6-1-2-7-13(12)17(23)15-14(16)19-20-21(15)9-10-4-3-5-11(8-10)18(24)25/h1-8H,9H2,(H,24,25)
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n/an/a 167n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay


J Med Chem 58: 7807-19 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9S7K
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50127175
PNG
(CHEMBL3628600)
Show SMILES CC(=O)N1CCN(CC1)C(=O)c1ccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)cc1
Show InChI InChI=1S/C24H21N5O4/c1-15(30)27-10-12-28(13-11-27)24(33)17-8-6-16(7-9-17)14-29-21-20(25-26-29)22(31)18-4-2-3-5-19(18)23(21)32/h2-9H,10-14H2,1H3
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n/an/a 176n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay


J Med Chem 58: 7807-19 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9S7K
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50127161
PNG
(CHEMBL3628596)
Show SMILES CCN(CC)C(=O)c1ccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)cc1
Show InChI InChI=1S/C22H20N4O3/c1-3-25(4-2)22(29)15-11-9-14(10-12-15)13-26-19-18(23-24-26)20(27)16-7-5-6-8-17(16)21(19)28/h5-12H,3-4,13H2,1-2H3
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n/an/a 181n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay


J Med Chem 58: 7807-19 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9S7K
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50127205
PNG
(CHEMBL3628603)
Show SMILES COC1CCN(CC1)C(=O)c1ccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)cc1
Show InChI InChI=1S/C24H22N4O4/c1-32-17-10-12-27(13-11-17)24(31)16-8-6-15(7-9-16)14-28-21-20(25-26-28)22(29)18-4-2-3-5-19(18)23(21)30/h2-9,17H,10-14H2,1H3
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n/an/a 209n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay


J Med Chem 58: 7807-19 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9S7K
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
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)


BindingDB Entry DOI: 10.7270/Q2C82C3F
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM339961
PNG
(5-(6-fluoro-1H-indol-3-yl)-N- methylpyridin-2-amin...)
Show SMILES CNc1ccc(cn1)-c1c[nH]c2cc(F)ccc12
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n/an/a 290n/an/an/an/an/an/a



iTeos Therapeutics

US Patent




US Patent US9758505 (2017)


Article DOI: 10.1021/jm0303857
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM347022
PNG
(US10202388, Compound 23A-2 | US10202388, Compound ...)
Show SMILES O[C@H](CC1c2c(cccc2F)-c2cncn12)C12CC3CC(C1)[C@H](O)C(C3)C2 |r,wU:22.26,wD:1.0,TLB:21:16:25:22.20.19,23:22:25:16.17.26,23:22:16.21.26:25.18.19,1:16:22:25.18.19,THB:17:16:22:25.18.19,17:18:22:16.21.26,21:20:25:16.17.26,(.35,-1.49,;.35,.05,;-.98,.82,;-2.31,.05,;-3.72,.68,;-4.75,-.47,;-6.26,-.15,;-6.73,1.32,;-5.7,2.46,;-4.2,2.14,;-3.17,3.29,;-3.98,-1.8,;-4.14,-3.33,;-2.74,-3.96,;-1.71,-2.81,;-2.48,-1.48,;1.69,.82,;1.69,2.36,;3.01,3.13,;3.77,1.97,;3.79,-.43,;2.58,-1.1,;5.18,-1.08,;6.65,-.61,;4.35,.82,;4.35,2.36,;3.01,.05,)|
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n/an/a 300n/an/an/an/an/an/a



SHANGHAI DE NOVO PHARMATECH CO., LTD.

US Patent




US Patent US10202388 (2019)


Article DOI: 10.1021/jm061112p
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM347023
PNG
(US10202388, Compound 23A-3)
Show SMILES O[C@@H](CC1c2c(cccc2F)-c2cncn12)C12CC3CC(C1)[C@H](O)C(C3)C2 |r,wU:1.0,wD:22.26,TLB:23:22:19:16.17.21,23:22:16.26.21:19.18.25,1:16:22:19.18.25,THB:17:16:22:19.18.25,17:18:22:16.26.21,26:16:19:22.24.25,26:24:19:16.17.21,(.35,-1.49,;.35,.05,;-.98,.82,;-2.31,.05,;-3.72,.68,;-4.75,-.47,;-6.26,-.15,;-6.73,1.32,;-5.7,2.46,;-4.2,2.14,;-3.17,3.29,;-3.98,-1.8,;-4.14,-3.33,;-2.74,-3.96,;-1.71,-2.81,;-2.48,-1.48,;1.69,.82,;1.69,2.36,;3.01,3.13,;4.35,2.36,;4.35,.82,;3.01,.05,;5.18,-1.08,;6.65,-.61,;3.79,-.43,;3.77,1.97,;2.58,-1.1,)|
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n/an/a 300n/an/an/an/an/an/a



SHANGHAI DE NOVO PHARMATECH CO., LTD.

US Patent




US Patent US10202388 (2019)


Article DOI: 10.1021/jm061112p
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM347034
PNG
(US10202388, Compound 45A-1)
Show SMILES O[C@H](CC1c2c(cccc2F)-c2cncn12)C12CC3CC(C1)[C@H](NS(=O)(=O)Cc1ccccc1)C(C3)C2 |r,wD:22.26,1.0,TLB:19:20:36:17.35.18,19:18:36:22.20.21,1:16:22:35.19.18,THB:17:16:22:35.19.18,17:18:22:16.36.21,23:22:36:17.35.18,(-2.55,-8.1,;-2.55,-6.56,;-3.89,-5.79,;-5.22,-6.56,;-6.37,-5.53,;-7.7,-6.3,;-9.03,-5.53,;-9.03,-3.99,;-7.7,-3.22,;-6.37,-3.99,;-5.03,-3.22,;-7.38,-7.81,;-8.01,-9.21,;-6.86,-10.24,;-5.53,-9.47,;-5.85,-7.97,;-1.22,-5.79,;-1.22,-4.25,;-.13,-3.16,;1.66,-3.49,;1.66,-5.03,;.32,-5.79,;2.75,-6.12,;4.08,-6.89,;5.17,-5.8,;4.08,-4.71,;6.26,-4.71,;6.66,-6.2,;7.75,-5.11,;9.23,-5.51,;10.32,-4.42,;9.92,-2.93,;8.44,-2.53,;7.35,-3.62,;1.21,-6.12,;1.21,-4.58,;-.13,-6.88,)|
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n/an/a 300n/an/an/an/an/an/a



SHANGHAI DE NOVO PHARMATECH CO., LTD.

US Patent




US Patent US10202388 (2019)


Article DOI: 10.1021/jm061112p
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM347013
PNG
(US10202388, Compound 11A-2)
Show SMILES C[C@@]1(O)C2CC3CC1CC(C3)(C2)C(O)CC1c2ccccc2-c2cncn12 |r,wU:1.0,wD:1.1,TLB:11:9:6:1.3.4,2:1:6:9.10.8,2:1:9.11.8:6.5.4,12:9:1:6.5.4,THB:10:9:1:6.5.4,10:5:1:9.11.8,11:3:6:9.10.8,0:1:9.11.8:6.5.4,(5.5,-2.58,;5.18,-1.08,;6.65,-.61,;3.79,-.43,;3.77,1.97,;3.01,3.13,;4.35,2.36,;4.35,.82,;3.01,.05,;1.69,.82,;1.69,2.36,;2.58,-1.1,;.35,.05,;.35,-1.49,;-.98,.82,;-2.31,.05,;-3.72,.68,;-4.2,2.14,;-5.7,2.46,;-6.73,1.32,;-6.26,-.15,;-4.75,-.47,;-3.98,-1.8,;-4.14,-3.33,;-2.74,-3.96,;-1.71,-2.81,;-2.48,-1.48,)|
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SHANGHAI DE NOVO PHARMATECH CO., LTD.

US Patent




US Patent US10202388 (2019)


Article DOI: 10.1021/jm061112p
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50205731
PNG
(CHEMBL3967430)
Show SMILES CC1N(CCS(N)(=O)=O)S(=O)(=O)c2ccc(cc12)-c1c[nH]c2cc(F)ccc12
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n/an/a 309n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of TDO2 in human A172 cells assessed as kynurenine formation after overnight incubation


ACS Med Chem Lett 8: 11-13 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00458
BindingDB Entry DOI: 10.7270/Q2CZ395S
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50127159
PNG
(CHEMBL3628594)
Show SMILES OC(=O)c1ccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)cc1
Show InChI InChI=1S/C18H11N3O4/c22-16-12-3-1-2-4-13(12)17(23)15-14(16)19-20-21(15)9-10-5-7-11(8-6-10)18(24)25/h1-8H,9H2,(H,24,25)
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n/an/a 312n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay


J Med Chem 58: 7807-19 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9S7K
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM339928
PNG
(6-fluoro-3-(6-methylpyridin-3- yl)-1H-indole | US9...)
Show SMILES Cc1ccc(cn1)-c1c[nH]c2cc(F)ccc12
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iTeos Therapeutics

US Patent




US Patent US9758505 (2017)


Article DOI: 10.1021/jm0303857
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM339940
PNG
(5-(6-fluoro-1H-indol-3-yl)- N,N-dimethylpyridin-2-...)
Show SMILES CN(C)c1ccc(cn1)-c1c[nH]c2cc(F)ccc12
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iTeos Therapeutics

US Patent




US Patent US9758505 (2017)


Article DOI: 10.1021/jm0303857
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50126144
PNG
(CHEMBL3629569 | US10155972, Compound NewLink 1)
Show SMILES OC(CC1c2ccccc2-c2cncn12)C1CCCCC1
Show InChI InChI=1/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 398n/an/an/an/an/an/a



Iomet Pharma Ltd.

US Patent




US Patent US10155972 (2018)


Article DOI: 10.1016/j.bmcl.2005.12.090
BindingDB Entry DOI: 10.7270/Q2HT2RDS
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM311863
PNG
(US10155972, Compound Incyte 1)
Show SMILES Nc1nonc1\C(Nc1cc(F)cc(Cl)c1)=N/O
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Iomet Pharma Ltd.

US Patent




US Patent US10155972 (2018)


Article DOI: 10.1016/j.bmcl.2005.12.090
BindingDB Entry DOI: 10.7270/Q2HT2RDS
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM339957
PNG
(2-((5-(6-fluoro-1H-indol-3- yl)pyridin-2-yl)amino)...)
Show SMILES OCCNc1ccc(cn1)-c1c[nH]c2cc(F)ccc12
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iTeos Therapeutics

US Patent




US Patent US9758505 (2017)


Article DOI: 10.1021/jm0303857
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50126144
PNG
(CHEMBL3629569 | US10155972, Compound NewLink 1)
Show SMILES OC(CC1c2ccccc2-c2cncn12)C1CCCCC1
Show InChI InChI=1/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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Iomet Pharma Ltd.

US Patent




US Patent US10155972 (2018)


Article DOI: 10.1016/j.bmcl.2005.12.090
BindingDB Entry DOI: 10.7270/Q2HT2RDS
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM339955
PNG
(N1-(5-(6-fluoro-1H-indol-3- yl)pyridin-2-yl)-N2,N2...)
Show SMILES CN(C)CCNc1ccc(cn1)-c1c[nH]c2cc(F)ccc12
PDB

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n/an/a 540n/an/an/an/an/an/a



iTeos Therapeutics

US Patent




US Patent US9758505 (2017)


Article DOI: 10.1021/jm0303857
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM339941
PNG
(4-(5-(6-fluoro-1H-indol-3- yl)pyridin-2-yl)morphol...)
Show SMILES Fc1ccc2c(c[nH]c2c1)-c1ccc(nc1)N1CCOCC1
PDB

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n/an/a 540n/an/an/an/an/an/a



iTeos Therapeutics

US Patent




US Patent US9758505 (2017)


Article DOI: 10.1021/jm0303857
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM317222
PNG
(US9617272, Compound 68)
Show SMILES OC(CC1c2ccccc2-c2cnnn12)C1CCC(F)(F)CC1
PDB

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n/an/a 550n/an/an/an/an/an/a



NewLink Genetics Corporation

US Patent




US Patent US9617272 (2017)


Article DOI: 10.1021/jm0512600
BindingDB Entry DOI: 10.7270/Q2HD7XQN
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM317217
PNG
(US9617272, Compound 101)
Show SMILES C1c2cn[nH]c2-c2ccccc12
PDB

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n/an/a 550n/an/an/an/an/an/a



NewLink Genetics Corporation

US Patent




US Patent US9617272 (2017)


Article DOI: 10.1021/jm0512600
BindingDB Entry DOI: 10.7270/Q2HD7XQN
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM339929
PNG
(6-fluoro-3-(6-(piperidin-4- yloxy)pyridin-3-yl)-1H...)
Show SMILES Fc1ccc2c(c[nH]c2c1)-c1ccc(OC2CCNCC2)nc1
PDB

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n/an/a 560n/an/an/an/an/an/a



iTeos Therapeutics

US Patent




US Patent US9758505 (2017)


Article DOI: 10.1021/jm0303857
More data for this
Ligand-Target Pair
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