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Compile Data Set for Download or QSAR

Found 45 hits of ki data for polymerid = 50001412,50001415,50004803   
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
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


(Homo sapiens (Human))		BDBM50514041
PNG
(CHEMBL4452150)
Show SMILES CN(C)Cc1ccc2nc3C(=O)c4cc(F)ccc4-n3c(=O)c2c1
Show InChI InChI=1S/C18H14FN3O2/c1-21(2)9-10-3-5-14-12(7-10)18(24)22-15-6-4-11(19)8-13(15)16(23)17(22)20-14/h3-8H,9H2,1-2H3
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 90n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Mixed uncompetitive inhibition of recombinant human TDO expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant using varying concen...

J Med Chem 62: 9161-9174 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01079
BindingDB Entry DOI: 10.7270/Q27W6GJ0
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))		BDBM50514040
PNG
(CHEMBL4436480)
Show SMILES Fc1ccc-2c(c1)C(=O)c1nc3ccc(CN4CCNCC4)cc3c(=O)n-21
Show InChI InChI=1S/C20H17FN4O2/c21-13-2-4-17-15(10-13)18(26)19-23-16-3-1-12(9-14(16)20(27)25(17)19)11-24-7-5-22-6-8-24/h1-4,9-10,22H,5-8,11H2
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 120n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of recombinant human TDO expressed in Escherichia coli BL21 (DE3) assessed as assessed as inhibition constant using varying ...

J Med Chem 62: 9161-9174 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01079
BindingDB Entry DOI: 10.7270/Q27W6GJ0
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))		BDBM50514038
PNG
(CHEMBL4577825)
Show SMILES CC(C)(C)OC(=O)N1CCN(Cc2ccc3nc4C(=O)c5cc(F)ccc5-n4c(=O)c3c2)CC1
Show InChI InChI=1S/C25H25FN4O4/c1-25(2,3)34-24(33)29-10-8-28(9-11-29)14-15-4-6-19-17(12-15)23(32)30-20-7-5-16(26)13-18(20)21(31)22(30)27-19/h4-7,12-13H,8-11,14H2,1-3H3
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 130n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Mixed uncompetitive inhibition of recombinant human TDO expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant using varying concen...

J Med Chem 62: 9161-9174 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01079
BindingDB Entry DOI: 10.7270/Q27W6GJ0
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))		BDBM50514037
PNG
(CHEMBL4536439)
Show SMILES CN1CCN(CC1)c1ccc2nc3C(=O)c4cc(F)ccc4-n3c(=O)c2c1
Show InChI InChI=1S/C20H17FN4O2/c1-23-6-8-24(9-7-23)13-3-4-16-14(11-13)20(27)25-17-5-2-12(21)10-15(17)18(26)19(25)22-16/h2-5,10-11H,6-9H2,1H3
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 170n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Mixed uncompetitive inhibition of recombinant human TDO expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant using varying concen...

J Med Chem 62: 9161-9174 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01079
BindingDB Entry DOI: 10.7270/Q27W6GJ0
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))		BDBM50442991
PNG
(CHEMBL432537 | GNF-Pf-3777 | US10669273, Compound ...)
Show SMILES [O-][N+](=O)c1ccc-2c(c1)C(=O)c1nc3ccccc3c(=O)n-21
Show InChI InChI=1S/C15H7N3O4/c19-13-10-7-8(18(21)22)5-6-12(10)17-14(13)16-11-4-2-1-3-9(11)15(17)20/h1-7H
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 215n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of recombinant full length C-terminal His-tagged human TDO expressed in Escherichia coli using L-Trp as substrate after 30 m...

Eur J Med Chem 160: 133-145 (2018)


Article DOI: 10.1016/j.ejmech.2018.10.017
BindingDB Entry DOI: 10.7270/Q2GB27GB
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))		BDBM50606592
PNG
(CHEMBL5219838)
Show SMILES Nc1cc(Br)cc2[nH]ncc12
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 280n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00303
BindingDB Entry DOI: 10.7270/Q2474G0K
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))		BDBM50514035
PNG
(CHEMBL4437046)
Show SMILES CN1CCN(Cc2ccc3nc4C(=O)c5cc(F)ccc5-n4c(=O)c3c2)CC1
Show InChI InChI=1S/C21H19FN4O2/c1-24-6-8-25(9-7-24)12-13-2-4-17-15(10-13)21(28)26-18-5-3-14(22)11-16(18)19(27)20(26)23-17/h2-5,10-11H,6-9,12H2,1H3
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 310n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of recombinant human TDO expressed in Escherichia coli BL21 (DE3) assessed as assessed as inhibition constant using varying ...

J Med Chem 62: 9161-9174 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01079
BindingDB Entry DOI: 10.7270/Q27W6GJ0
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))		BDBM48009
PNG
(8-fluoranylindolo[2,1-b]quinazoline-6,12-dione | 8...)
Show SMILES Fc1ccc-2c(c1)C(=O)c1nc3ccccc3c(=O)n-21
Show InChI InChI=1S/C15H7FN2O2/c16-8-5-6-12-10(7-8)13(19)14-17-11-4-2-1-3-9(11)15(20)18(12)14/h1-7H
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 336n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of recombinant full length C-terminal His-tagged human TDO expressed in Escherichia coli using L-Trp as substrate after 30 m...

Eur J Med Chem 160: 133-145 (2018)


Article DOI: 10.1016/j.ejmech.2018.10.017
BindingDB Entry DOI: 10.7270/Q2GB27GB
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))		BDBM50514034
PNG
(CHEMBL4588805)
Show SMILES Fc1ccc-2c(c1)C(=O)c1nc3ccc(CN4CCOCC4)cc3c(=O)n-21
Show InChI InChI=1S/C20H16FN3O3/c21-13-2-4-17-15(10-13)18(25)19-22-16-3-1-12(9-14(16)20(26)24(17)19)11-23-5-7-27-8-6-23/h1-4,9-10H,5-8,11H2
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 340n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of recombinant human TDO expressed in Escherichia coli BL21 (DE3) assessed as assessed as inhibition constant using varying ...

J Med Chem 62: 9161-9174 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01079
BindingDB Entry DOI: 10.7270/Q27W6GJ0
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))		BDBM50442987
PNG
(8-Bromotryptanthrin | CHEMBL72165)
Show SMILES Brc1ccc-2c(c1)C(=O)c1nc3ccccc3c(=O)n-21
Show InChI InChI=1S/C15H7BrN2O2/c16-8-5-6-12-10(7-8)13(19)14-17-11-4-2-1-3-9(11)15(20)18(12)14/h1-7H
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 356n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of recombinant full length C-terminal His-tagged human TDO expressed in Escherichia coli using L-Trp as substrate after 30 m...

Eur J Med Chem 160: 133-145 (2018)


Article DOI: 10.1016/j.ejmech.2018.10.017
BindingDB Entry DOI: 10.7270/Q2GB27GB
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))		BDBM50200540
PNG
(CHEMBL3972619)
Show SMILES Oc1ccc(CNc2cc(Br)cc3[nH]ncc23)cc1
Show InChI InChI=1S/C14H12BrN3O/c15-10-5-13(12-8-17-18-14(12)6-10)16-7-9-1-3-11(19)4-2-9/h1-6,8,16,19H,7H2,(H,17,18)
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 390n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00303
BindingDB Entry DOI: 10.7270/Q2474G0K
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))		BDBM50514043
PNG
(CHEMBL4545004)
Show SMILES CN1CCN(Cc2ccc3nc4C(=O)c5ccccc5-n4c(=O)c3c2)CC1
Show InChI InChI=1S/C21H20N4O2/c1-23-8-10-24(11-9-23)13-14-6-7-17-16(12-14)21(27)25-18-5-3-2-4-15(18)19(26)20(25)22-17/h2-7,12H,8-11,13H2,1H3
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 420n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Mixed uncompetitive inhibition of recombinant human TDO expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant using varying concen...

J Med Chem 62: 9161-9174 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01079
BindingDB Entry DOI: 10.7270/Q27W6GJ0
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))		BDBM50240612
PNG
(CHEMBL306946 | GNF-PF-2691 | Indolo[2,1-b]quinazol...)
Show SMILES O=C1c2ccccc2-n2c1nc1ccccc1c2=O
Show InChI InChI=1S/C15H8N2O2/c18-13-10-6-2-4-8-12(10)17-14(13)16-11-7-3-1-5-9(11)15(17)19/h1-8H
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 581n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of recombinant full length C-terminal His-tagged human TDO expressed in Escherichia coli using L-Trp as substrate after 30 m...

Eur J Med Chem 160: 133-145 (2018)


Article DOI: 10.1016/j.ejmech.2018.10.017
BindingDB Entry DOI: 10.7270/Q2GB27GB
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))		BDBM50514032
PNG
(CHEMBL4471831)
Show SMILES Fc1ccc-2c(c1)C(=O)c1nc3ccc(cc3c(=O)n-21)N1CCNCC1
Show InChI InChI=1S/C19H15FN4O2/c20-11-1-4-16-14(9-11)17(25)18-22-15-3-2-12(23-7-5-21-6-8-23)10-13(15)19(26)24(16)18/h1-4,9-10,21H,5-8H2
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 670n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Mixed uncompetitive inhibition of recombinant human TDO expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant using varying concen...

J Med Chem 62: 9161-9174 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01079
BindingDB Entry DOI: 10.7270/Q27W6GJ0
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))		BDBM50604731
PNG
(CHEMBL5204091)
Show SMILES CC(=O)OCc1coc-2c1C(=O)C(=O)c1c-2ccc2c1C=CC(=O)C2(C)C |c:23|
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 730n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114294
BindingDB Entry DOI: 10.7270/Q2JW8JZR
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))		BDBM50442994
PNG
(CHEMBL312537 | US10669273, Compound 5b)
Show SMILES Cc1ccc-2c(c1)C(=O)c1nc3ccccc3c(=O)n-21
Show InChI InChI=1S/C16H10N2O2/c1-9-6-7-13-11(8-9)14(19)15-17-12-5-3-2-4-10(12)16(20)18(13)15/h2-8H,1H3
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 834n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Mixed type uncompetitive inhibition of recombinant full length C-terminal His-tagged human TDO expressed in Escherichia coli using L-Trp as substrate...

Eur J Med Chem 160: 133-145 (2018)


Article DOI: 10.1016/j.ejmech.2018.10.017
BindingDB Entry DOI: 10.7270/Q2GB27GB
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))		BDBM50442995
PNG
(CHEMBL3086870)
Show SMILES Fc1ccc2nc3C(=O)c4ccccc4-n3c(=O)c2c1
Show InChI InChI=1S/C15H7FN2O2/c16-8-5-6-11-10(7-8)15(20)18-12-4-2-1-3-9(12)13(19)14(18)17-11/h1-7H
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 876n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Mixed type uncompetitive inhibition of recombinant full length C-terminal His-tagged human TDO expressed in Escherichia coli using L-Trp as substrate...

Eur J Med Chem 160: 133-145 (2018)


Article DOI: 10.1016/j.ejmech.2018.10.017
BindingDB Entry DOI: 10.7270/Q2GB27GB
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))		BDBM50442988
PNG
(CHEMBL3087009)
Show SMILES Fc1ccc-2c(c1)C(=O)c1nc3ccc(F)cc3c(=O)n-21
Show InChI InChI=1S/C15H6F2N2O2/c16-7-1-3-11-9(5-7)15(21)19-12-4-2-8(17)6-10(12)13(20)14(19)18-11/h1-6H
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 1.00E+3n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Mixed type uncompetitive inhibition of recombinant full length C-terminal His-tagged human TDO expressed in Escherichia coli using L-Trp as substrate...

Eur J Med Chem 160: 133-145 (2018)


Article DOI: 10.1016/j.ejmech.2018.10.017
BindingDB Entry DOI: 10.7270/Q2GB27GB
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))		BDBM50590775
PNG
(CHEMBL1990305)
Show SMILES CC(C(=O)c1ccc(O)cc1)C1(O)C(=O)Nc2c1cc(Cl)cc2Cl
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>1.00E+3n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114625
BindingDB Entry DOI: 10.7270/Q2JW8JVD
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))		BDBM50514036
PNG
(CHEMBL4468741)
Show SMILES CN(C)c1ccc2nc3C(=O)c4cc(F)ccc4-n3c(=O)c2c1
Show InChI InChI=1S/C17H12FN3O2/c1-20(2)10-4-5-13-11(8-10)17(23)21-14-6-3-9(18)7-12(14)15(22)16(21)19-13/h3-8H,1-2H3
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 1.24E+3n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of recombinant human TDO expressed in Escherichia coli BL21 (DE3) assessed as assessed as inhibition constant using varying ...

J Med Chem 62: 9161-9174 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01079
BindingDB Entry DOI: 10.7270/Q27W6GJ0
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))		BDBM50514042
PNG
(CHEMBL4578338)
Show SMILES Fc1ccc-2c(c1)C(=O)c1nc3ccc(cc3c(=O)n-21)N1CCCCC1
Show InChI InChI=1S/C20H16FN3O2/c21-12-4-7-17-15(10-12)18(25)19-22-16-6-5-13(23-8-2-1-3-9-23)11-14(16)20(26)24(17)19/h4-7,10-11H,1-3,8-9H2
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 1.56E+3n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of recombinant human TDO expressed in Escherichia coli BL21 (DE3) assessed as assessed as inhibition constant using varying ...

J Med Chem 62: 9161-9174 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01079
BindingDB Entry DOI: 10.7270/Q27W6GJ0
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))		BDBM50514039
PNG
(CHEMBL4584081)
Show SMILES O=C1c2ccccc2-n2c1nc1ccc(cc1c2=O)N1CCOCC1
Show InChI InChI=1S/C19H15N3O3/c23-17-13-3-1-2-4-16(13)22-18(17)20-15-6-5-12(11-14(15)19(22)24)21-7-9-25-10-8-21/h1-6,11H,7-10H2
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 2.36E+3n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of recombinant human TDO expressed in Escherichia coli BL21 (DE3) assessed as assessed as inhibition constant using varying ...

J Med Chem 62: 9161-9174 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01079
BindingDB Entry DOI: 10.7270/Q27W6GJ0
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))		BDBM50562501
PNG
(CHEMBL1970485)
Show SMILES OC1(C(C(=O)c2ccccc2)c2ccccc2)C(=O)Nc2c1cc(Cl)cc2Cl
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 4.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human TDO expressed in Escherichia coli Rosetta (DE3) pLysS incubated for 20 mins by Dixon plot analysis

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00925
BindingDB Entry DOI: 10.7270/Q28D010N
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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 5.50E+3n/an/an/an/an/an/an/an/a



Xihua University

Curated by ChEMBL


Assay Description
Inhibition of TDO (unknown origin)

Bioorg Med Chem 27: 1087-1098 (2019)


Article DOI: 10.1016/j.bmc.2019.02.014
BindingDB Entry DOI: 10.7270/Q2G73J3G
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



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDO expressed in Escherichia coli using L-Trp as substrate after 10 to 60 mins

Eur J Med Chem 160: 133-145 (2018)


Article DOI: 10.1016/j.ejmech.2018.10.017
BindingDB Entry DOI: 10.7270/Q2GB27GB
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))		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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 7.47E+3n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of recombinant full length C-terminal His-tagged human TDO expressed in Escherichia coli using L-Trp as substrate after 30 m...

Eur J Med Chem 160: 133-145 (2018)


Article DOI: 10.1016/j.ejmech.2018.10.017
BindingDB Entry DOI: 10.7270/Q2GB27GB
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))		BDBM50442989
PNG
(CHEMBL3087010)
Show SMILES Clc1cccc-2c1C(=O)c1nc3ccccc3c(=O)n-21
Show InChI InChI=1S/C15H7ClN2O2/c16-9-5-3-7-11-12(9)13(19)14-17-10-6-2-1-4-8(10)15(20)18(11)14/h1-7H
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 8.41E+3n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of recombinant full length C-terminal His-tagged human TDO expressed in Escherichia coli using L-Trp as substrate after 30 m...

Eur J Med Chem 160: 133-145 (2018)


Article DOI: 10.1016/j.ejmech.2018.10.017
BindingDB Entry DOI: 10.7270/Q2GB27GB
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))		BDBM50520736
PNG
(CHEMBL483206 | NSC-36398)
Show SMILES OC1C(Oc2cc(O)c(O)cc2C1=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H12O7/c16-8-2-1-6(3-9(8)17)15-14(21)13(20)7-4-10(18)11(19)5-12(7)22-15/h1-5,14-19,21H
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 1.60E+4n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of TDO (unknown origin)

Eur J Med Chem 160: 133-145 (2018)


Article DOI: 10.1016/j.ejmech.2018.10.017
BindingDB Entry DOI: 10.7270/Q2GB27GB
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))		BDBM50514033
PNG
(CHEMBL4471895)
Show SMILES CN1CCN(CC1)c1ccc2nc3C(=O)c4ccccc4-n3c(=O)c2c1
Show InChI InChI=1S/C20H18N4O2/c1-22-8-10-23(11-9-22)13-6-7-16-15(12-13)20(26)24-17-5-3-2-4-14(17)18(25)19(24)21-16/h2-7,12H,8-11H2,1H3
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 1.80E+4n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of recombinant human TDO expressed in Escherichia coli BL21 (DE3) assessed as assessed as inhibition constant using varying ...

J Med Chem 62: 9161-9174 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01079
BindingDB Entry DOI: 10.7270/Q27W6GJ0
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))		BDBM50126143
PNG
(Epacadostat | INCB-024360)
Show SMILES NS(=O)(=O)NCCNc1nonc1\C(Nc1ccc(F)c(Br)c1)=N\O
Show InChI InChI=1S/C11H13BrFN7O4S/c12-7-5-6(1-2-8(7)13)17-11(18-21)9-10(20-24-19-9)15-3-4-16-25(14,22)23/h1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23)
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 2.17E+4n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of recombinant human TDO expressed in Escherichia coli BL21 (DE3) assessed as assessed as inhibition constant using varying ...

J Med Chem 62: 9161-9174 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01079
BindingDB Entry DOI: 10.7270/Q27W6GJ0
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))		BDBM50126143
PNG
(Epacadostat | INCB-024360)
Show SMILES NS(=O)(=O)NCCNc1nonc1\C(Nc1ccc(F)c(Br)c1)=N\O
Show InChI InChI=1S/C11H13BrFN7O4S/c12-7-5-6(1-2-8(7)13)17-11(18-21)9-10(20-24-19-9)15-3-4-16-25(14,22)23/h1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23)
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 2.17E+4n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of recombinant full length C-terminal His-tagged human TDO expressed in Escherichia coli using L-Trp as substrate after 30 m...

Eur J Med Chem 160: 133-145 (2018)


Article DOI: 10.1016/j.ejmech.2018.10.017
BindingDB Entry DOI: 10.7270/Q2GB27GB
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))		BDBM50442990
PNG
(CHEMBL1276265)
Show SMILES Clc1ccc2C(=O)c3nc4ccccc4c(=O)n3-c2c1
Show InChI InChI=1S/C15H7ClN2O2/c16-8-5-6-10-12(7-8)18-14(13(10)19)17-11-4-2-1-3-9(11)15(18)20/h1-7H
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 4.27E+4n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Mixed type uncompetitive inhibition of recombinant full length C-terminal His-tagged human TDO expressed in Escherichia coli using L-Trp as substrate...

Eur J Med Chem 160: 133-145 (2018)


Article DOI: 10.1016/j.ejmech.2018.10.017
BindingDB Entry DOI: 10.7270/Q2GB27GB
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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