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PubMed code 28105265

Compile data set for download or QSAR
Found 6 hits of Enzyme Inhibition Constant Data   
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


(Homo sapiens)
BDBM50205741
PNG
(CHEMBL3947656)
Show SMILES CC1N(CC(N)=O)S(=O)(=O)c2ccc(cc12)-c1c[nH]c2cc(F)ccc12
Show InChI InChI=1S/C18H16FN3O3S/c1-10-14-6-11(15-8-21-16-7-12(19)3-4-13(15)16)2-5-17(14)26(24,25)22(10)9-18(20)23/h2-8,10,21H,9H2,1H3,(H2,20,23)
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PubMed
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)
BDBM50205695
PNG
(CHEMBL3941937)
Show SMILES C[C@H]1NS(=O)(=O)c2ccc(cc12)-c1c[nH]c2cc(F)ccc12
Show InChI InChI=1S/C16H13FN2O2S/c1-9-13-6-10(2-5-16(13)22(20,21)19-9)14-8-18-15-7-11(17)3-4-12(14)15/h2-9,18-19H,1H3/t9-/m1/s1
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PubMed
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)
BDBM50205739
PNG
(CHEMBL3913964)
Show SMILES OCC1NS(=O)(=O)c2ccc(cc12)-c1c[nH]c2cc(F)ccc12
Show InChI InChI=1S/C16H13FN2O3S/c17-10-2-3-11-13(7-18-14(11)6-10)9-1-4-16-12(5-9)15(8-20)19-23(16,21)22/h1-7,15,18-20H,8H2
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PubMed
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)
BDBM50205803
PNG
(CHEMBL3975938)
Show SMILES CC1N(CC2(C)COC(=O)N2)S(=O)(=O)c2ccc(cc12)-c1c[nH]c2cc(F)ccc12
Show InChI InChI=1S/C21H20FN3O4S/c1-12-16-7-13(17-9-23-18-8-14(22)4-5-15(17)18)3-6-19(16)30(27,28)25(12)10-21(2)11-29-20(26)24-21/h3-9,12,23H,10-11H2,1-2H3,(H,24,26)
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PubMed
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)
BDBM50205740
PNG
(CHEMBL3937796)
Show SMILES CNC(=O)CCN1C(C)c2cc(ccc2S1(=O)=O)-c1c[nH]c2cc(F)ccc12
Show InChI InChI=1S/C20H20FN3O3S/c1-12-16-9-13(17-11-23-18-10-14(21)4-5-15(17)18)3-6-19(16)28(26,27)24(12)8-7-20(25)22-2/h3-6,9-12,23H,7-8H2,1-2H3,(H,22,25)
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PubMed
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)
BDBM50205731
PNG
(CHEMBL3967430)
Show SMILES CC1N(CCS(N)(=O)=O)S(=O)(=O)c2ccc(cc12)-c1c[nH]c2cc(F)ccc12
Show InChI InChI=1S/C18H18FN3O4S2/c1-11-15-8-12(16-10-21-17-9-13(19)3-4-14(16)17)2-5-18(15)28(25,26)22(11)6-7-27(20,23)24/h2-5,8-11,21H,6-7H2,1H3,(H2,20,23,24)
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PubMed
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
* indicates data uncertainty>20%