Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for entry = 50048133   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Tryptophan 2,3-dioxygenase (Homo sapiens (Human))	BDBM50205741 (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)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/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 (CHEMBL3941937) Show SMILES C[C@H]1NS(=O)(=O)c2ccc(cc12)-c1c[nH]c2cc(F)ccc12 |r| 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	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50205739 (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	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50205803 (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)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	58	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50205740 (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)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	71	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50205731 (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)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	309	n/a	n/a	n/a	n/a	n/a	n/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