BDBM50529361 CHEMBL4515137::US10988487, Example 52

SMILES: OCCNC(=O)CNc1nonc1\C(N[C@H]1Cc2ccc(F)cc12)=N\O

InChI Key: InChIKey=OLPQNOYGDGMZSU-NSHDSACASA-N

Data: 9 IC50  1 EC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 50529361   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Tryptophan 2,3-dioxygenase (Homo sapiens (Human))	BDBM50529361 (CHEMBL4515137 | US10988487, Example 52) Show SMILES OCCNC(=O)CNc1nonc1\C(N[C@H]1Cc2ccc(F)cc12)=N\O |r| Show InChI InChI=1S/C15H17FN6O4/c16-9-2-1-8-5-11(10(8)6-9)19-15(20-25)13-14(22-26-21-13)18-7-12(24)17-3-4-23/h1-2,6,11,23,25H,3-5,7H2,(H,17,24)(H,18,22)(H,19,20)/t11-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co., Inc. Curated by ChEMBL					Assay Description Inhibition of TDO in human SW480 cells incubated for 48 hrs using L-tryptophan as substrate by fluorescence based assay				ACS Med Chem Lett 10: 1530-1536 (2019) Article DOI: 10.1021/acsmedchemlett.9b00344
					More data for this Ligand-Target Pair
Cytochrome P450 4B1 (Homo sapiens)	BDBM50529361 (CHEMBL4515137 | US10988487, Example 52) Show SMILES OCCNC(=O)CNc1nonc1\C(N[C@H]1Cc2ccc(F)cc12)=N\O |r| Show InChI InChI=1S/C15H17FN6O4/c16-9-2-1-8-5-11(10(8)6-9)19-15(20-25)13-14(22-26-21-13)18-7-12(24)17-3-4-23/h1-2,6,11,23,25H,3-5,7H2,(H,17,24)(H,18,22)(H,19,20)/t11-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co., Inc. Curated by ChEMBL					Assay Description Inhibition of CYP450 (unknown origin)				ACS Med Chem Lett 10: 1530-1536 (2019) Article DOI: 10.1021/acsmedchemlett.9b00344
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Mus musculus)	BDBM50529361 (CHEMBL4515137 | US10988487, Example 52) Show SMILES OCCNC(=O)CNc1nonc1\C(N[C@H]1Cc2ccc(F)cc12)=N\O |r| Show InChI InChI=1S/C15H17FN6O4/c16-9-2-1-8-5-11(10(8)6-9)19-15(20-25)13-14(22-26-21-13)18-7-12(24)17-3-4-23/h1-2,6,11,23,25H,3-5,7H2,(H,17,24)(H,18,22)(H,19,20)/t11-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co., Inc. Curated by ChEMBL					Assay Description Inhibition of mouse IDO1 preincubated for 30 mins followed by substrate tryptophan addition and measured after 60 mins by fluorescence based assay				ACS Med Chem Lett 10: 1530-1536 (2019) Article DOI: 10.1021/acsmedchemlett.9b00344
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase (Homo sapiens (Human))	BDBM50529361 (CHEMBL4515137 | US10988487, Example 52) Show SMILES OCCNC(=O)CNc1nonc1\C(N[C@H]1Cc2ccc(F)cc12)=N\O |r| Show InChI InChI=1S/C15H17FN6O4/c16-9-2-1-8-5-11(10(8)6-9)19-15(20-25)13-14(22-26-21-13)18-7-12(24)17-3-4-23/h1-2,6,11,23,25H,3-5,7H2,(H,17,24)(H,18,22)(H,19,20)/t11-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	81	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co., Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant His-tagged IDO1 (unknown origin) expressed in Escherichia coli preincubated for 30 mins followed by substrate tryptophan ad...				ACS Med Chem Lett 10: 1530-1536 (2019) Article DOI: 10.1021/acsmedchemlett.9b00344
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase (Homo sapiens (Human))	BDBM50529361 (CHEMBL4515137 | US10988487, Example 52) Show SMILES OCCNC(=O)CNc1nonc1\C(N[C@H]1Cc2ccc(F)cc12)=N\O |r| Show InChI InChI=1S/C15H17FN6O4/c16-9-2-1-8-5-11(10(8)6-9)19-15(20-25)13-14(22-26-21-13)18-7-12(24)17-3-4-23/h1-2,6,11,23,25H,3-5,7H2,(H,17,24)(H,18,22)(H,19,20)/t11-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	US Patent	n/a	n/a	65.3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 μM delta aminole...				US Patent US10988487 (2021)
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase (Homo sapiens (Human))	BDBM50529361 (CHEMBL4515137 | US10988487, Example 52) Show SMILES OCCNC(=O)CNc1nonc1\C(N[C@H]1Cc2ccc(F)cc12)=N\O |r| Show InChI InChI=1S/C15H17FN6O4/c16-9-2-1-8-5-11(10(8)6-9)19-15(20-25)13-14(22-26-21-13)18-7-12(24)17-3-4-23/h1-2,6,11,23,25H,3-5,7H2,(H,17,24)(H,18,22)(H,19,20)/t11-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co., Inc. Curated by ChEMBL					Assay Description Inhibition of IDO1 in human whole blood stimulated with IFNgamma/LPS assessed as unbound potency using L-tryptophan/kynurenine as substrate incubated...				ACS Med Chem Lett 10: 1530-1536 (2019) Article DOI: 10.1021/acsmedchemlett.9b00344
					More data for this Ligand-Target Pair
Pregnane X receptor (Homo sapiens (Human))	BDBM50529361 (CHEMBL4515137 | US10988487, Example 52) Show SMILES OCCNC(=O)CNc1nonc1\C(N[C@H]1Cc2ccc(F)cc12)=N\O |r| Show InChI InChI=1S/C15H17FN6O4/c16-9-2-1-8-5-11(10(8)6-9)19-15(20-25)13-14(22-26-21-13)18-7-12(24)17-3-4-23/h1-2,6,11,23,25H,3-5,7H2,(H,17,24)(H,18,22)(H,19,20)/t11-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a
Merck & Co., Inc. Curated by ChEMBL					Assay Description Activation of PXR (unknown origin)				ACS Med Chem Lett 10: 1530-1536 (2019) Article DOI: 10.1021/acsmedchemlett.9b00344
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Rattus norvegicus)	BDBM50529361 (CHEMBL4515137 | US10988487, Example 52) Show SMILES OCCNC(=O)CNc1nonc1\C(N[C@H]1Cc2ccc(F)cc12)=N\O |r| Show InChI InChI=1S/C15H17FN6O4/c16-9-2-1-8-5-11(10(8)6-9)19-15(20-25)13-14(22-26-21-13)18-7-12(24)17-3-4-23/h1-2,6,11,23,25H,3-5,7H2,(H,17,24)(H,18,22)(H,19,20)/t11-/m0/s1	Reactome pathway UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	59	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co., Inc. Curated by ChEMBL					Assay Description Inhibition of rat IDO1 preincubated for 30 mins followed by substrate tryptophan addition and measured after 60 mins by fluorescence based assay				ACS Med Chem Lett 10: 1530-1536 (2019) Article DOI: 10.1021/acsmedchemlett.9b00344
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase (Homo sapiens (Human))	BDBM50529361 (CHEMBL4515137 | US10988487, Example 52) Show SMILES OCCNC(=O)CNc1nonc1\C(N[C@H]1Cc2ccc(F)cc12)=N\O |r| Show InChI InChI=1S/C15H17FN6O4/c16-9-2-1-8-5-11(10(8)6-9)19-15(20-25)13-14(22-26-21-13)18-7-12(24)17-3-4-23/h1-2,6,11,23,25H,3-5,7H2,(H,17,24)(H,18,22)(H,19,20)/t11-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	49	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co., Inc. Curated by ChEMBL					Assay Description Inhibition of IDO1 in human HeLa cells stimulated with IFNgamma using L-tryptophan as substrate incubated for 48 hrs by fluorescence based assay				ACS Med Chem Lett 10: 1530-1536 (2019) Article DOI: 10.1021/acsmedchemlett.9b00344
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase (Homo sapiens (Human))	BDBM50529361 (CHEMBL4515137 | US10988487, Example 52) Show SMILES OCCNC(=O)CNc1nonc1\C(N[C@H]1Cc2ccc(F)cc12)=N\O |r| Show InChI InChI=1S/C15H17FN6O4/c16-9-2-1-8-5-11(10(8)6-9)19-15(20-25)13-14(22-26-21-13)18-7-12(24)17-3-4-23/h1-2,6,11,23,25H,3-5,7H2,(H,17,24)(H,18,22)(H,19,20)/t11-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	249	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co., Inc. Curated by ChEMBL					Assay Description Inhibition of IDO1 in human whole blood stimulated with IFNgamma/LPS using L-tryptophan/kynurenine as substrate incubated for 15 mins followed by IFN...				ACS Med Chem Lett 10: 1530-1536 (2019) Article DOI: 10.1021/acsmedchemlett.9b00344
					More data for this Ligand-Target Pair