BDBM50131813 CHEMBL3634599

SMILES: CC(Oc1cc2oc(=O)n(CCC(O)=O)c2cc1Cl)c1ccccn1

InChI Key: InChIKey=PVGOQRJICUIPTG-UHFFFAOYSA-N

Data: 4 IC50

PDB links: 1 PDB ID matches this monomer.

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 4 hits for monomerid = 50131813   

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
Kynurenine 3-monooxygenase (Homo sapiens (Human))	BDBM50131813 (CHEMBL3634599) Show SMILES CC(Oc1cc2oc(=O)n(CCC(O)=O)c2cc1Cl)c1ccccn1 Show InChI InChI=1S/C17H15ClN2O5/c1-10(12-4-2-3-6-19-12)24-14-9-15-13(8-11(14)18)20(17(23)25-15)7-5-16(21)22/h2-4,6,8-10H,5,7H2,1H3,(H,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	4	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 kynurenine monooxygenase (unknown origin) by MS rapidfire assay				ACS Med Chem Lett 6: 954-5 (2015) BindingDB Entry DOI: 10.7270/Q2P55QBM
					More data for this Ligand-Target Pair
Kynurenine 3-monooxygenase (Homo sapiens (Human))	BDBM50131813 (CHEMBL3634599) Show SMILES CC(Oc1cc2oc(=O)n(CCC(O)=O)c2cc1Cl)c1ccccn1 Show InChI InChI=1S/C17H15ClN2O5/c1-10(12-4-2-3-6-19-12)24-14-9-15-13(8-11(14)18)20(17(23)25-15)7-5-16(21)22/h2-4,6,8-10H,5,7H2,1H3,(H,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	3.20	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of full length human KMO expressed in HEK293 cells using kynurenine as substrate measured after 20 hrs by LC-MS/MS analysis				J Med Chem 60: 3383-3404 (2017) Article DOI: 10.1021/acs.jmedchem.7b00055 BindingDB Entry DOI: 10.7270/Q26112SB
					More data for this Ligand-Target Pair
Kynurenine 3-monooxygenase (Homo sapiens (Human))	BDBM50131813 (CHEMBL3634599) Show SMILES CC(Oc1cc2oc(=O)n(CCC(O)=O)c2cc1Cl)c1ccccn1 Show InChI InChI=1S/C17H15ClN2O5/c1-10(12-4-2-3-6-19-12)24-14-9-15-13(8-11(14)18)20(17(23)25-15)7-5-16(21)22/h2-4,6,8-10H,5,7H2,1H3,(H,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of KMO in human primary hepatocytes using kynurenine as substrate measured after overnight incubation by LC-MS/MS analysis				J Med Chem 60: 3383-3404 (2017) Article DOI: 10.1021/acs.jmedchem.7b00055 BindingDB Entry DOI: 10.7270/Q26112SB
					More data for this Ligand-Target Pair
Kynurenine 3-monooxygenase (Homo sapiens (Human))	BDBM50131813 (CHEMBL3634599) Show SMILES CC(Oc1cc2oc(=O)n(CCC(O)=O)c2cc1Cl)c1ccccn1 Show InChI InChI=1S/C17H15ClN2O5/c1-10(12-4-2-3-6-19-12)24-14-9-15-13(8-11(14)18)20(17(23)25-15)7-5-16(21)22/h2-4,6,8-10H,5,7H2,1H3,(H,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	126	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of full length human KMO expressed in HEK293 cells using kynurenine as substrate measured after 20 hrs by LC-MS/MS analysis				J Med Chem 60: 3383-3404 (2017) Article DOI: 10.1021/acs.jmedchem.7b00055 BindingDB Entry DOI: 10.7270/Q26112SB
					More data for this Ligand-Target Pair