BDBM50339493 (+/-)-6-Ethyl-6-[4-[(3-chloro-4-fluorophenylthio)methyl]-phenyl]-6,7-dihydrobenzo[b]pyrrolo[1,2-d][1,4]oxazepin-7-one::CHEMBL1688576

SMILES: CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccc(CSc2ccc(F)c(Cl)c2)cc1

InChI Key: InChIKey=QNVHNISOXAYNGS-UHFFFAOYSA-N

Data: 1 IC50

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 1 hit for monomerid = 50339493   

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
Adenosine kinase (Homo sapiens (Human))	BDBM50339493 ((+/-)-6-Ethyl-6-[4-[(3-chloro-4-fluorophenylthio)m...) Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccc(CSc2ccc(F)c(Cl)c2)cc1 Show InChI InChI=1S/C27H21ClFNO2S/c1-2-27(26(31)24-7-5-15-30(24)23-6-3-4-8-25(23)32-27)19-11-9-18(10-12-19)17-33-20-13-14-22(29)21(28)16-20/h3-16H,2,17H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universita` di Siena Curated by ChEMBL					Assay Description Inhibition of human adenosine kinase				J Med Chem 54: 1401-20 (2011) Article DOI: 10.1021/jm101438u BindingDB Entry DOI: 10.7270/Q2XD120B
					More data for this Ligand-Target Pair