BDBM50421072 CHEMBL2087863

SMILES: CC#CCn1c(=O)n(CC2CC2)c2nn(Cc3ccnc4ccc(Cl)cc34)c(-c3cc(cn3C)C#N)c2c1=O

InChI Key: InChIKey=UJDBRHPQSJFJTH-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 = 50421072   

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
Glutamate racemase (Helicobacter pylori J99)	BDBM50421072 (CHEMBL2087863) Show SMILES CC#CCn1c(=O)n(CC2CC2)c2nn(Cc3ccnc4ccc(Cl)cc34)c(-c3cc(cn3C)C#N)c2c1=O |(10.14,-38.47,;10.15,-40.01,;10.16,-41.56,;10.17,-43.1,;11.5,-43.86,;11.5,-45.4,;10.17,-46.17,;12.83,-46.16,;12.83,-47.7,;11.5,-48.47,;9.96,-48.48,;10.73,-49.82,;14.16,-45.4,;15.63,-45.88,;16.54,-44.63,;18.08,-44.63,;18.85,-45.97,;18.07,-47.3,;18.84,-48.63,;20.38,-48.63,;21.15,-47.28,;22.68,-47.28,;23.44,-45.95,;22.66,-44.62,;23.42,-43.28,;21.13,-44.64,;20.38,-45.96,;15.63,-43.39,;16.43,-42.07,;17.96,-41.94,;18.31,-40.44,;16.99,-39.64,;15.82,-40.65,;14.32,-40.31,;19.72,-39.84,;21.14,-39.23,;14.16,-43.86,;12.83,-43.08,;12.83,-41.54,)| Show InChI InChI=1S/C29H24ClN7O2/c1-3-4-11-35-28(38)25-26(24-12-19(14-31)15-34(24)2)37(33-27(25)36(29(35)39)16-18-5-6-18)17-20-9-10-32-23-8-7-21(30)13-22(20)23/h7-10,12-13,15,18H,5-6,11,16-17H2,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	74	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Helicobacter pylori J99 glutamate racemase				Bioorg Med Chem Lett 22: 5600-7 (2012) Article DOI: 10.1016/j.bmcl.2012.07.004 BindingDB Entry DOI: 10.7270/Q2NZ88XM
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