BDBM50351204 CHEMBL1818381

SMILES: OC(=O)c1cn(C2CC2)c2cc(c(F)cc2c1[O-])=[N+]1CCN(CC1)C(=O)CC[N+]([O-])=O

InChI Key: InChIKey=XJPQKLJJDPCGAQ-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 = 50351204   

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
Isocitrate lyase (ICL) (Mycobacterium tuberculosis)	BDBM50351204 (CHEMBL1818381) Show SMILES OC(=O)c1cn(C2CC2)c2cc(c(F)cc2c1[O-])=[N+]1CCN(CC1)C(=O)CC[N+]([O-])=O |(34.07,-7.8,;32.75,-7.01,;32.77,-5.47,;31.4,-7.76,;31.38,-9.3,;30.04,-10.05,;30.02,-11.59,;29.24,-12.91,;30.78,-12.94,;28.72,-9.27,;27.4,-10.02,;26.06,-9.25,;26.07,-7.72,;24.74,-6.94,;27.4,-6.95,;28.74,-7.73,;30.08,-6.97,;30.09,-5.43,;24.73,-10.02,;24.72,-11.56,;23.38,-12.33,;22.05,-11.54,;22.04,-10,;23.39,-9.23,;20.7,-12.31,;20.7,-13.86,;19.37,-11.54,;18.03,-12.31,;16.69,-11.54,;16.68,-10,;15.34,-12.31,)| Show InChI InChI=1S/C20H21FN4O6/c21-15-9-13-16(24(12-1-2-12)11-14(19(13)27)20(28)29)10-17(15)22-5-7-23(8-6-22)18(26)3-4-25(30)31/h9-12H,1-8H2,(H,28,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology and Science-Pilani Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis isocitrate lyase				Bioorg Med Chem Lett 21: 5149-54 (2011) Article DOI: 10.1016/j.bmcl.2011.07.062 BindingDB Entry DOI: 10.7270/Q20002GQ
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