BDBM17912 4-{[(2S,4S)-1-[2-(3-chloro-4-{[(2-chlorophenyl)carbamoyl]amino}phenyl)acetyl]-4-fluoropyrrolidin-2-yl]methoxy}benzoic acid::benzoic acid derivative, 12m

SMILES: OC(=O)c1ccc(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2ccc(NC(=O)Nc3ccccc3Cl)c(Cl)c2)cc1

InChI Key: InChIKey=REDKKVINILPCFB-OALUTQOASA-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 = 17912   

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
Integrin alpha4beta1 (VLA-4) (Homo sapiens (Human))	BDBM17912 (4-{[(2S,4S)-1-[2-(3-chloro-4-{[(2-chlorophenyl)car...) Show SMILES OC(=O)c1ccc(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2ccc(NC(=O)Nc3ccccc3Cl)c(Cl)c2)cc1 |r| Show InChI InChI=1S/C27H24Cl2FN3O5/c28-21-3-1-2-4-23(21)31-27(37)32-24-10-5-16(11-22(24)29)12-25(34)33-14-18(30)13-19(33)15-38-20-8-6-17(7-9-20)26(35)36/h1-11,18-19H,12-15H2,(H,35,36)(H2,31,32,37)/t18-,19-/m0/s1	PDB B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	7.5	22
Daiichi Pharmaceutical					Assay Description The 4B4 cells expressing VLA-4 were distributed into each well of a 96-well culture plate for 2 days. Compound and Eu-labeled Human VCAM-1/Fc Chimera...				Bioorg Med Chem 15: 1679-93 (2007) Article DOI: 10.1016/j.bmc.2006.12.006 BindingDB Entry DOI: 10.7270/Q23N21NS
					More data for this Ligand-Target Pair