BDBM50139093 (S)-2-[(2-Benzenesulfonyl-2-aza-bicyclo[2.2.2]octane-3-carbonyl)-amino]-3-(2',6'-dimethoxy-biphenyl-4-yl)-propionic acid::CHEMBL154518

SMILES: COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2C3CCC(CC3)N2S(=O)(=O)c2ccccc2)C(O)=O)cc1

InChI Key: InChIKey=NUZHYAOJGZGWRJ-VEWOQTFZSA-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 = 50139093   

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
Fibronectin receptor beta/Integrin alpha-4 (Homo sapiens (Human))	BDBM50139093 ((S)-2-[(2-Benzenesulfonyl-2-aza-bicyclo[2.2.2]octa...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2C3CCC(CC3)N2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |wU:19.19,15.16,TLB:27:26:22.21:24.25,THB:17:19:22.21:24.25,(17.7,-3.89,;16.37,-3.12,;16.37,-1.57,;17.7,-.8,;17.7,.74,;16.35,1.51,;15.02,.72,;13.69,1.5,;12.35,.72,;15.03,-.8,;13.69,-1.57,;13.69,-3.12,;12.35,-3.89,;11.02,-3.12,;9.69,-3.89,;9.69,-5.43,;8.35,-6.2,;7.01,-5.43,;7.01,-3.89,;5.68,-6.2,;4.12,-5.28,;2.42,-6.06,;1.64,-7.28,;3.28,-6.39,;3.28,-5.03,;4.1,-4.19,;4.87,-7.35,;5.2,-8.85,;3.66,-8.78,;6.66,-9.34,;4.03,-9.89,;2.55,-9.48,;1.45,-10.57,;1.85,-12.07,;3.35,-12.47,;4.43,-11.37,;11.02,-6.2,;12.35,-5.43,;11.02,-7.75,;11.02,-1.59,;12.35,-.8,)| Show InChI InChI=1S/C31H34N2O7S/c1-39-26-9-6-10-27(40-2)28(26)21-13-11-20(12-14-21)19-25(31(35)36)32-30(34)29-22-15-17-23(18-16-22)33(29)41(37,38)24-7-4-3-5-8-24/h3-14,22-23,25,29H,15-19H2,1-2H3,(H,32,34)(H,35,36)/t22?,23?,25-,29-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	81	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research & Development Curated by ChEMBL					Assay Description In vitro inhibition of binding of integrin alpha4-beta1 to immobilized VCAM-1 expressed on endothelial cell surface.				Bioorg Med Chem Lett 14: 591-6 (2004) BindingDB Entry DOI: 10.7270/Q28S4PB9
					More data for this Ligand-Target Pair