BDBM50139086 (S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[(S)-2-(thiophene-2-sulfonyl)-2-aza-bicyclo[2.2.2]octane-3-carbonyl]-amino}-propionic acid::CHEMBL422528

SMILES: OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1cccs1

InChI Key: InChIKey=SQZFPJLETMHGEG-PMWYWMMXSA-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 = 50139086   

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))	BDBM50139086 ((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[(...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1cccs1 |wU:25.26,3.23,TLB:33:32:28.27:30.31,THB:23:25:28.27:30.31,(6.53,2.86,;5.19,2.09,;5.19,.55,;3.86,2.86,;3.86,4.4,;5.19,5.17,;5.19,6.71,;6.52,7.47,;7.86,6.71,;9.2,7.47,;10.53,6.71,;10.53,5.17,;11.86,7.49,;11.85,9.01,;10.51,9.78,;13.18,9.8,;14.52,9.03,;14.52,7.49,;13.19,6.74,;13.18,5.17,;7.86,5.17,;6.53,4.4,;2.53,2.09,;1.2,2.86,;1.2,4.4,;-.13,2.09,;-1.7,3.03,;-3.4,2.24,;-4.17,1.03,;-2.52,1.91,;-2.52,3.28,;-1.7,4.1,;-.93,.96,;-.62,-.54,;.85,-1.03,;-2.16,-.47,;-1.77,-1.57,;-1.6,-3.11,;-3.03,-3.74,;-4.05,-2.59,;-3.28,-1.24,)| Show InChI InChI=1S/C28H27Cl2N3O6S2/c29-20-3-1-4-21(30)24(20)26(34)31-18-10-6-16(7-11-18)15-22(28(36)37)32-27(35)25-17-8-12-19(13-9-17)33(25)41(38,39)23-5-2-14-40-23/h1-7,10-11,14,17,19,22,25H,8-9,12-13,15H2,(H,31,34)(H,32,35)(H,36,37)/t17?,19?,22-,25-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	30	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