BDBM50139094 (S)-2-{[2-(2,6-Dichloro-benzenesulfonyl)-2-aza-bicyclo[2.2.2]octane-3-carbonyl]-amino}-3-{4-[(2,6-dichloro-pyridine-4-carbonyl)-amino]-phenyl}-propionic acid::CHEMBL154837

SMILES: OC(=O)[C@H](Cc1ccc(NC(=O)c2cc(Cl)nc(Cl)c2)cc1)NC(=O)C1C2CCC(CC2)N1S(=O)(=O)c1c(Cl)cccc1Cl

InChI Key: InChIKey=GVMMXYROSQCBSD-KJPLFBBYSA-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 = 50139094   

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))	BDBM50139094 ((S)-2-{[2-(2,6-Dichloro-benzenesulfonyl)-2-aza-bic...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2cc(Cl)nc(Cl)c2)cc1)NC(=O)C1C2CCC(CC2)N1S(=O)(=O)c1c(Cl)cccc1Cl |wU:3.23,TLB:23:25:28.27:30.31,THB:33:32:28.27:30.31,(6.93,-3.93,;5.58,-4.7,;5.58,-6.24,;4.25,-3.93,;4.25,-2.39,;5.58,-1.62,;6.93,-2.39,;8.26,-1.62,;8.26,-.08,;9.6,.69,;10.93,-.08,;10.93,-1.62,;12.26,.69,;12.25,2.23,;13.58,3,;13.56,4.54,;14.92,2.23,;14.92,.69,;16.26,-.08,;13.59,-.08,;6.91,.69,;5.58,-.09,;2.92,-4.7,;1.59,-3.93,;1.59,-2.39,;.26,-4.7,;-1.3,-3.78,;-1.3,-2.69,;-2.12,-3.52,;-2.12,-4.88,;-3.77,-5.77,;-3,-4.56,;-.54,-5.84,;-.23,-7.33,;1.24,-7.82,;-1.77,-7.26,;-1.38,-8.38,;-2.84,-7.89,;-3.17,-6.38,;-3.99,-8.92,;-3.68,-10.44,;-2.19,-10.9,;-1.05,-9.88,;.42,-10.36,)| Show InChI InChI=1S/C29H26Cl4N4O6S/c30-20-2-1-3-21(31)26(20)44(42,43)37-19-10-6-16(7-11-19)25(37)28(39)35-22(29(40)41)12-15-4-8-18(9-5-15)34-27(38)17-13-23(32)36-24(33)14-17/h1-5,8-9,13-14,16,19,22,25H,6-7,10-12H2,(H,34,38)(H,35,39)(H,40,41)/t16?,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	105	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