BDBM50139081 (S)-3-{4-[(2,6-Dichloro-pyridine-4-carbonyl)-amino]-phenyl}-2-{[2-(4,5-dichloro-thiophene-2-sulfonyl)-2-aza-bicyclo[2.2.2]octane-3-carbonyl]-amino}-propionic acid::CHEMBL349767

SMILES: OC(=O)[C@H](Cc1ccc(NC(=O)c2cc(Cl)nc(Cl)c2)cc1)NC(=O)C1C2CCC(CC2)N1S(=O)(=O)c1cc(Cl)c(Cl)s1

InChI Key: InChIKey=HTFUVFQHZHRUQQ-GKRDCSSSSA-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 = 50139081   

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))	BDBM50139081 ((S)-3-{4-[(2,6-Dichloro-pyridine-4-carbonyl)-amino...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2cc(Cl)nc(Cl)c2)cc1)NC(=O)C1C2CCC(CC2)N1S(=O)(=O)c1cc(Cl)c(Cl)s1 |wU:3.23,TLB:33:32:28.27:30.31,THB:23:25:28.27:30.31,(5.22,-4.66,;3.87,-5.43,;3.87,-6.98,;2.55,-4.66,;2.55,-3.12,;3.87,-2.35,;5.22,-3.12,;6.55,-2.35,;6.55,-.8,;7.89,-.03,;9.22,-.8,;9.22,-2.35,;10.57,-.03,;10.55,1.51,;11.89,2.28,;11.88,3.83,;13.22,1.51,;13.22,-.03,;14.57,-.8,;11.89,-.8,;5.21,-.03,;3.87,-.82,;1.2,-5.43,;-.13,-4.66,;-.13,-3.12,;-1.47,-5.43,;-3.02,-4.51,;-4.72,-5.29,;-5.49,-6.51,;-3.85,-5.62,;-3.85,-4.26,;-3.03,-3.42,;-2.26,-6.58,;-1.94,-8.07,;-.48,-8.57,;-3.48,-8,;-3.1,-9.12,;-2.94,-10.65,;-4.35,-11.28,;-4.68,-12.77,;-5.39,-10.12,;-6.92,-10.27,;-4.61,-8.79,)| Show InChI InChI=1S/C27H24Cl4N4O6S2/c28-18-12-22(42-24(18)31)43(40,41)35-17-7-3-14(4-8-17)23(35)26(37)33-19(27(38)39)9-13-1-5-16(6-2-13)32-25(36)15-10-20(29)34-21(30)11-15/h1-2,5-6,10-12,14,17,19,23H,3-4,7-9H2,(H,32,36)(H,33,37)(H,38,39)/t14?,17?,19-,23?/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	69	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