BDBM50139079 (S)-2-{[2-(Toluene-4-sulfonyl)-2-aza-bicyclo[2.2.2]octane-3-carbonyl]-amino}-3-[4-(2,4,6-trichloro-benzoylamino)-phenyl]-propionic acid::CHEMBL347480

SMILES: Cc1ccc(cc1)S(=O)(=O)N1C2CCC(CC2)C1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cc(Cl)cc2Cl)cc1)C(O)=O

InChI Key: InChIKey=DAXARQWUAAGHQQ-VGIDWXRYSA-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 = 50139079   

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))	BDBM50139079 ((S)-2-{[2-(Toluene-4-sulfonyl)-2-aza-bicyclo[2.2.2...) Show SMILES Cc1ccc(cc1)S(=O)(=O)N1C2CCC(CC2)C1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cc(Cl)cc2Cl)cc1)C(O)=O |wU:21.23,TLB:18:17:12.13:16.15,THB:7:10:12.13:16.15,(-2.31,-11.5,;-1.22,-10.41,;-1.61,-8.91,;-.51,-7.83,;.97,-8.23,;1.36,-9.72,;.29,-10.81,;2.13,-7.2,;3.6,-7.67,;.59,-7.11,;1.81,-5.69,;.22,-4.74,;.22,-3.37,;1.05,-2.55,;1.06,-3.63,;-.65,-4.4,;-1.42,-5.62,;2.62,-4.56,;3.95,-3.79,;3.95,-2.24,;5.28,-4.56,;6.62,-3.79,;6.62,-2.24,;7.95,-1.47,;7.95,.06,;9.29,.84,;10.62,.07,;11.97,.84,;13.3,.07,;13.3,-1.47,;14.64,.86,;14.63,2.38,;13.28,3.15,;15.95,3.16,;17.3,2.38,;18.63,3.17,;17.3,.84,;15.97,.07,;15.96,-1.47,;10.62,-1.47,;9.29,-2.24,;7.95,-4.56,;9.29,-3.79,;7.95,-6.1,)| Show InChI InChI=1S/C31H30Cl3N3O6S/c1-17-2-12-23(13-3-17)44(42,43)37-22-10-6-19(7-11-22)28(37)30(39)36-26(31(40)41)14-18-4-8-21(9-5-18)35-29(38)27-24(33)15-20(32)16-25(27)34/h2-5,8-9,12-13,15-16,19,22,26,28H,6-7,10-11,14H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t19?,22?,26-,28?/m0/s1	PDB Reactome pathway KEGG DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	51	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