Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50113574'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113574 ((S)-2-{[(S)-2-(3,5-Bis-trifluoromethyl-phenyl)-tet...) Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(O)=O)cc1 Show InChI InChI=1S/C29H25F6NO5/c1-40-24-6-3-2-5-22(24)18-9-7-17(8-10-18)13-23(25(37)38)36-26(39)27(11-4-12-41-27)19-14-20(28(30,31)32)16-21(15-19)29(33,34)35/h2-3,5-10,14-16,23H,4,11-13H2,1H3,(H,36,39)(H,37,38)/t23-,27-/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	4.60	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113574 ((S)-2-{[(S)-2-(3,5-Bis-trifluoromethyl-phenyl)-tet...) Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(O)=O)cc1 Show InChI InChI=1S/C29H25F6NO5/c1-40-24-6-3-2-5-22(24)18-9-7-17(8-10-18)13-23(25(37)38)36-26(39)27(11-4-12-41-27)19-14-20(28(30,31)32)16-21(15-19)29(33,34)35/h2-3,5-10,14-16,23H,4,11-13H2,1H3,(H,36,39)(H,37,38)/t23-,27-/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	1.11E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin plus 5% human plasma				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair