Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50113571'   

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))	BDBM50113571 ((S)-2-{[(S)-2-(4-Chloro-3-nitro-phenyl)-tetrahydro...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)c2ccc(Cl)c(c2)[N+]([O-])=O)C(O)=O)cc1 Show InChI InChI=1S/C28H27ClN2O8/c1-37-23-5-3-6-24(38-2)25(23)18-9-7-17(8-10-18)15-21(26(32)33)30-27(34)28(13-4-14-39-28)19-11-12-20(29)22(16-19)31(35)36/h3,5-12,16,21H,4,13-15H2,1-2H3,(H,30,34)(H,32,33)/t21-,28-/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	0.470	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))	BDBM50113571 ((S)-2-{[(S)-2-(4-Chloro-3-nitro-phenyl)-tetrahydro...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)c2ccc(Cl)c(c2)[N+]([O-])=O)C(O)=O)cc1 Show InChI InChI=1S/C28H27ClN2O8/c1-37-23-5-3-6-24(38-2)25(23)18-9-7-17(8-10-18)15-21(26(32)33)30-27(34)28(13-4-14-39-28)19-11-12-20(29)22(16-19)31(35)36/h3,5-12,16,21H,4,13-15H2,1-2H3,(H,30,34)(H,32,33)/t21-,28-/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	2.40	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