Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50113552'   

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))	BDBM50113552 ((S)-2-{[(S)-2-(Benzooxazole-2-carbonyl)-tetrahydro...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)c2nc3ccccc3o2)C(O)=O)cc1 Show InChI InChI=1S/C29H28N2O7/c1-35-23-9-5-10-24(36-2)25(23)19-13-11-18(12-14-19)17-21(26(32)33)30-27(34)29(15-6-16-37-29)28-31-20-7-3-4-8-22(20)38-28/h3-5,7-14,21H,6,15-17H2,1-2H3,(H,30,34)(H,32,33)/t21-,29+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	0.420	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))	BDBM50113552 ((S)-2-{[(S)-2-(Benzooxazole-2-carbonyl)-tetrahydro...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)c2nc3ccccc3o2)C(O)=O)cc1 Show InChI InChI=1S/C29H28N2O7/c1-35-23-9-5-10-24(36-2)25(23)19-13-11-18(12-14-19)17-21(26(32)33)30-27(34)29(15-6-16-37-29)28-31-20-7-3-4-8-22(20)38-28/h3-5,7-14,21H,6,15-17H2,1-2H3,(H,30,34)(H,32,33)/t21-,29+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	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