Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50117030'   

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))	BDBM50117030 ((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(Cc2nnn[nH]2)CCCC1 Show InChI InChI=1S/C24H24Cl2N6O4/c25-16-4-3-5-17(26)20(16)21(33)27-15-8-6-14(7-9-15)12-18(22(34)35)28-23(36)24(10-1-2-11-24)13-19-29-31-32-30-19/h3-9,18H,1-2,10-13H2,(H,27,33)(H,28,36)(H,34,35)(H,29,30,31,32)/t18-/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	1.5	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA				Bioorg Med Chem Lett 12: 2475-8 (2002) BindingDB Entry DOI: 10.7270/Q2251HH8
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50117030 ((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(Cc2nnn[nH]2)CCCC1 Show InChI InChI=1S/C24H24Cl2N6O4/c25-16-4-3-5-17(26)20(16)21(33)27-15-8-6-14(7-9-15)12-18(22(34)35)28-23(36)24(10-1-2-11-24)13-19-29-31-32-30-19/h3-9,18H,1-2,10-13H2,(H,27,33)(H,28,36)(H,34,35)(H,29,30,31,32)/t18-/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	104	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos				Bioorg Med Chem Lett 12: 2475-8 (2002) BindingDB Entry DOI: 10.7270/Q2251HH8
					More data for this Ligand-Target Pair