Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50116997'   

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))	BDBM50116997 ((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1...) Show SMILES CNC(=O)N(C)CCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C27H32Cl2N4O5/c1-30-26(38)33(2)15-14-27(12-3-4-13-27)25(37)32-21(24(35)36)16-17-8-10-18(11-9-17)31-23(34)22-19(28)6-5-7-20(22)29/h5-11,21H,3-4,12-16H2,1-2H3,(H,30,38)(H,31,34)(H,32,37)(H,35,36)/t21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	1.20	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))	BDBM50116997 ((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1...) Show SMILES CNC(=O)N(C)CCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C27H32Cl2N4O5/c1-30-26(38)33(2)15-14-27(12-3-4-13-27)25(37)32-21(24(35)36)16-17-8-10-18(11-9-17)31-23(34)22-19(28)6-5-7-20(22)29/h5-11,21H,3-4,12-16H2,1-2H3,(H,30,38)(H,31,34)(H,32,37)(H,35,36)/t21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	19	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