Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50428676'   

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))	BDBM50428676 (CHEMBL2332694) Show SMILES Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3[C@H](CF)CC[C@H]3CO[C@H]3CC[C@@H](CC3)C(O)=O)c(F)c2o1 |r,wU:24.26,30.35,wD:19.20,27.28,(27,-43.28,;27.77,-41.94,;27,-40.61,;27.77,-39.27,;29.31,-39.28,;30.09,-37.94,;30.08,-40.61,;29.3,-41.94,;30.07,-43.27,;31.61,-43.28,;32.5,-44.52,;33.97,-44.05,;35.31,-44.82,;36.64,-44.05,;36.64,-42.5,;37.97,-41.73,;39.31,-42.49,;39.31,-44.03,;40.54,-41.58,;40.54,-40.04,;39.18,-39.31,;39.14,-37.77,;42,-39.55,;42.92,-40.79,;42.02,-42.04,;42.77,-43.39,;44.31,-43.41,;45.06,-44.75,;44.26,-46.07,;45.01,-47.41,;46.55,-47.44,;47.34,-46.12,;46.59,-44.77,;47.29,-48.79,;48.83,-48.82,;46.5,-50.11,;35.3,-41.74,;35.3,-40.2,;33.98,-42.51,;32.51,-42.03,)| Show InChI InChI=1S/C29H32F3N3O5/c1-16-2-6-19(31)13-24(16)34-29-33-23-11-5-18(26(32)27(23)40-29)12-25(36)35-20(14-30)7-8-21(35)15-39-22-9-3-17(4-10-22)28(37)38/h2,5-6,11,13,17,20-22H,3-4,7-10,12,14-15H2,1H3,(H,33,34)(H,37,38)/t17-,20-,21-,22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.70	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd Curated by ChEMBL					Assay Description Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay				Bioorg Med Chem 21: 42-61 (2012) Article DOI: 10.1016/j.bmc.2012.11.003 BindingDB Entry DOI: 10.7270/Q2DV1M7X
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50428676 (CHEMBL2332694) Show SMILES Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3[C@H](CF)CC[C@H]3CO[C@H]3CC[C@@H](CC3)C(O)=O)c(F)c2o1 |r,wU:24.26,30.35,wD:19.20,27.28,(27,-43.28,;27.77,-41.94,;27,-40.61,;27.77,-39.27,;29.31,-39.28,;30.09,-37.94,;30.08,-40.61,;29.3,-41.94,;30.07,-43.27,;31.61,-43.28,;32.5,-44.52,;33.97,-44.05,;35.31,-44.82,;36.64,-44.05,;36.64,-42.5,;37.97,-41.73,;39.31,-42.49,;39.31,-44.03,;40.54,-41.58,;40.54,-40.04,;39.18,-39.31,;39.14,-37.77,;42,-39.55,;42.92,-40.79,;42.02,-42.04,;42.77,-43.39,;44.31,-43.41,;45.06,-44.75,;44.26,-46.07,;45.01,-47.41,;46.55,-47.44,;47.34,-46.12,;46.59,-44.77,;47.29,-48.79,;48.83,-48.82,;46.5,-50.11,;35.3,-41.74,;35.3,-40.2,;33.98,-42.51,;32.51,-42.03,)| Show InChI InChI=1S/C29H32F3N3O5/c1-16-2-6-19(31)13-24(16)34-29-33-23-11-5-18(26(32)27(23)40-29)12-25(36)35-20(14-30)7-8-21(35)15-39-22-9-3-17(4-10-22)28(37)38/h2,5-6,11,13,17,20-22H,3-4,7-10,12,14-15H2,1H3,(H,33,34)(H,37,38)/t17-,20-,21-,22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	137	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd Curated by ChEMBL					Assay Description Inhibition of Europium-labeled human VCAM1 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins in presence of 3% HSA b...				Bioorg Med Chem 21: 42-61 (2012) Article DOI: 10.1016/j.bmc.2012.11.003 BindingDB Entry DOI: 10.7270/Q2DV1M7X
					More data for this Ligand-Target Pair