Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50423861'   

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))	BDBM50423861 (CHEMBL1940765) Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(Nc2nc3cc(F)ccc3s2)c(Cl)c1 |r,wU:3.2,13.14,11.11,wD:6.9,(41.59,4.26,;40.24,5.01,;40.22,6.55,;38.92,4.23,;38.94,2.69,;37.62,1.9,;36.27,2.66,;36.24,4.19,;37.57,4.98,;35.13,1.63,;33.66,2.11,;33.34,3.61,;34.37,4.76,;33.59,6.09,;34.21,7.5,;32.09,5.76,;31.94,4.24,;30.61,3.46,;30.61,1.92,;29.27,4.23,;27.94,3.45,;26.6,4.22,;25.28,3.45,;25.27,1.9,;23.94,1.13,;22.61,1.9,;21.2,1.27,;20.17,2.42,;18.64,2.42,;17.88,3.74,;16.34,3.74,;18.65,5.07,;20.18,5.07,;20.94,3.74,;22.44,3.43,;26.61,1.13,;26.61,-.41,;27.94,1.9,)| Show InChI InChI=1S/C27H28ClF2N3O4S/c28-21-9-15(1-7-22(21)31-27-32-23-12-17(29)4-8-24(23)38-27)10-25(34)33-13-18(30)11-19(33)14-37-20-5-2-16(3-6-20)26(35)36/h1,4,7-9,12,16,18-20H,2-3,5-6,10-11,13-14H2,(H,31,32)(H,35,36)/t16-,18-,19-,20-/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	4	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd Curated by ChEMBL					Assay Description Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis				Bioorg Med Chem 20: 1201-12 (2012) Article DOI: 10.1016/j.bmc.2011.12.045 BindingDB Entry DOI: 10.7270/Q2XG9SFK
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50423861 (CHEMBL1940765) Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(Nc2nc3cc(F)ccc3s2)c(Cl)c1 |r,wU:3.2,13.14,11.11,wD:6.9,(41.59,4.26,;40.24,5.01,;40.22,6.55,;38.92,4.23,;38.94,2.69,;37.62,1.9,;36.27,2.66,;36.24,4.19,;37.57,4.98,;35.13,1.63,;33.66,2.11,;33.34,3.61,;34.37,4.76,;33.59,6.09,;34.21,7.5,;32.09,5.76,;31.94,4.24,;30.61,3.46,;30.61,1.92,;29.27,4.23,;27.94,3.45,;26.6,4.22,;25.28,3.45,;25.27,1.9,;23.94,1.13,;22.61,1.9,;21.2,1.27,;20.17,2.42,;18.64,2.42,;17.88,3.74,;16.34,3.74,;18.65,5.07,;20.18,5.07,;20.94,3.74,;22.44,3.43,;26.61,1.13,;26.61,-.41,;27.94,1.9,)| Show InChI InChI=1S/C27H28ClF2N3O4S/c28-21-9-15(1-7-22(21)31-27-32-23-12-17(29)4-8-24(23)38-27)10-25(34)33-13-18(30)11-19(33)14-37-20-5-2-16(3-6-20)26(35)36/h1,4,7-9,12,16,18-20H,2-3,5-6,10-11,13-14H2,(H,31,32)(H,35,36)/t16-,18-,19-,20-/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	190	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd Curated by ChEMBL					Assay Description Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis in prese...				Bioorg Med Chem 20: 1201-12 (2012) Article DOI: 10.1016/j.bmc.2011.12.045 BindingDB Entry DOI: 10.7270/Q2XG9SFK
					More data for this Ligand-Target Pair