null

SMILES: OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(Nc2nc3c(Cl)cccc3s2)c(Cl)c1

InChI Key: InChIKey=ONWVHHIBVVQEBR-VJANTYMQSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50423862   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/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))	BDBM50423862 (CHEMBL1940901) Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(Nc2nc3c(Cl)cccc3s2)c(Cl)c1 |r,wU:3.2,13.14,11.11,wD:6.9,(10.27,-4.02,;8.93,-3.27,;8.91,-1.73,;7.61,-4.05,;7.62,-5.6,;6.3,-6.38,;4.96,-5.62,;4.93,-4.09,;6.26,-3.3,;3.82,-6.65,;2.35,-6.18,;2.03,-4.67,;3.05,-3.52,;2.28,-2.19,;2.9,-.78,;.77,-2.52,;.62,-4.05,;-.71,-4.82,;-.7,-6.36,;-2.04,-4.06,;-3.37,-4.83,;-4.71,-4.07,;-6.04,-4.83,;-6.04,-6.38,;-7.37,-7.15,;-8.71,-6.38,;-10.12,-7.01,;-11.15,-5.86,;-12.68,-5.86,;-13.46,-7.2,;-13.44,-4.54,;-12.67,-3.21,;-11.14,-3.21,;-10.37,-4.54,;-8.87,-4.85,;-4.71,-7.15,;-4.71,-8.69,;-3.37,-6.38,)| Show InChI InChI=1S/C27H28Cl2FN3O4S/c28-20-2-1-3-23-25(20)32-27(38-23)31-22-9-4-15(10-21(22)29)11-24(34)33-13-17(30)12-18(33)14-37-19-7-5-16(6-8-19)26(35)36/h1-4,9-10,16-19H,5-8,11-14H2,(H,31,32)(H,35,36)/t16-,17-,18-,19-/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	293	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
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50423862 (CHEMBL1940901) Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(Nc2nc3c(Cl)cccc3s2)c(Cl)c1 |r,wU:3.2,13.14,11.11,wD:6.9,(10.27,-4.02,;8.93,-3.27,;8.91,-1.73,;7.61,-4.05,;7.62,-5.6,;6.3,-6.38,;4.96,-5.62,;4.93,-4.09,;6.26,-3.3,;3.82,-6.65,;2.35,-6.18,;2.03,-4.67,;3.05,-3.52,;2.28,-2.19,;2.9,-.78,;.77,-2.52,;.62,-4.05,;-.71,-4.82,;-.7,-6.36,;-2.04,-4.06,;-3.37,-4.83,;-4.71,-4.07,;-6.04,-4.83,;-6.04,-6.38,;-7.37,-7.15,;-8.71,-6.38,;-10.12,-7.01,;-11.15,-5.86,;-12.68,-5.86,;-13.46,-7.2,;-13.44,-4.54,;-12.67,-3.21,;-11.14,-3.21,;-10.37,-4.54,;-8.87,-4.85,;-4.71,-7.15,;-4.71,-8.69,;-3.37,-6.38,)| Show InChI InChI=1S/C27H28Cl2FN3O4S/c28-20-2-1-3-23-25(20)32-27(38-23)31-22-9-4-15(10-21(22)29)11-24(34)33-13-17(30)12-18(33)14-37-19-7-5-16(6-8-19)26(35)36/h1-4,9-10,16-19H,5-8,11-14H2,(H,31,32)(H,35,36)/t16-,17-,18-,19-/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	7	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