null

SMILES: OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(Nc2nc3ccc(Cl)cc3s2)c(Cl)c1

InChI Key: InChIKey=RVFJNYHTWITRPR-LEAZDLGRSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50423860   

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))	BDBM50423860 (CHEMBL1940764) Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(Nc2nc3ccc(Cl)cc3s2)c(Cl)c1 |r,wU:3.2,11.11,13.14,wD:6.9,(13.95,3.56,;12.61,4.31,;12.59,5.85,;11.28,3.53,;11.3,1.99,;9.98,1.2,;8.64,1.96,;8.61,3.49,;9.94,4.28,;7.5,.93,;6.03,1.41,;5.71,2.91,;6.73,4.06,;5.96,5.39,;6.73,6.72,;4.45,5.06,;4.3,3.54,;2.97,2.76,;2.98,1.22,;1.64,3.53,;.3,2.75,;-1.03,3.52,;-2.36,2.75,;-2.36,1.2,;-3.7,.43,;-5.03,1.2,;-6.44,.57,;-7.47,1.72,;-8.99,1.72,;-9.76,3.04,;-8.99,4.37,;-9.76,5.71,;-7.46,4.37,;-6.7,3.04,;-5.19,2.73,;-1.03,.43,;-1.03,-1.11,;.31,1.2,)| Show InChI InChI=1S/C27H28Cl2FN3O4S/c28-17-4-8-23-24(11-17)38-27(32-23)31-22-7-1-15(9-21(22)29)10-25(34)33-13-18(30)12-19(33)14-37-20-5-2-16(3-6-20)26(35)36/h1,4,7-9,11,16,18-20H,2-3,5-6,10,12-14H2,(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	514	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))	BDBM50423860 (CHEMBL1940764) Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(Nc2nc3ccc(Cl)cc3s2)c(Cl)c1 |r,wU:3.2,11.11,13.14,wD:6.9,(13.95,3.56,;12.61,4.31,;12.59,5.85,;11.28,3.53,;11.3,1.99,;9.98,1.2,;8.64,1.96,;8.61,3.49,;9.94,4.28,;7.5,.93,;6.03,1.41,;5.71,2.91,;6.73,4.06,;5.96,5.39,;6.73,6.72,;4.45,5.06,;4.3,3.54,;2.97,2.76,;2.98,1.22,;1.64,3.53,;.3,2.75,;-1.03,3.52,;-2.36,2.75,;-2.36,1.2,;-3.7,.43,;-5.03,1.2,;-6.44,.57,;-7.47,1.72,;-8.99,1.72,;-9.76,3.04,;-8.99,4.37,;-9.76,5.71,;-7.46,4.37,;-6.7,3.04,;-5.19,2.73,;-1.03,.43,;-1.03,-1.11,;.31,1.2,)| Show InChI InChI=1S/C27H28Cl2FN3O4S/c28-17-4-8-23-24(11-17)38-27(32-23)31-22-7-1-15(9-21(22)29)10-25(34)33-13-18(30)12-19(33)14-37-20-5-2-16(3-6-20)26(35)36/h1,4,7-9,11,16,18-20H,2-3,5-6,10,12-14H2,(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	9	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