BDBM50423694 CHEMBL565499

SMILES: OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCC(F)CC1

InChI Key: InChIKey=TXGCBKLXHVSCNM-UIUQJESISA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50423694   

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
Fibronectin receptor beta/Integrin alpha-4 (Homo sapiens (Human))	BDBM50423694 (CHEMBL565499) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCC(F)CC1 |r| Show InChI InChI=1S/C32H31Cl2FN6O6S/c33-25-16-37-17-26(34)29(25)31(43)38-22-6-4-19(5-7-22)13-27(32(44)45)39-30(42)28-14-23(40-10-8-21(35)9-11-40)18-41(28)48(46,47)24-3-1-2-20(12-24)15-36/h1-7,12,16-17,21,23,27-28H,8-11,13-14,18H2,(H,38,43)(H,39,42)(H,44,45)/t23-,27+,28+/m1/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	55	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Receptor occupancy of VLA4 in whole blood washed with buffer containing non activating Ca2+ and Mg2+ at 37 degC after 3 hrs				Bioorg Med Chem Lett 19: 5803-6 (2009) Article DOI: 10.1016/j.bmcl.2009.07.111 BindingDB Entry DOI: 10.7270/Q2VQ33ZJ
					More data for this Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4 (Homo sapiens (Human))	BDBM50423694 (CHEMBL565499) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCC(F)CC1 |r| Show InChI InChI=1S/C32H31Cl2FN6O6S/c33-25-16-37-17-26(34)29(25)31(43)38-22-6-4-19(5-7-22)13-27(32(44)45)39-30(42)28-14-23(40-10-8-21(35)9-11-40)18-41(28)48(46,47)24-3-1-2-20(12-24)15-36/h1-7,12,16-17,21,23,27-28H,8-11,13-14,18H2,(H,38,43)(H,39,42)(H,44,45)/t23-,27+,28+/m1/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	0.350	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive bindin...				Bioorg Med Chem Lett 19: 5803-6 (2009) Article DOI: 10.1016/j.bmcl.2009.07.111 BindingDB Entry DOI: 10.7270/Q2VQ33ZJ
					More data for this Ligand-Target Pair