BDBM50447506 CHEMBL3115404

SMILES: Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)[C@H]2CCN(C2)C(=O)C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1

InChI Key: InChIKey=CAACSNUDGOKSHH-CPJSRVTESA-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 = 50447506   

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))	BDBM50447506 (CHEMBL3115404) Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)[C@H]2CCN(C2)C(=O)C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1 |r| Show InChI InChI=1S/C31H31Cl2N5O6/c1-18-5-2-3-8-24(18)37-31(44)35-21-11-9-19(10-12-21)16-34-28(40)20-13-14-38(17-20)26(39)15-25(30(42)43)36-29(41)27-22(32)6-4-7-23(27)33/h2-12,20,25H,13-17H2,1H3,(H,34,40)(H,36,41)(H,42,43)(H2,35,37,44)/t20-,25-/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	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Bologna Curated by ChEMBL					Assay Description Inhibition of human alpha4beta1 integrin expressed in human Jurkat cells assessed as inhibition of cell adhesion to VCAM-1				Eur J Med Chem 73: 225-32 (2014) Article DOI: 10.1016/j.ejmech.2013.12.009 BindingDB Entry DOI: 10.7270/Q2DN46HM
					More data for this Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4 (Homo sapiens (Human))	BDBM50447506 (CHEMBL3115404) Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)[C@H]2CCN(C2)C(=O)C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1 |r| Show InChI InChI=1S/C31H31Cl2N5O6/c1-18-5-2-3-8-24(18)37-31(44)35-21-11-9-19(10-12-21)16-34-28(40)20-13-14-38(17-20)26(39)15-25(30(42)43)36-29(41)27-22(32)6-4-7-23(27)33/h2-12,20,25H,13-17H2,1H3,(H,34,40)(H,36,41)(H,42,43)(H2,35,37,44)/t20-,25-/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	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Bologna Curated by ChEMBL					Assay Description Displacement of [125I]-FN from human alpha4beta1 integrin expressed in human Jurkat cells by scintillation proximity assay				Eur J Med Chem 73: 225-32 (2014) Article DOI: 10.1016/j.ejmech.2013.12.009 BindingDB Entry DOI: 10.7270/Q2DN46HM
					More data for this Ligand-Target Pair