BDBM50124257 2-{[1-((S)-4-Chloro-benzenesulfonyl)-cyclohexanecarbonyl]-amino}-3-(2'-methoxy-biphenyl-4-yl)-propionic acid::CHEMBL353016

SMILES: COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)C(O)=O)cc1

InChI Key: InChIKey=XFEBZCPSSQZCEA-VWLOTQADSA-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 = 50124257   

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))	BDBM50124257 (2-{[1-((S)-4-Chloro-benzenesulfonyl)-cyclohexaneca...) Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)C(O)=O)cc1 Show InChI InChI=1S/C29H30ClNO6S/c1-37-26-8-4-3-7-24(26)21-11-9-20(10-12-21)19-25(27(32)33)31-28(34)29(17-5-2-6-18-29)38(35,36)23-15-13-22(30)14-16-23/h3-4,7-16,25H,2,5-6,17-19H2,1H3,(H,31,34)(H,32,33)/t25-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity towards VLA-4 (alpha4 beta-1) receptor in human Jurkat cells using [125I]VCAM-Ig as radioligand				Bioorg Med Chem Lett 13: 885-90 (2003) BindingDB Entry DOI: 10.7270/Q2X34WVH
					More data for this Ligand-Target Pair
Integrin α4β7 (Homo sapiens (Human))	BDBM50124257 (2-{[1-((S)-4-Chloro-benzenesulfonyl)-cyclohexaneca...) Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)C(O)=O)cc1 Show InChI InChI=1S/C29H30ClNO6S/c1-37-26-8-4-3-7-24(26)21-11-9-20(10-12-21)19-25(27(32)33)31-28(34)29(17-5-2-6-18-29)38(35,36)23-15-13-22(30)14-16-23/h3-4,7-16,25H,2,5-6,17-19H2,1H3,(H,31,34)(H,32,33)/t25-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	53	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of [125I]-VCAM-Ig binding to human integrin alpha4-beta7 receptor in RPMI-8866 cells				Bioorg Med Chem Lett 13: 885-90 (2003) BindingDB Entry DOI: 10.7270/Q2X34WVH
					More data for this Ligand-Target Pair