BDBM50124263 2-{[1-((S)-Benzenesulfonyl)-cyclohexanecarbonyl]-amino}-3-(2',6'-dimethoxy-biphenyl-4-yl)-propionic acid::CHEMBL446690

SMILES: COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCCC2)S(=O)(=O)c2ccccc2)C(O)=O)cc1

InChI Key: InChIKey=QSPRBGPZFIOHRF-DEOSSOPVSA-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 = 50124263   

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 α4β7 (Homo sapiens (Human))	BDBM50124263 (2-{[1-((S)-Benzenesulfonyl)-cyclohexanecarbonyl]-a...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCCC2)S(=O)(=O)c2ccccc2)C(O)=O)cc1 Show InChI InChI=1S/C30H33NO7S/c1-37-25-12-9-13-26(38-2)27(25)22-16-14-21(15-17-22)20-24(28(32)33)31-29(34)30(18-7-4-8-19-30)39(35,36)23-10-5-3-6-11-23/h3,5-6,9-17,24H,4,7-8,18-20H2,1-2H3,(H,31,34)(H,32,33)/t24-/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	13	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 beta7) receptor in human RPMI-8866 B-cell line using [125I]MAdCAM-Ig as radioligand				Bioorg Med Chem Lett 13: 885-90 (2003) BindingDB Entry DOI: 10.7270/Q2X34WVH
					More data for this Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4 (Homo sapiens (Human))	BDBM50124263 (2-{[1-((S)-Benzenesulfonyl)-cyclohexanecarbonyl]-a...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCCC2)S(=O)(=O)c2ccccc2)C(O)=O)cc1 Show InChI InChI=1S/C30H33NO7S/c1-37-25-12-9-13-26(38-2)27(25)22-16-14-21(15-17-22)20-24(28(32)33)31-29(34)30(18-7-4-8-19-30)39(35,36)23-10-5-3-6-11-23/h3,5-6,9-17,24H,4,7-8,18-20H2,1-2H3,(H,31,34)(H,32,33)/t24-/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	0.190	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