BDBM50105413 (S)-3-(6'-Cyano-2'-methoxy-biphenyl-4-yl)-2-{[(S)-1-(3,5-dichloro-benzenesulfonyl)-2-methyl-pyrrolidine-2-carbonyl]-amino}-propionic acid::CHEMBL313632

SMILES: COc1cccc(C#N)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1

InChI Key: InChIKey=UKDPVOZZLJCIKT-OUTSHDOLSA-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 = 50105413   

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))	BDBM50105413 ((S)-3-(6'-Cyano-2'-methoxy-biphenyl-4-yl)-2-{[(S)-...) Show SMILES COc1cccc(C#N)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1 Show InChI InChI=1S/C29H27Cl2N3O6S/c1-29(11-4-12-34(29)41(38,39)23-15-21(30)14-22(31)16-23)28(37)33-24(27(35)36)13-18-7-9-19(10-8-18)26-20(17-32)5-3-6-25(26)40-2/h3,5-10,14-16,24H,4,11-13H2,1-2H3,(H,33,37)(H,35,36)/t24-,29-/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	0.280	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand				Bioorg Med Chem Lett 11: 2709-13 (2001) BindingDB Entry DOI: 10.7270/Q22Z14V4
					More data for this Ligand-Target Pair
Integrin α4β7 (Homo sapiens (Human))	BDBM50105413 ((S)-3-(6'-Cyano-2'-methoxy-biphenyl-4-yl)-2-{[(S)-...) Show SMILES COc1cccc(C#N)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1 Show InChI InChI=1S/C29H27Cl2N3O6S/c1-29(11-4-12-34(29)41(38,39)23-15-21(30)14-22(31)16-23)28(37)33-24(27(35)36)13-18-7-9-19(10-8-18)26-20(17-32)5-3-6-25(26)40-2/h3,5-10,14-16,24H,4,11-13H2,1-2H3,(H,33,37)(H,35,36)/t24-,29-/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	77	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of [125I]MAdCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells				Bioorg Med Chem Lett 11: 2709-13 (2001) BindingDB Entry DOI: 10.7270/Q22Z14V4
					More data for this Ligand-Target Pair