BDBM50105379 (S)-3-(3'-Cyano-biphenyl-4-yl)-2-{[(S)-1-(3,5-dichloro-benzenesulfonyl)-2-methyl-pyrrolidine-2-carbonyl]-amino}-propionic acid::CHEMBL92200

SMILES: C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(cc1)-c1cccc(c1)C#N)C(O)=O

InChI Key: InChIKey=XXMAAHCJSQLUJD-LSYYVWMOSA-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 = 50105379   

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))	BDBM50105379 ((S)-3-(3'-Cyano-biphenyl-4-yl)-2-{[(S)-1-(3,5-dich...) Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(cc1)-c1cccc(c1)C#N)C(O)=O Show InChI InChI=1S/C28H25Cl2N3O5S/c1-28(10-3-11-33(28)39(37,38)24-15-22(29)14-23(30)16-24)27(36)32-25(26(34)35)13-18-6-8-20(9-7-18)21-5-2-4-19(12-21)17-31/h2,4-9,12,14-16,25H,3,10-11,13H2,1H3,(H,32,36)(H,34,35)/t25-,28-/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 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))	BDBM50105379 ((S)-3-(3'-Cyano-biphenyl-4-yl)-2-{[(S)-1-(3,5-dich...) Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(cc1)-c1cccc(c1)C#N)C(O)=O Show InChI InChI=1S/C28H25Cl2N3O5S/c1-28(10-3-11-33(28)39(37,38)24-15-22(29)14-23(30)16-24)27(36)32-25(26(34)35)13-18-6-8-20(9-7-18)21-5-2-4-19(12-21)17-31/h2,4-9,12,14-16,25H,3,10-11,13H2,1H3,(H,32,36)(H,34,35)/t25-,28-/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	1.14E+3	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 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