BDBM50108339 (S)-3-(4-Cyanomethoxy-phenyl)-2-{[(S)-1-(3,5-dichloro-benzenesulfonyl)-pyrrolidine-2-carbonyl]-amino}-propionic acid::CHEMBL43558

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

InChI Key: InChIKey=UAWIVFLVAQKETC-PMACEKPBSA-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 = 50108339   

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))	BDBM50108339 ((S)-3-(4-Cyanomethoxy-phenyl)-2-{[(S)-1-(3,5-dichl...) Show SMILES OC(=O)[C@H](Cc1ccc(OCC#N)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C22H21Cl2N3O6S/c23-15-11-16(24)13-18(12-15)34(31,32)27-8-1-2-20(27)21(28)26-19(22(29)30)10-14-3-5-17(6-4-14)33-9-7-25/h3-6,11-13,19-20H,1-2,8-10H2,(H,26,28)(H,29,30)/t19-,20-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.260	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Alpha4-beta1 integrin binding affinity was assessed by measuring the reduction in binding of [125I]VCAM-Ig to a suspension of Jurkat cells (a human T...				Bioorg Med Chem Lett 12: 159-63 (2001) BindingDB Entry DOI: 10.7270/Q2WS8SJB
					More data for this Ligand-Target Pair
Integrin α4β7 (Homo sapiens (Human))	BDBM50108339 ((S)-3-(4-Cyanomethoxy-phenyl)-2-{[(S)-1-(3,5-dichl...) Show SMILES OC(=O)[C@H](Cc1ccc(OCC#N)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C22H21Cl2N3O6S/c23-15-11-16(24)13-18(12-15)34(31,32)27-8-1-2-20(27)21(28)26-19(22(29)30)10-14-3-5-17(6-4-14)33-9-7-25/h3-6,11-13,19-20H,1-2,8-10H2,(H,26,28)(H,29,30)/t19-,20-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	246	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Alpha4-beta7 integrin binding affinity was determined in duplicate by a radioligand binding assay using [125I]-VCAM-Ig and a suspension of RPMI-8866 ...				Bioorg Med Chem Lett 12: 159-63 (2001) BindingDB Entry DOI: 10.7270/Q2WS8SJB
					More data for this Ligand-Target Pair