BDBM50144755 (2S)-2-[(Z)-{[(2S)-1-(benzenesulfonyl)azetidin-2-yl](cyanoamino)methylidene}amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid::CHEMBL74958

SMILES: COc1cccc(OC)c1-c1ccc(C[C@H](N=C(NC#N)[C@@H]2CCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1

InChI Key: InChIKey=NRCSJBQFSDHCEF-GOTSBHOMSA-N

Data: 1 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 1 hit for monomerid = 50144755   

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))	BDBM50144755 ((2S)-2-[(Z)-{[(2S)-1-(benzenesulfonyl)azetidin-2-y...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](N=C(NC#N)[C@@H]2CCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |w:17.18| Show InChI InChI=1S/C28H28N4O6S/c1-37-24-9-6-10-25(38-2)26(24)20-13-11-19(12-14-20)17-22(28(33)34)31-27(30-18-29)23-15-16-32(23)39(35,36)21-7-4-3-5-8-21/h3-14,22-23H,15-17H2,1-2H3,(H,30,31)(H,33,34)/t22-,23-/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	Article PubMed	n/a	n/a	4.10	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity of compound against alpha4-beta7 integrin using MAdCAM-Ig ligand				Bioorg Med Chem Lett 14: 2323-6 (2004) Article DOI: 10.1016/j.bmcl.2004.01.100 BindingDB Entry DOI: 10.7270/Q2KD1XCH
					More data for this Ligand-Target Pair