BDBM50144754 (S)-2-[((S)-1-Benzenesulfonyl-N-methoxy-azetidine-2-carboximidoyl)-amino]-3-(2',6'-dimethoxy-biphenyl-4-yl)-propionic acid::CHEMBL312369

SMILES: CON=C(N[C@@H](Cc1ccc(cc1)-c1c(OC)cccc1OC)C(O)=O)[C@@H]1CCN1S(=O)(=O)c1ccccc1

InChI Key: InChIKey=ZGVJXSGTZGDJNP-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 = 50144754   

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))	BDBM50144754 ((S)-2-[((S)-1-Benzenesulfonyl-N-methoxy-azetidine-...) Show SMILES CON=C(N[C@@H](Cc1ccc(cc1)-c1c(OC)cccc1OC)C(O)=O)[C@@H]1CCN1S(=O)(=O)c1ccccc1 |w:2.1| Show InChI InChI=1S/C28H31N3O7S/c1-36-24-10-7-11-25(37-2)26(24)20-14-12-19(13-15-20)18-22(28(32)33)29-27(30-38-3)23-16-17-31(23)39(34,35)21-8-5-4-6-9-21/h4-15,22-23H,16-18H2,1-3H3,(H,29,30)(H,32,33)/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	35	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