BDBM50144762 (S)-7-((S)-1-Benzenesulfonyl-azetidin-2-yl)-5-(2',6'-dimethoxy-biphenyl-4-ylmethyl)-6,9-dihydro-5H-1,3a,6,8-tetraaza-cyclopentacycloocten-4-one::CHEMBL414879

SMILES: COc1cccc(OC)c1-c1ccc(C[C@@H]2N=C(NCc3nccn3C2=O)[C@@H]2CCN2S(=O)(=O)c2ccccc2)cc1

InChI Key: InChIKey=SHQGSLOFLHHOQQ-DQEYMECFSA-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 = 50144762   

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))	BDBM50144762 ((S)-7-((S)-1-Benzenesulfonyl-azetidin-2-yl)-5-(2',...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@@H]2N=C(NCc3nccn3C2=O)[C@@H]2CCN2S(=O)(=O)c2ccccc2)cc1 |w:17.18| Show InChI InChI=1S/C31H31N5O5S/c1-40-26-9-6-10-27(41-2)29(26)22-13-11-21(12-14-22)19-24-31(37)35-18-16-32-28(35)20-33-30(34-24)25-15-17-36(25)42(38,39)23-7-4-3-5-8-23/h3-14,16,18,24-25H,15,17,19-20H2,1-2H3,(H,33,34)/t24-,25-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.09E+3	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