BDBM50116294 (S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-[((S)-1-phenyl-pyrrolidine-2-carbonyl)-amino]-propionic acid::CHEMBL69888

SMILES: COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2ccccc2)C(O)=O)cc1

InChI Key: InChIKey=CRLQMBSOODURJR-GOTSBHOMSA-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 = 50116294   

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))	BDBM50116294 ((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-[((S)-1-ph...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2ccccc2)C(O)=O)cc1 Show InChI InChI=1S/C28H30N2O5/c1-34-24-11-6-12-25(35-2)26(24)20-15-13-19(14-16-20)18-22(28(32)33)29-27(31)23-10-7-17-30(23)21-8-4-3-5-9-21/h3-6,8-9,11-16,22-23H,7,10,17-18H2,1-2H3,(H,29,31)(H,32,33)/t22-,23-/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	0.610	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 human integrin alpha4-beta1 (VLA-4) of Jurkat cells				Bioorg Med Chem Lett 12: 2205-8 (2002) BindingDB Entry DOI: 10.7270/Q2N29W8Z
					More data for this Ligand-Target Pair
Integrin α4β7 (Homo sapiens (Human))	BDBM50116294 ((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-[((S)-1-ph...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2ccccc2)C(O)=O)cc1 Show InChI InChI=1S/C28H30N2O5/c1-34-24-11-6-12-25(35-2)26(24)20-15-13-19(14-16-20)18-22(28(32)33)29-27(31)23-10-7-17-30(23)21-8-4-3-5-9-21/h3-6,8-9,11-16,22-23H,7,10,17-18H2,1-2H3,(H,29,31)(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	PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of [125I]MAdCAM-Ig binding to human integrin alpha4-beta7 of RPMI-8866 cells				Bioorg Med Chem Lett 12: 2205-8 (2002) BindingDB Entry DOI: 10.7270/Q2N29W8Z
					More data for this Ligand-Target Pair