BDBM50116287 (S)-2-{[(S)-1-(2-Cyano-phenyl)-pyrrolidine-2-carbonyl]-amino}-3-(2',6'-dimethoxy-biphenyl-4-yl)-propionic acid::CHEMBL307096

SMILES: COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2ccccc2C#N)C(O)=O)cc1

InChI Key: InChIKey=UTRBTIFHRKMFMU-UPVQGACJSA-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 = 50116287   

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))	BDBM50116287 ((S)-2-{[(S)-1-(2-Cyano-phenyl)-pyrrolidine-2-carbo...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2ccccc2C#N)C(O)=O)cc1 Show InChI InChI=1S/C29H29N3O5/c1-36-25-10-5-11-26(37-2)27(25)20-14-12-19(13-15-20)17-22(29(34)35)31-28(33)24-9-6-16-32(24)23-8-4-3-7-21(23)18-30/h3-5,7-8,10-15,22,24H,6,9,16-17H2,1-2H3,(H,31,33)(H,34,35)/t22-,24-/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	0.370	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))	BDBM50116287 ((S)-2-{[(S)-1-(2-Cyano-phenyl)-pyrrolidine-2-carbo...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2ccccc2C#N)C(O)=O)cc1 Show InChI InChI=1S/C29H29N3O5/c1-36-25-10-5-11-26(37-2)27(25)20-14-12-19(13-15-20)17-22(29(34)35)31-28(33)24-9-6-16-32(24)23-8-4-3-7-21(23)18-30/h3-5,7-8,10-15,22,24H,6,9,16-17H2,1-2H3,(H,31,33)(H,34,35)/t22-,24-/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	3.5	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