BDBM50116297 (S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-[((S)-1-isoquinolin-4-yl-pyrrolidine-2-carbonyl)-amino]-propionic acid::CHEMBL71705

SMILES: COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2cncc3ccccc23)C(O)=O)cc1

InChI Key: InChIKey=VVWWYYCPGHVEKY-DQEYMECFSA-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 = 50116297   

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))	BDBM50116297 ((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-[((S)-1-is...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2cncc3ccccc23)C(O)=O)cc1 Show InChI InChI=1S/C31H31N3O5/c1-38-27-10-5-11-28(39-2)29(27)21-14-12-20(13-15-21)17-24(31(36)37)33-30(35)25-9-6-16-34(25)26-19-32-18-22-7-3-4-8-23(22)26/h3-5,7-8,10-15,18-19,24-25H,6,9,16-17H2,1-2H3,(H,33,35)(H,36,37)/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 Similars	PubMed	n/a	n/a	45	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
Fibronectin receptor beta/Integrin alpha-4 (Homo sapiens (Human))	BDBM50116297 ((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-[((S)-1-is...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2cncc3ccccc23)C(O)=O)cc1 Show InChI InChI=1S/C31H31N3O5/c1-38-27-10-5-11-28(39-2)29(27)21-14-12-20(13-15-21)17-24(31(36)37)33-30(35)25-9-6-16-34(25)26-19-32-18-22-7-3-4-8-23(22)26/h3-5,7-8,10-15,18-19,24-25H,6,9,16-17H2,1-2H3,(H,33,35)(H,36,37)/t24-,25-/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	1.10	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