BDBM50116288 (S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-[((S)-1-pyrimidin-5-yl-pyrrolidine-2-carbonyl)-amino]-propionic acid::CHEMBL68592

SMILES: COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2cncnc2)C(O)=O)cc1

InChI Key: InChIKey=VVKWSNOGZODKEQ-SFTDATJTSA-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 = 50116288   

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))	BDBM50116288 ((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-[((S)-1-py...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2cncnc2)C(O)=O)cc1 Show InChI InChI=1S/C26H28N4O5/c1-34-22-6-3-7-23(35-2)24(22)18-10-8-17(9-11-18)13-20(26(32)33)29-25(31)21-5-4-12-30(21)19-14-27-16-28-15-19/h3,6-11,14-16,20-21H,4-5,12-13H2,1-2H3,(H,29,31)(H,32,33)/t20-,21-/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	19	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))	BDBM50116288 ((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-[((S)-1-py...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2cncnc2)C(O)=O)cc1 Show InChI InChI=1S/C26H28N4O5/c1-34-22-6-3-7-23(35-2)24(22)18-10-8-17(9-11-18)13-20(26(32)33)29-25(31)21-5-4-12-30(21)19-14-27-16-28-15-19/h3,6-11,14-16,20-21H,4-5,12-13H2,1-2H3,(H,29,31)(H,32,33)/t20-,21-/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	0.730	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