BDBM50124270 3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[3-((S)-phenylmethanesulfonyl)-piperidine-3-carbonyl]-amino}-propionic acid::CHEMBL170126

SMILES: COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCNC2)S(=O)(=O)Cc2ccccc2)C(O)=O)cc1

InChI Key: InChIKey=GSCDUHGSEPUEQF-YJJLJQPASA-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 = 50124270   

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))	BDBM50124270 (3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[3-((S)-pheny...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCNC2)S(=O)(=O)Cc2ccccc2)C(O)=O)cc1 Show InChI InChI=1S/C30H34N2O7S/c1-38-25-10-6-11-26(39-2)27(25)23-14-12-21(13-15-23)18-24(28(33)34)32-29(35)30(16-7-17-31-20-30)40(36,37)19-22-8-4-3-5-9-22/h3-6,8-15,24,31H,7,16-20H2,1-2H3,(H,32,35)(H,33,34)/t24-,30?/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	436	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity towards VLA-4 (alpha4 beta-1) receptor in human Jurkat cells using [125I]VCAM-Ig as radioligand				Bioorg Med Chem Lett 13: 885-90 (2003) BindingDB Entry DOI: 10.7270/Q2X34WVH
					More data for this Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4 (Homo sapiens (Human))	BDBM50124270 (3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[3-((S)-pheny...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCNC2)S(=O)(=O)Cc2ccccc2)C(O)=O)cc1 Show InChI InChI=1S/C30H34N2O7S/c1-38-25-10-6-11-26(39-2)27(25)23-14-12-21(13-15-23)18-24(28(33)34)32-29(35)30(16-7-17-31-20-30)40(36,37)19-22-8-4-3-5-9-22/h3-6,8-15,24,31H,7,16-20H2,1-2H3,(H,32,35)(H,33,34)/t24-,30?/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	0.770	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity towards VLA-4 (alpha4 beta-1) receptor in human Jurkat cells using [125I]VCAM-Ig as radioligand				Bioorg Med Chem Lett 13: 885-90 (2003) BindingDB Entry DOI: 10.7270/Q2X34WVH
					More data for this Ligand-Target Pair