BDBM50124238 3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[3-((S)-2-pyrrolidin-1-yl-benzenesulfonyl)-piperidine-3-carbonyl]-amino}-propionic acid::CHEMBL170374

SMILES: COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCNC2)S(=O)(=O)c2ccccc2N2CCCC2)C(O)=O)cc1

InChI Key: InChIKey=FAQBNGGMUXLXSQ-CPMFFWQLSA-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 = 50124238   

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))	BDBM50124238 (3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[3-((S)-2-pyr...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCNC2)S(=O)(=O)c2ccccc2N2CCCC2)C(O)=O)cc1 Show InChI InChI=1S/C33H39N3O7S/c1-42-27-10-7-11-28(43-2)30(27)24-15-13-23(14-16-24)21-25(31(37)38)35-32(39)33(17-8-18-34-22-33)44(40,41)29-12-4-3-9-26(29)36-19-5-6-20-36/h3-4,7,9-16,25,34H,5-6,8,17-22H2,1-2H3,(H,35,39)(H,37,38)/t25-,33?/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	388	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))	BDBM50124238 (3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[3-((S)-2-pyr...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCNC2)S(=O)(=O)c2ccccc2N2CCCC2)C(O)=O)cc1 Show InChI InChI=1S/C33H39N3O7S/c1-42-27-10-7-11-28(43-2)30(27)24-15-13-23(14-16-24)21-25(31(37)38)35-32(39)33(17-8-18-34-22-33)44(40,41)29-12-4-3-9-26(29)36-19-5-6-20-36/h3-4,7,9-16,25,34H,5-6,8,17-22H2,1-2H3,(H,35,39)(H,37,38)/t25-,33?/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	0.390	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