BDBM50124246 3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[3-((S)-3-methyl-3H-imidazole-4-sulfonyl)-piperidine-3-carbonyl]-amino}-propionic acid::CHEMBL169444
SMILES: COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCNC2)S(=O)(=O)c2cncn2C)C(O)=O)cc1
InChI Key: InChIKey=MCAIXYIMLUUTHW-SVQMELKDSA-N
Data: 2 IC50
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)) | BDBM50124246 (3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[3-((S)-3-met...) | 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 | 46 | 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 beta7) receptor in human RPMI-8866 B-cell line using [125I]MAdCAM-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)) | BDBM50124246 (3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[3-((S)-3-met...) | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | 0.140 | 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 beta7) receptor in human RPMI-8866 B-cell line using [125I]MAdCAM-Ig as radioligand | Bioorg Med Chem Lett 13: 885-90 (2003) BindingDB Entry DOI: 10.7270/Q2X34WVH | |||||||||||
More data for this Ligand-Target Pair |