BDBM50309085 (S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-cyanophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)propanoic acid::CHEMBL569403
SMILES: OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCC1
InChI Key: InChIKey=ZVYKWIXTSCOLQS-NYMACZPPSA-N
Data: 4 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 alpha-4 (Homo sapiens (Human)) | BDBM50309085 ((S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-cyanophenyls...) | PDB GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 0.340 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Curated by ChEMBL | Assay Description Inhibition of human VLA4 in presence of 90% human plasma | Bioorg Med Chem Lett 20: 1173-6 (2010) Article DOI: 10.1016/j.bmcl.2009.12.009 BindingDB Entry DOI: 10.7270/Q2VH5NZV | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Fibronectin receptor beta/Integrin alpha-4 (Homo sapiens (Human)) | BDBM50309085 ((S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-cyanophenyls...) | PDB Reactome pathway KEGG DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 56 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Curated by ChEMBL | Assay Description Receptor occupancy of VLA4 in whole blood washed with buffer containing non activating Ca2+ and Mg2+ at 37 degC after 3 hrs | Bioorg Med Chem Lett 19: 5803-6 (2009) Article DOI: 10.1016/j.bmcl.2009.07.111 BindingDB Entry DOI: 10.7270/Q2VQ33ZJ | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Fibronectin receptor beta/Integrin alpha-4 (Homo sapiens (Human)) | BDBM50309085 ((S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-cyanophenyls...) | PDB Reactome pathway KEGG DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 0.150 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Curated by ChEMBL | Assay Description Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive bindin... | Bioorg Med Chem Lett 19: 5803-6 (2009) Article DOI: 10.1016/j.bmcl.2009.07.111 BindingDB Entry DOI: 10.7270/Q2VQ33ZJ | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Integrin alpha-4 (Homo sapiens (Human)) | BDBM50309085 ((S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-cyanophenyls...) | PDB GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 0.340 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Curated by ChEMBL | Assay Description Inhibition of human VLA4 | Bioorg Med Chem Lett 20: 1173-6 (2010) Article DOI: 10.1016/j.bmcl.2009.12.009 BindingDB Entry DOI: 10.7270/Q2VH5NZV | |||||||||||
More data for this Ligand-Target Pair |