BDBM19081 (5S)-5-[(2S)-2-{1-[4-(1H-1,3-benzodiazol-2-ylamino)phenyl]acetamido}-6-[(2E)-3-(pyridin-3-yl)prop-2-enamido]hexanamido]-5-[(1-carbamoylcyclohexyl)carbamoyl]pentanoic acid::Benzimidazole Antagonist, 5::CHEMBL447354
SMILES: NC(=O)C1(CCCCC1)NC(=O)[C@H](CCCC(O)=O)NC(=O)[C@H](CCCCNC(=O)\C=C\c1cccnc1)NC(=O)Cc1ccc(Nc2nc3ccccc3[nH]2)cc1
InChI Key: InChIKey=CJSJCPSXRGQDKE-KYAQHZTFSA-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 alpha-4 (Homo sapiens (Human)) | BDBM19081 ((5S)-5-[(2S)-2-{1-[4-(1H-1,3-benzodiazol-2-ylamino...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 305 | n/a | n/a | n/a | n/a | n/a | n/a |
University of California Davis Curated by ChEMBL | Assay Description Inhibition of human integrin alpha-4-beta-1-mediated MOLT4 cell adhesion to biotin-conjugated CS-1 peptide | J Med Chem 52: 14-9 (2009) Article DOI: 10.1021/jm800313f BindingDB Entry DOI: 10.7270/Q2DF6R23 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Integrin alpha4beta1 (VLA-4) (Homo sapiens (Human)) | BDBM19081 ((5S)-5-[(2S)-2-{1-[4-(1H-1,3-benzodiazol-2-ylamino...) | PDB B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 0.305 | n/a | n/a | n/a | n/a | 7.5 | 37 |
University of California at Davis | Assay Description Binding affinities (IC50) of the ligands were studied in a Molt-4 T-cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS... | J Med Chem 50: 5863-5867 (2007) Article DOI: 10.1021/jm070790o BindingDB Entry DOI: 10.7270/Q29W0CRS | |||||||||||
More data for this Ligand-Target Pair |