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Ligand

NameCHEMBL405544
Molecular formulaC31H29F3N6O5S
IUPAC name4-(5-methylsulfonyl-2-oxo-3H-benzimidazol-1-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide
Molecular weight654.665
Hydrogen bond acceptor9
Hydrogen bond donor2
XlogP3.5
Synonyms(R)-4-(5-(methylsulfonyl)-2-oxo-2,3-dihydrobenzo[d]imidazol-1-yl)-N-(2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)piperidine-1-carboxamide
BDBM50192560
Inchi KeyBXWQCOTUGRCVOR-MHZLTWQESA-N
Inchi IDInChI=1S/C31H29F3N6O5S/c1-46(44,45)21-11-12-25-23(17-21)35-30(43)40(25)20-13-15-38(16-14-20)29(42)37-27-28(41)39(18-31(32,33)34)24-10-6-5-9-22(24)26(36-27)19-7-3-2-4-8-19/h2-12,17,20,27H,13-16,18H2,1H3,(H,35,43)(H,37,42)/t27-/m0/s1
PubChem CID44416514
ChEMBLCHEMBL405544
IUPHARN/A
BindingDB50192560
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 1
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GLASS IDNameUniProtGeneSpeciesLength
35538Calcitonin gene-related peptide type 1 receptorQ16602CALCRLHomo sapiens (Human)461

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