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Ligand

NameCHEMBL3949898
Molecular formulaC27H39N7O2
IUPAC nameN-[[(3R,5R)-1-(cyclohexylmethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]quinoline-3-carboxamide
Molecular weight493.656
Hydrogen bond acceptor5
Hydrogen bond donor4
XlogP2.3
SynonymsBDBM232132
US9340517, 520
Inchi KeyADKVQJADKHYOED-ISKFKSNPSA-N
Inchi IDInChI=1S/C27H39N7O2/c28-27(29)30-13-6-11-24-26(36)34(18-19-7-2-1-3-8-19)14-12-22(33-24)17-32-25(35)21-15-20-9-4-5-10-23(20)31-16-21/h4-5,9-10,15-16,19,22,24,33H,1-3,6-8,11-14,17-18H2,(H,32,35)(H4,28,29,30)/t22-,24-/m1/s1
PubChem CID127054319
ChEMBLCHEMBL3949898
IUPHARN/A
BindingDB232132
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Known GPCRs

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Total entries: 1
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GLASS IDNameUniProtGeneSpeciesLength
533920Melanocortin receptor 5P33032MC5RHomo sapiens (Human)325

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