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Ligand

NameCHEMBL3936492
Molecular formulaC27H36N4O2
IUPAC nameN-[3-[[(2S,4S)-4-(cyclohexylcarbamoyl)-2-methylpiperidin-1-yl]methyl]phenyl]-5-methylpyridine-3-carboxamide
Molecular weight448.611
Hydrogen bond acceptor4
Hydrogen bond donor2
XlogP3.9
SynonymsBDBM243971
SCHEMBL17270223
US9428456, 2.104
Inchi KeyBZEQIQNKAMHJMU-UNMCSNQZSA-N
Inchi IDInChI=1S/C27H36N4O2/c1-19-13-23(17-28-16-19)27(33)30-25-10-6-7-21(15-25)18-31-12-11-22(14-20(31)2)26(32)29-24-8-4-3-5-9-24/h6-7,10,13,15-17,20,22,24H,3-5,8-9,11-12,14,18H2,1-2H3,(H,29,32)(H,30,33)/t20-,22-/m0/s1
PubChem CID118521923
ChEMBLCHEMBL3936492
IUPHARN/A
BindingDB243971
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
534059Atypical chemokine receptor 3P25106ACKR3Homo sapiens (Human)362

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