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Ligand

NameCHEMBL122105
Molecular formulaC30H34N2O
IUPAC name(3S,7S,8R,15S)-8-ethynyl-3,7-dimethyl-18,27-diazaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.021,26]octacosa-1(28),17,19,21,23,25-hexaen-8-ol
Molecular weight438.615
Hydrogen bond acceptor2
Hydrogen bond donor1
XlogP7.1
SynonymsBDBM50002385
1-(1-ethynyl)-15a,17a-dimethyl-(1R,5aS,15aS,17aS)-2,3,3a,3b,4,5,5a,6,15,15a,15b,16,17,17a-tetradecahydro-1H-cyclopenta[5,6]naphtho[1,2-g]indolo[2,1-b]quinazolin-1-ol(0.25MCH3OH)
Inchi KeyADQAJGPAAIXEPU-QGRREIRGSA-N
Inchi IDInChI=1S/C30H34N2O/c1-4-30(33)14-12-24-22-10-9-21-16-25-20(17-28(21,2)23(22)11-13-29(24,30)3)18-32-26-8-6-5-7-19(26)15-27(32)31-25/h1,5-8,15,18,21-24,33H,9-14,16-17H2,2-3H3/t21-,22?,23?,24?,28-,29-,30-/m0/s1
PubChem CID44348721
ChEMBLCHEMBL122105
IUPHARN/A
BindingDB50002385
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has a partition coefficient log P greater than 5.

Known GPCRs

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Total entries: 1
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GLASS IDNameUniProtGeneSpeciesLength
2955Substance-P receptorP14600Tacr1Rattus norvegicus (Rat)407

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