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Ligand

NameCHEMBL102013
Molecular formulaC42H63N5O3
IUPAC name(1R)-N-[1-[6-(1-aminopentylideneamino)hexylamino]-4-methyl-1-oxopentan-2-yl]-2-[[(1R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide
Molecular weight685.998
Hydrogen bond acceptor5
Hydrogen bond donor4
XlogP7.3
SynonymsBDBM50090993
2-(8-Hydroxy-6,11-dimethyl-1,2,5,6-tetrahydro-4H-2,6-methano-benzo[d]azocin-3-ylmethyl)-1-phenyl-cyclopropanecarboxylic acid [3-methyl-1-(6-pentanimidoylamino-hexylcarbamoyl)-butyl]-amide
Inchi KeyAJIUFNKLTBLQHQ-SWSYLUTGSA-N
Inchi IDInChI=1S/C42H63N5O3/c1-6-7-17-38(43)44-21-13-8-9-14-22-45-39(49)36(24-29(2)3)46-40(50)42(32-15-11-10-12-16-32)27-33(42)28-47-23-20-41(5)30(4)37(47)25-31-18-19-34(48)26-35(31)41/h10-12,15-16,18-19,26,29-30,33,36-37,48H,6-9,13-14,17,20-25,27-28H2,1-5H3,(H2,43,44)(H,45,49)(H,46,50)/t30?,33?,36?,37?,41-,42+/m1/s1
PubChem CID44332611
ChEMBLCHEMBL102013
IUPHARN/A
BindingDB50090993
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

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Total entries: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
6948Delta-type opioid receptorP33533Oprd1Rattus norvegicus (Rat)372
6949Kappa-type opioid receptorP41144OPRK1Cavia porcellus (Guinea pig)380
6950Mu-type opioid receptorP33535Oprm1Rattus norvegicus (Rat)398

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