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Ligand

NameCHEMBL163769
Molecular formulaC35H54N8O10
IUPAC name(3S)-3-[[1-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]cyclohexanecarbonyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
Molecular weight746.863
Hydrogen bond acceptor11
Hydrogen bond donor10
XlogP-2.1
SynonymsBDBM50049382
(S)-3-[(1-{(S)-2-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-propionylamino}-cyclohexanecarbonyl)-amino]-N-{(S)-1-[(S)-1-(carbamoylmethyl-carbamoyl)-2-methyl-propylcarbamoyl]-2-methyl-propyl}-succinamic acid
Inchi KeyBAPCQJRIYSCLRO-HFQUQZICSA-N
Inchi IDInChI=1S/C35H54N8O10/c1-18(2)27(32(51)38-17-25(37)45)42-33(52)28(19(3)4)41-31(50)24(16-26(46)47)40-34(53)35(13-7-6-8-14-35)43-29(48)20(5)39-30(49)23(36)15-21-9-11-22(44)12-10-21/h9-12,18-20,23-24,27-28,44H,6-8,13-17,36H2,1-5H3,(H2,37,45)(H,38,51)(H,39,49)(H,40,53)(H,41,50)(H,42,52)(H,43,48)(H,46,47)/t20-,23-,24-,27-,28-/m0/s1
PubChem CID44378587
ChEMBLCHEMBL163769
IUPHARN/A
BindingDB50049382
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 4
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
19048Delta-type opioid receptorP32300Oprd1Mus musculus (Mouse)372
19049Delta-type opioid receptorP33533Oprd1Rattus norvegicus (Rat)372
19050Mu-type opioid receptorP97266OPRM1Cavia porcellus (Guinea pig)98
19051Mu-type opioid receptorP33535Oprm1Rattus norvegicus (Rat)398

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