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Ligand

NameCHEMBL175116
Molecular formulaC39H56N8O10
IUPAC name(3S)-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
Molecular weight796.923
Hydrogen bond acceptor11
Hydrogen bond donor10
XlogP-1.0
SynonymsBDBM50057009
(S)-3-((S)-2-{(R)-2-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-propionylamino}-3-phenyl-propionylamino)-N-{(1S,2S)-1-[(1S,2S)-1-(carbamoylmethyl-carbamoyl)-2-methyl-butylcarbamoyl]-2-methyl-butyl}-succinamic acid
Inchi KeyANUZJGPECUPHBW-YLKKEBHKSA-N
Inchi IDInChI=1S/C39H56N8O10/c1-6-21(3)32(38(56)42-20-30(41)49)47-39(57)33(22(4)7-2)46-37(55)29(19-31(50)51)45-36(54)28(18-24-11-9-8-10-12-24)44-34(52)23(5)43-35(53)27(40)17-25-13-15-26(48)16-14-25/h8-16,21-23,27-29,32-33,48H,6-7,17-20,40H2,1-5H3,(H2,41,49)(H,42,56)(H,43,53)(H,44,52)(H,45,54)(H,46,55)(H,47,57)(H,50,51)/t21-,22-,23+,27-,28-,29-,32-,33-/m0/s1
PubChem CID10843028
ChEMBLCHEMBL175116
IUPHARN/A
BindingDB50057009
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: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
9917Delta-type opioid receptorP33533Oprd1Rattus norvegicus (Rat)372
9919Kappa-type opioid receptorP34975Oprk1Rattus norvegicus (Rat)380
9918Mu-type opioid receptorP33535Oprm1Rattus norvegicus (Rat)398

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