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Ligand

NameCHEMBL1076725
Molecular formulaC69H84N10O9
IUPAC name(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[2-[bis[2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
Molecular weight1197.49
Hydrogen bond acceptor13
Hydrogen bond donor9
XlogP5.8
Synonyms(S,S,3S,3''S,3''''S)-N,N'',N''''-(2,2'',2''''-nitrilotris(ethane-2,1-diyl))tris(2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide)
BDBM50312860
Inchi KeyBBPYIFGRDIJHBN-DIGKZBRYSA-N
Inchi IDInChI=1S/C69H84N10O9/c1-40-25-52(80)26-41(2)55(40)34-58(70)67(86)77-37-49-16-10-7-13-46(49)31-61(77)64(83)73-19-22-76(23-20-74-65(84)62-32-47-14-8-11-17-50(47)38-78(62)68(87)59(71)35-56-42(3)27-53(81)28-43(56)4)24-21-75-66(85)63-33-48-15-9-12-18-51(48)39-79(63)69(88)60(72)36-57-44(5)29-54(82)30-45(57)6/h7-18,25-30,58-63,80-82H,19-24,31-39,70-72H2,1-6H3,(H,73,83)(H,74,84)(H,75,85)/t58-,59-,60-,61-,62-,63-/m0/s1
PubChem CID46880894
ChEMBLCHEMBL1076725
IUPHARN/A
BindingDB50312860
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.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

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Total entries: 5
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
19735Delta-type opioid receptorP33533Oprd1Rattus norvegicus (Rat)372
19737Delta-type opioid receptorP32300Oprd1Mus musculus (Mouse)372
19734Mu-type opioid receptorP33535Oprm1Rattus norvegicus (Rat)398
19736Mu-type opioid receptorP97266OPRM1Cavia porcellus (Guinea pig)98
19738Mu-type opioid receptorP35372OPRM1Homo sapiens (Human)400

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