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Ligand

NameCHEMBL1076738
Molecular formulaC52H60N10O8
IUPAC name(2S)-2-amino-N-[(4R)-2-[2-[2-[[2-[(4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]acetyl]amino]ethylamino]-2-oxoethyl]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
Molecular weight953.114
Hydrogen bond acceptor10
Hydrogen bond donor10
XlogP3.0
SynonymsBDBM50312856
(2S,2''S)-N,N''-((4R,4''R)-2,2''-(2,2''-(ethane-1,2-diylbis(azanediyl))bis(2-oxoethane-2,1-diyl))bis(3-oxo-1,2,3,4,5,10-hexahydroazepino[3,4-b]indole-4,2-diyl))bis(2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide)
Inchi KeyAKDUVEMSLCHVHO-XCIZVNRNSA-N
Inchi IDInChI=1S/C52H60N10O8/c1-27-15-31(63)16-28(2)35(27)19-39(53)49(67)59-43-21-37-33-9-5-7-11-41(33)57-45(37)23-61(51(43)69)25-47(65)55-13-14-56-48(66)26-62-24-46-38(34-10-6-8-12-42(34)58-46)22-44(52(62)70)60-50(68)40(54)20-36-29(3)17-32(64)18-30(36)4/h5-12,15-18,39-40,43-44,57-58,63-64H,13-14,19-26,53-54H2,1-4H3,(H,55,65)(H,56,66)(H,59,67)(H,60,68)/t39-,40-,43+,44+/m0/s1
PubChem CID46880890
ChEMBLCHEMBL1076738
IUPHARN/A
BindingDB50312856
DrugBankN/A

Structure

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

Known GPCRs

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Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
7462Delta-type opioid receptorP33533Oprd1Rattus norvegicus (Rat)372
7461Mu-type opioid receptorP33535Oprm1Rattus norvegicus (Rat)398

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