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Ligand

NameCHEMBL3634917
Molecular formulaC69H107N23O13
IUPAC name(2S)-1-[(2S)-2-[[2-acetamido-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-(benzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
Molecular weight1466.76
Hydrogen bond acceptor18
Hydrogen bond donor20
XlogP-3.1
SynonymsBDBM50133217
Inchi KeyCYQSLOXDHLROCC-VRASZPPSSA-N
Inchi IDInChI=1S/C69H107N23O13/c1-41(2)34-52(91-63(102)53(36-43-16-6-4-7-17-43)86-57(96)40-82-56(95)39-84-60(99)51(35-44-25-27-46(94)28-26-44)81-37-45-18-8-5-9-19-45)62(101)89-49(22-13-31-79-68(74)75)61(100)88-48(21-12-30-78-67(72)73)59(98)83-38-54(85-42(3)93)64(103)90-50(23-14-32-80-69(76)77)66(105)92-33-15-24-55(92)65(104)87-47(58(71)97)20-10-11-29-70/h4-9,16-19,25-28,41,47-55,81,94H,10-15,20-24,29-40,70H2,1-3H3,(H2,71,97)(H,82,95)(H,83,98)(H,84,99)(H,85,93)(H,86,96)(H,87,104)(H,88,100)(H,89,101)(H,90,103)(H,91,102)(H4,72,73,78)(H4,74,75,79)(H4,76,77,80)/t47-,48-,49-,50-,51-,52-,53-,54?,55-/m0/s1
PubChem CID122196440
ChEMBLCHEMBL3634917
IUPHARN/A
BindingDB50133217
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
469555Kappa-type opioid receptorP41145OPRK1Homo sapiens (Human)380
469556Kappa-type opioid receptorP34975Oprk1Rattus norvegicus (Rat)380
469557Mu-type opioid receptorP33535Oprm1Rattus norvegicus (Rat)398

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