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Ligand

NameCHEMBL2311023
Molecular formulaC63H106N22O11
IUPAC name(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
Molecular weight1347.68
Hydrogen bond acceptor17
Hydrogen bond donor19
XlogP-2.5
SynonymsBDBM50453783
Inchi KeyAAPZKHUHCWNLSN-WPVLUZQDSA-N
Inchi IDInChI=1S/C63H106N22O11/c1-5-38(4)52(59(95)83-47(20-13-29-75-63(71)72)60(96)85-30-14-21-49(85)58(94)80-44(53(66)89)17-9-10-26-64)84-56(92)46(19-12-28-74-62(69)70)81-55(91)45(18-11-27-73-61(67)68)82-57(93)48(31-37(2)3)76-34-41(32-39-15-7-6-8-16-39)79-51(88)36-77-50(87)35-78-54(90)43(65)33-40-22-24-42(86)25-23-40/h6-8,15-16,22-25,37-38,41,43-49,52,76,86H,5,9-14,17-21,26-36,64-65H2,1-4H3,(H2,66,89)(H,77,87)(H,78,90)(H,79,88)(H,80,94)(H,81,91)(H,82,93)(H,83,95)(H,84,92)(H4,67,68,73)(H4,69,70,74)(H4,71,72,75)/t38-,41-,43-,44-,45-,46-,47-,48-,49-,52-/m0/s1
PubChem CID71717290
ChEMBLCHEMBL2311023
IUPHARN/A
BindingDB50453783
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
435Delta-type opioid receptorP41143OPRD1Homo sapiens (Human)372
433Kappa-type opioid receptorP41144OPRK1Cavia porcellus (Guinea pig)380
434Mu-type opioid receptorP97266OPRM1Cavia porcellus (Guinea pig)98

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