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Ligand

Namealpha-Neoendorphin
Molecular formulaC60H89N15O13
IUPAC name(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
Molecular weight1228.46
Hydrogen bond acceptor17
Hydrogen bond donor16
XlogP-2.1
SynonymsAlpha Neo Endorphin
NCGC00163208-01
BDBM82083
(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]h
CAS_69671-17-6
[ Show all ]
Inchi KeyKZTDMJBCZSGHOG-XJIZABAQSA-N
Inchi IDInChI=1S/C60H89N15O13/c1-36(2)30-46(73-56(84)47(32-37-12-4-3-5-13-37)69-51(79)35-67-50(78)34-68-52(80)42(63)31-38-18-22-40(76)23-19-38)55(83)71-44(16-10-28-66-60(64)65)53(81)70-43(14-6-8-26-61)54(82)74-48(33-39-20-24-41(77)25-21-39)58(86)75-29-11-17-49(75)57(85)72-45(59(87)88)15-7-9-27-62/h3-5,12-13,18-25,36,42-49,76-77H,6-11,14-17,26-35,61-63H2,1-2H3,(H,67,78)(H,68,80)(H,69,79)(H,70,81)(H,71,83)(H,72,85)(H,73,84)(H,74,82)(H,87,88)(H4,64,65,66)/t42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
PubChem CID5311003
ChEMBLCHEMBL2409222
IUPHARN/A
BindingDB82083
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: 6
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
182147Delta-type opioid receptorP41143OPRD1Homo sapiens (Human)372
182146Kappa-type opioid receptorP41145OPRK1Homo sapiens (Human)380
526695Mas-related G-protein coupled receptor member X2Q96LB1MRGPRX2Homo sapiens (Human)330
182144Mu-type opioid receptorP35372OPRM1Homo sapiens (Human)400
182145Mu-type opioid receptorP42866Oprm1Mus musculus (Mouse)398
556207Nociceptin receptorP35377Oprl1Mus musculus (Mouse)367

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