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Ligand

NameBDBM21842
Molecular formulaC79H129N27O22
IUPAC name(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
Molecular weight1809.07
Hydrogen bond acceptor27
Hydrogen bond donor28
XlogP-11.0
SynonymsOFQ 1-17
Inchi KeyPULGYDLMFSFVBL-SMFNREODSA-N
Inchi IDInChI=1S/C79H129N27O22/c1-41(2)33-54(72(122)95-44(5)66(116)103-56(36-59(84)110)73(123)102-53(77(127)128)27-28-58(83)109)104-70(120)49(23-13-15-29-80)100-69(119)52(26-18-32-90-79(87)88)99-65(115)43(4)96-75(125)57(40-107)105-71(121)50(24-14-16-30-81)101-68(118)51(25-17-31-89-78(85)86)98-64(114)42(3)94-61(112)39-93-76(126)63(45(6)108)106-74(124)55(35-47-21-11-8-12-22-47)97-62(113)38-91-60(111)37-92-67(117)48(82)34-46-19-9-7-10-20-46/h7-12,19-22,41-45,48-57,63,107-108H,13-18,23-40,80-82H2,1-6H3,(H2,83,109)(H2,84,110)(H,91,111)(H,92,117)(H,93,126)(H,94,112)(H,95,122)(H,96,125)(H,97,113)(H,98,114)(H,99,115)(H,100,119)(H,101,118)(H,102,123)(H,103,116)(H,104,120)(H,105,121)(H,106,124)(H,127,128)(H4,85,86,89)(H4,87,88,90)/t42-,43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-/m0/s1
PubChem CID44361543
ChEMBLCHEMBL396460
IUPHAR1681
BindingDB50004178, 21842
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: 10
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
269181Delta-type opioid receptorP41143OPRD1Homo sapiens (Human)372
269186Delta-type opioid receptorP33533Oprd1Rattus norvegicus (Rat)372
269183Kappa-type opioid receptorP41145OPRK1Homo sapiens (Human)380
269187Kappa-type opioid receptorP34975Oprk1Rattus norvegicus (Rat)380
269178Mu-type opioid receptorP35372OPRM1Homo sapiens (Human)400
269182Mu-type opioid receptorP33535Oprm1Rattus norvegicus (Rat)398
269179Nociceptin receptorP35377Oprl1Mus musculus (Mouse)367
269180Nociceptin receptorP41146OPRL1Homo sapiens (Human)370
269184Nociceptin receptorP35370Oprl1Rattus norvegicus (Rat)367
269185Nociceptin receptorP47748OPRL1Cavia porcellus (Guinea pig)370

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