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Ligand

NameBDBM50274459
Molecular formulaC82H127N27O22
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]-3-phenylpropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
Molecular weight1843.08
Hydrogen bond acceptor27
Hydrogen bond donor28
XlogP-10.7
SynonymsN/A
Inchi KeyXBCTWRVAMOVPCA-UUKLZGIWSA-N
Inchi IDInChI=1S/C82H127N27O22/c1-44(97-64(115)42-96-79(129)66(47(4)111)109-77(127)57(37-49-22-10-6-11-23-49)100-65(116)41-94-63(114)40-95-70(120)51(85)36-48-20-8-5-9-21-48)67(117)101-54(28-18-34-92-81(88)89)71(121)104-53(27-15-17-33-84)74(124)108-60(43-110)78(128)99-45(2)68(118)102-55(29-19-35-93-82(90)91)72(122)103-52(26-14-16-32-83)73(123)107-58(38-50-24-12-7-13-25-50)75(125)98-46(3)69(119)106-59(39-62(87)113)76(126)105-56(80(130)131)30-31-61(86)112/h5-13,20-25,44-47,51-60,66,110-111H,14-19,26-43,83-85H2,1-4H3,(H2,86,112)(H2,87,113)(H,94,114)(H,95,120)(H,96,129)(H,97,115)(H,98,125)(H,99,128)(H,100,116)(H,101,117)(H,102,118)(H,103,122)(H,104,121)(H,105,126)(H,106,119)(H,107,123)(H,108,124)(H,109,127)(H,130,131)(H4,88,89,92)(H4,90,91,93)/t44-,45-,46-,47+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,66-/m0/s1
PubChem CID91934912
ChEMBLCHEMBL524339
IUPHARN/A
BindingDB50274459
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: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
387406Nociceptin receptorP35370Oprl1Rattus norvegicus (Rat)367

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