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Ligand

NameBDBM50274461
Molecular formulaC84H128N28O22
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-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
Molecular weight1882.12
Hydrogen bond acceptor27
Hydrogen bond donor29
XlogP-10.6
SynonymsN/A
Inchi KeyMRPJNGQFWWZSQY-FMCSKRGOSA-N
Inchi IDInChI=1S/C84H128N28O22/c1-44(100-66(118)42-99-81(132)68(47(4)114)112-79(130)59(36-49-21-9-6-10-22-49)103-67(119)41-97-65(117)40-98-72(123)52(87)35-48-19-7-5-8-20-48)69(120)104-56(27-17-33-94-83(90)91)73(124)107-55(26-14-16-32-86)76(127)111-62(43-113)80(131)102-45(2)70(121)105-57(28-18-34-95-84(92)93)74(125)106-54(25-13-15-31-85)75(126)110-60(37-50-39-96-53-24-12-11-23-51(50)53)77(128)101-46(3)71(122)109-61(38-64(89)116)78(129)108-58(82(133)134)29-30-63(88)115/h5-12,19-24,39,44-47,52,54-62,68,96,113-114H,13-18,25-38,40-43,85-87H2,1-4H3,(H2,88,115)(H2,89,116)(H,97,117)(H,98,123)(H,99,132)(H,100,118)(H,101,128)(H,102,131)(H,103,119)(H,104,120)(H,105,121)(H,106,125)(H,107,124)(H,108,129)(H,109,122)(H,110,126)(H,111,127)(H,112,130)(H,133,134)(H4,90,91,94)(H4,92,93,95)/t44-,45-,46-,47+,52-,54-,55-,56-,57-,58-,59-,60-,61-,62-,68-/m0/s1
PubChem CID91934914
ChEMBLCHEMBL504587
IUPHARN/A
BindingDB50274461
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
212587Nociceptin receptorP35370Oprl1Rattus norvegicus (Rat)367

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