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Ligand

NameCHEMBL410653
Molecular formulaC82H141N35O21
IUPAC name(2S)-2-[[(2S)-6-amino-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]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-N-[(2S)-5-(diaminoamino)-1-hydrazinyl-1,5-dioxopentan-2-yl]butanediamide
Molecular weight1953.25
Hydrogen bond acceptor31
Hydrogen bond donor33
XlogP-13.4
SynonymsN/A
Inchi KeyKXFDCFUYOVEVNK-VUXBHJHDSA-N
Inchi IDInChI=1S/C82H141N35O21/c1-44(103-62(122)42-102-79(138)65(46(3)119)115-76(135)57(38-48-21-8-5-9-22-48)105-63(123)41-100-61(121)40-101-68(127)49(86)37-47-19-6-4-7-20-47)66(125)106-53(26-16-34-97-80(88)89)70(129)110-52(25-12-15-33-85)74(133)114-59(43-118)77(136)104-45(2)67(126)107-54(27-17-35-98-81(90)91)71(130)108-50(23-10-13-31-83)69(128)111-55(28-18-36-99-82(92)93)72(131)109-51(24-11-14-32-84)73(132)113-58(39-60(87)120)75(134)112-56(78(137)116-94)29-30-64(124)117(95)96/h4-9,19-22,44-46,49-59,65,118-119H,10-18,23-43,83-86,94-96H2,1-3H3,(H2,87,120)(H,100,121)(H,101,127)(H,102,138)(H,103,122)(H,104,136)(H,105,123)(H,106,125)(H,107,126)(H,108,130)(H,109,131)(H,110,129)(H,111,128)(H,112,134)(H,113,132)(H,114,133)(H,115,135)(H,116,137)(H4,88,89,97)(H4,90,91,98)(H4,92,93,99)/t44-,45-,46+,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,65-/m0/s1
PubChem CID44388461
ChEMBLCHEMBL410653
IUPHARN/A
BindingDBN/A
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
180434Nociceptin receptorP41146OPRL1Homo sapiens (Human)370
180435Nociceptin receptorP35377Oprl1Mus musculus (Mouse)367
180436Nociceptin receptorP47748OPRL1Cavia porcellus (Guinea pig)370

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