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Ligand

NameBDBM50274467
Molecular formulaC85H133N27O23
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]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
Molecular weight1901.17
Hydrogen bond acceptor28
Hydrogen bond donor29
XlogP-9.7
SynonymsN/A
Inchi KeyBDVDLXKNELSDGP-RLSGEJHXSA-N
Inchi IDInChI=1S/C85H133N27O23/c1-45(2)36-59(77(128)109-61(39-51-26-28-52(115)29-27-51)78(129)110-62(40-65(90)117)79(130)107-58(83(134)135)30-31-64(89)116)108-75(126)54(22-12-14-32-86)105-74(125)57(25-17-35-96-85(93)94)104-71(122)47(4)101-81(132)63(44-113)111-76(127)55(23-13-15-33-87)106-73(124)56(24-16-34-95-84(91)92)103-70(121)46(3)100-67(119)43-99-82(133)69(48(5)114)112-80(131)60(38-50-20-10-7-11-21-50)102-68(120)42-97-66(118)41-98-72(123)53(88)37-49-18-8-6-9-19-49/h6-11,18-21,26-29,45-48,53-63,69,113-115H,12-17,22-25,30-44,86-88H2,1-5H3,(H2,89,116)(H2,90,117)(H,97,118)(H,98,123)(H,99,133)(H,100,119)(H,101,132)(H,102,120)(H,103,121)(H,104,122)(H,105,125)(H,106,124)(H,107,130)(H,108,126)(H,109,128)(H,110,129)(H,111,127)(H,112,131)(H,134,135)(H4,91,92,95)(H4,93,94,96)/t46-,47-,48+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,69-/m0/s1
PubChem CID91934920
ChEMBLCHEMBL505873
IUPHARN/A
BindingDB50274467
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
21278Nociceptin receptorP35370Oprl1Rattus norvegicus (Rat)367

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