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Ligand

NameBDBM50389782
Molecular formulaC96H146N28O25
IUPAC name2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid
Molecular weight2092.4
Hydrogen bond acceptor31
Hydrogen bond donor25
XlogP-3.0
SynonymsN/A
Inchi KeyBGQGGVJRXUWNNU-UVBMYVOISA-N
Inchi IDInChI=1S/C96H146N28O25/c1-2-3-28-66(86(138)114-69-35-37-79(129)102-38-23-22-30-65(85(98)137)110-90(142)71(45-60-48-105-64-29-21-20-27-63(60)64)115-87(139)67(31-24-39-104-96(99)100)111-89(141)70(44-59-25-16-15-17-26-59)117-94(146)75-47-62(126)52-124(75)95(69)147)112-92(144)73(50-106-81(131)53-123(54-83(133)134)55-84(135)136)118-91(143)72(46-61-49-101-58-108-61)116-88(140)68(34-36-76(97)127)113-93(145)74(56-125)109-80(130)51-107-82(132)57-149-43-42-148-41-40-103-78(128)33-19-14-12-10-8-6-4-5-7-9-11-13-18-32-77-119-121-122-120-77/h15-17,20-21,25-27,29,48-49,58,62,65-75,105,125-126H,2-14,18-19,22-24,28,30-47,50-57H2,1H3,(H2,97,127)(H2,98,137)(H,101,108)(H,102,129)(H,103,128)(H,106,131)(H,107,132)(H,109,130)(H,110,142)(H,111,141)(H,112,144)(H,113,145)(H,114,138)(H,115,139)(H,116,140)(H,117,146)(H,118,143)(H,133,134)(H,135,136)(H4,99,100,104)(H,119,120,121,122)/t62-,65+,66+,67+,68+,69+,70-,71+,72+,73+,74+,75+/m1/s1
PubChem CID91929812
ChEMBLCHEMBL2070374
IUPHARN/A
BindingDB50389782
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: 4
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
23306Melanocortin receptor 3P41968MC3RHomo sapiens (Human)323
23307Melanocortin receptor 4P32245MC4RHomo sapiens (Human)332
23309Melanocortin receptor 5P33032MC5RHomo sapiens (Human)325
23308Melanocyte-stimulating hormone receptorQ01726MC1RHomo sapiens (Human)317

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