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Ligand

NameCHEMBL2096742
Molecular formulaC54H71N15O9
IUPAC name(3S,6S,9R,12S,15R,23S)-15-[[(2R)-2-acetamidohexanoyl]amino]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
Molecular weight1074.26
Hydrogen bond acceptor11
Hydrogen bond donor13
XlogP1.3
SynonymsBDBM50410410
CID44366078
21-(2-Acetylamino-hexanoylamino)-7-[3-(diaminomethaniminium)-propyl]-10-(1H-indol-3-ylmethyl)-4-naphthalen-2-ylmethyl-2,5,8,11,19,22-hexaoxo-3,6,9,12,18,23-hexaaza-tricyclo[21.7.0.0*24,29*]triaconta-24(29),25,27
Shu-9119
BDBM50121268
Inchi KeyGGYWLZFXFKFWKL-GLWNXGLNSA-N
Inchi IDInChI=1S/C54H71N15O9/c1-3-4-15-40(63-31(2)70)48(73)69-45-27-46(71)59-21-10-9-17-39(47(55)72)64-51(76)43(25-35-28-61-38-16-8-7-14-37(35)38)67-49(74)41(18-11-22-60-54(56)57)65-50(75)42(24-32-19-20-33-12-5-6-13-34(33)23-32)66-52(77)44(68-53(45)78)26-36-29-58-30-62-36/h5-8,12-14,16,19-20,23,28-30,39-45,61H,3-4,9-11,15,17-18,21-22,24-27H2,1-2H3,(H2,55,72)(H,58,62)(H,59,71)(H,63,70)(H,64,76)(H,65,75)(H,66,77)(H,67,74)(H,68,78)(H,69,73)(H4,56,57,60)/t39-,40+,41-,42+,43-,44-,45+/m0/s1
PubChem CID70691332
ChEMBLCHEMBL2096742
IUPHARN/A
BindingDB50121268, 50410410
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: 8
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
96207Melanocortin receptor 3P41968MC3RHomo sapiens (Human)323
96209Melanocortin receptor 3P33033Mc3rMus musculus (Mouse)323
96202Melanocortin receptor 4P32245MC4RHomo sapiens (Human)332
96205Melanocortin receptor 4P56450Mc4rMus musculus (Mouse)332
96204Melanocortin receptor 5P41149Mc5rMus musculus (Mouse)325
96206Melanocortin receptor 5P33032MC5RHomo sapiens (Human)325
96203Melanocyte-stimulating hormone receptorQ01726MC1RHomo sapiens (Human)317
96208Melanocyte-stimulating hormone receptorQ01727Mc1rMus musculus (Mouse)315

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