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Ligand

NameCHEMBL508501
Molecular formulaC54H69N15O9
IUPAC name(3R,6S,9S,17S,20S,23S,25R)-9-[[(2S)-2-acetamidohexanoyl]amino]-25-(diaminomethylideneamino)-6-(1H-imidazol-5-ylmethyl)-20-(1H-indol-3-ylmethyl)-3-(naphthalen-2-ylmethyl)-2,5,8,11,19,22-hexaoxo-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide
Molecular weight1072.24
Hydrogen bond acceptor11
Hydrogen bond donor12
XlogP0.9
SynonymsBDBM50268800
Ac-Nle-c[Asp-His-DNal(2'')-cis-4-guanidinyl-Pro-Trp-Lys]-NH2
Inchi KeyAODONYDDQNDROG-KJOXKCFISA-N
Inchi IDInChI=1S/C54H69N15O9/c1-3-4-14-40(62-30(2)70)48(73)66-43-25-46(71)59-19-10-9-16-39(47(55)72)64-49(74)41(22-34-26-60-38-15-8-7-13-37(34)38)67-52(77)45-24-36(63-54(56)57)28-69(45)53(78)44(21-31-17-18-32-11-5-6-12-33(32)20-31)68-50(75)42(65-51(43)76)23-35-27-58-29-61-35/h5-8,11-13,15,17-18,20,26-27,29,36,39-45,60H,3-4,9-10,14,16,19,21-25,28H2,1-2H3,(H2,55,72)(H,58,61)(H,59,71)(H,62,70)(H,64,74)(H,65,76)(H,66,73)(H,67,77)(H,68,75)(H4,56,57,63)/t36-,39+,40+,41+,42+,43+,44-,45+/m1/s1
PubChem CID44158255
ChEMBLCHEMBL508501
IUPHARN/A
BindingDB50268800
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
442099Melanocortin receptor 3P41968MC3RHomo sapiens (Human)323
10142Melanocortin receptor 4P32245MC4RHomo sapiens (Human)332
442100Melanocortin receptor 5P33032MC5RHomo sapiens (Human)325
10141Melanocyte-stimulating hormone receptorQ01726MC1RHomo sapiens (Human)317

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