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Ligand

NameCHEMBL3644314
Molecular formulaC47H69N17O9
IUPAC name(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(aminomethyl)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
Molecular weight1016.18
Hydrogen bond acceptor12
Hydrogen bond donor15
XlogP-3.1
SynonymsUS8846601, 62
BDBM135677
SCHEMBL10307983
Inchi KeyAKWRCCVKTUGZCR-SFGQYLDMSA-N
Inchi IDInChI=1S/C47H69N17O9/c1-26(65)58-32(16-9-19-55-46(50)51)40(68)63-36-23-38(66)54-18-8-7-15-31(39(49)67)59-43(71)35(22-28-25-57-30-14-6-5-13-29(28)30)62-41(69)33(17-10-20-56-47(52)53)60-42(70)34(21-27-11-3-2-4-12-27)61-45(73)37(24-48)64-44(36)72/h2-6,11-14,25,31-37,57H,7-10,15-24,48H2,1H3,(H2,49,67)(H,54,66)(H,58,65)(H,59,71)(H,60,70)(H,61,73)(H,62,69)(H,63,68)(H,64,72)(H4,50,51,55)(H4,52,53,56)/t31-,32-,33-,34+,35-,36-,37-/m0/s1
PubChem CID88590647
ChEMBLCHEMBL3644314
IUPHARN/A
BindingDB135677
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
463855Melanocortin receptor 4P32245MC4RHomo sapiens (Human)332

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