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Ligand

NameSCHEMBL8369995
Molecular formulaC49H70N18O9
IUPAC name(2S,5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-[(2-cyanophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
Molecular weight1055.22
Hydrogen bond acceptor13
Hydrogen bond donor15
XlogP-3.6
SynonymsBDBM160166
US9040663, 12
CHEMBL3663328
Inchi KeyBHDPSUNZDKCRLI-OFDRTADWSA-N
Inchi IDInChI=1S/C49H70N18O9/c1-27(68)61-34(14-7-21-58-48(53)54)42(71)64-36-16-17-40(69)57-20-6-13-33(41(52)70)62-46(75)39(24-30-26-60-32-12-5-4-11-31(30)32)67-43(72)35(15-8-22-59-49(55)56)63-47(76)38(23-28-9-2-3-10-29(28)25-51)66-45(74)37(18-19-50)65-44(36)73/h2-5,9-12,26,33-39,60H,6-8,13-24,50H2,1H3,(H2,52,70)(H,57,69)(H,61,68)(H,62,75)(H,63,76)(H,64,71)(H,65,73)(H,66,74)(H,67,72)(H4,53,54,58)(H4,55,56,59)/t33-,34-,35-,36-,37-,38+,39-/m0/s1
PubChem CID88287621
ChEMBLCHEMBL3663328
IUPHARN/A
BindingDB160166
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
465829Melanocortin receptor 4P32245MC4RHomo sapiens (Human)332
517451Melanocyte-stimulating hormone receptorQ01726MC1RHomo sapiens (Human)317

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