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Ligand

NameSCHEMBL7863286
Molecular formulaC50H70N18O9
IUPAC name(2S,5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
Molecular weight1067.23
Hydrogen bond acceptor12
Hydrogen bond donor15
XlogP-2.6
SynonymsUS8846601, 75
CHEMBL3644324
BDBM135690
Inchi KeyAQGKZYJIULATAA-IJRTVYNZSA-N
Inchi IDInChI=1S/C50H70N18O9/c1-28(69)62-35(14-8-20-58-49(52)53)43(72)64-36-15-7-19-57-41(70)18-17-34(42(51)71)63-47(76)39(23-30-25-60-33-13-6-5-12-32(30)33)67-44(73)37(16-9-21-59-50(54)55)65-46(75)38(22-29-10-3-2-4-11-29)66-48(77)40(68-45(36)74)24-31-26-56-27-61-31/h2-6,10-13,25-27,34-40,60H,7-9,14-24H2,1H3,(H2,51,71)(H,56,61)(H,57,70)(H,62,69)(H,63,76)(H,64,72)(H,65,75)(H,66,77)(H,67,73)(H,68,74)(H4,52,53,58)(H4,54,55,59)/t34-,35-,36-,37-,38+,39-,40-/m0/s1
PubChem CID49858127
ChEMBLCHEMBL3644324
IUPHARN/A
BindingDB135690
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
464291Melanocortin receptor 4P32245MC4RHomo sapiens (Human)332

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