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Ligand

NameCHEMBL3955172
Molecular formulaC49H72N14O9
IUPAC name(2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(4-aminobutyl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
Molecular weight1001.2
Hydrogen bond acceptor11
Hydrogen bond donor13
XlogP-0.3
SynonymsUS9447148, 9.53
BDBM250671
SCHEMBL12657702
US9447148, 9.40
Inchi KeyCATZYTHJWOAGOB-BUXPKPHFSA-N
Inchi IDInChI=1S/C49H72N14O9/c1-3-4-16-34(57-29(2)64)43(67)60-37-20-21-41(65)54-25-22-38(47(71)62-39(42(51)66)27-31-28-56-33-17-9-8-15-32(31)33)61-44(68)36(19-12-24-55-49(52)53)59-48(72)40(26-30-13-6-5-7-14-30)63-45(69)35(58-46(37)70)18-10-11-23-50/h5-9,13-15,17,28,34-40,56H,3-4,10-12,16,18-27,50H2,1-2H3,(H2,51,66)(H,54,65)(H,57,64)(H,58,70)(H,59,72)(H,60,67)(H,61,68)(H,62,71)(H,63,69)(H4,52,53,55)/t34-,35-,36-,37-,38-,39-,40+/m0/s1
PubChem CID88944292
ChEMBLCHEMBL3955172
IUPHARN/A
BindingDB250671
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
536941Melanocortin receptor 4P32245MC4RHomo sapiens (Human)332
536940Melanocyte-stimulating hormone receptorQ01726MC1RHomo sapiens (Human)317

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