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Ligand

NameCHEMBL406842
Molecular formulaC51H64ClN15O9S2
IUPAC name(4S,7R,10S,13S,16S,19R)-N-[(2R,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-13-[(4-chlorophenyl)methyl]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
Molecular weight1130.74
Hydrogen bond acceptor14
Hydrogen bond donor14
XlogP0.1
Synonyms1N-(1-carbamoyl-2-hydroxypropyl)-15-[3-amino(imino)methylaminopropyl]-6-(1-amino-2-phenylethylcarboxamido)-12-(4-chlorobenzyl)-9-(1H-5-imidazolylmethyl)-18-(1H-3-indolylmethyl)-7,10,13,16,19-pentaoxo-3,4-dithia-8,11,14,17,20-pentaazacycloicosane-
BDBM50141027
Inchi KeyWZAMLQNJEPHSTH-JMCLYXOWSA-N
Inchi IDInChI=1S/C51H64ClN15O9S2/c1-27(68)42(43(54)69)67-50(76)41-25-78-77-24-40(65-44(70)34(53)18-28-8-3-2-4-9-28)49(75)64-39(21-32-23-57-26-60-32)48(74)62-37(19-29-13-15-31(52)16-14-29)46(72)61-36(12-7-17-58-51(55)56)45(71)63-38(47(73)66-41)20-30-22-59-35-11-6-5-10-33(30)35/h2-6,8-11,13-16,22-23,26-27,34,36-42,59,68H,7,12,17-21,24-25,53H2,1H3,(H2,54,69)(H,57,60)(H,61,72)(H,62,74)(H,63,71)(H,64,75)(H,65,70)(H,66,73)(H,67,76)(H4,55,56,58)/t27-,34+,36-,37-,38+,39-,40-,41+,42+/m0/s1
PubChem CID44285234
ChEMBLCHEMBL406842
IUPHARN/A
BindingDB50141027
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: 5
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
385940Melanocortin receptor 3P32244Mc3rRattus norvegicus (Rat)323
385938Melanocortin receptor 4P56450Mc4rMus musculus (Mouse)332
385941Melanocortin receptor 5P41149Mc5rMus musculus (Mouse)325
385939Melanocyte-stimulating hormone receptorQ01727Mc1rMus musculus (Mouse)315
385942Melanocyte-stimulating hormone receptorQ01726MC1RHomo sapiens (Human)317

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