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Ligand

NameCHEMBL406891
Molecular formulaC52H67N15O9S2
IUPAC name(5R,8R,11S,14R,17S,20R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-20-[[(2S)-2-amino-3-phenylpropanoyl]amino]-14-benzyl-11-[3-(diaminomethylideneamino)propyl]-17-(1H-imidazol-5-ylmethyl)-8-(1H-indol-3-ylmethyl)-7,10,13,16,19-pentaoxo-1,2-dithia-6,9,12,15,18-pentazacyclohenicosane-5-carboxamide
Molecular weight1110.32
Hydrogen bond acceptor14
Hydrogen bond donor14
XlogP-0.2
SynonymsBDBM50141028
1N-(1-carbamoyl-2-hydroxypropyl)-16-[3-amino(imino)methylaminopropyl]-7-(1-amino-2-phenylethylcarboxamido)-13-benzyl-10-(1H-5-imidazolylmethyl)-19-(1H-3-indolylmethyl)-8,11,14,17,20-pentaoxo-4,5-dithia-9,12,15,18,21-pentaazacyclohenicosane-1-carb
Inchi KeyBGHGOKPNEQCGCY-RSTNRAGRSA-N
Inchi IDInChI=1S/C52H67N15O9S2/c1-29(68)43(44(54)69)67-47(72)38-18-20-77-78-27-42(66-45(70)35(53)21-30-11-4-2-5-12-30)51(76)65-41(24-33-26-57-28-60-33)50(75)63-39(22-31-13-6-3-7-14-31)48(73)61-37(17-10-19-58-52(55)56)46(71)64-40(49(74)62-38)23-32-25-59-36-16-9-8-15-34(32)36/h2-9,11-16,25-26,28-29,35,37-43,59,68H,10,17-24,27,53H2,1H3,(H2,54,69)(H,57,60)(H,61,73)(H,62,74)(H,63,75)(H,64,71)(H,65,76)(H,66,70)(H,67,72)(H4,55,56,58)/t29-,35+,37+,38-,39-,40-,41+,42+,43+/m1/s1
PubChem CID44285432
ChEMBLCHEMBL406891
IUPHARN/A
BindingDB50141028
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
23004Melanocortin receptor 3P32244Mc3rRattus norvegicus (Rat)323
23001Melanocortin receptor 4P56450Mc4rMus musculus (Mouse)332
23002Melanocortin receptor 5P41149Mc5rMus musculus (Mouse)325
23003Melanocyte-stimulating hormone receptorQ01726MC1RHomo sapiens (Human)317
23005Melanocyte-stimulating hormone receptorQ01727Mc1rMus musculus (Mouse)315

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