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Ligand

NameCHEMBL405791
Molecular formulaC55H67N15O9S2
IUPAC name(4S,7R,10S,13R,16S,19R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-2-ylmethyl)-7-(1H-indol-3-ylmethyl)-13-(naphthalen-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
Molecular weight1146.36
Hydrogen bond acceptor14
Hydrogen bond donor14
XlogP0.7
Synonyms(2S,3R)-2-{[(4S,7R,10S,13R,16S,19R)-19-[(2R)-2-amino-3-phenylpropanamido]-10-{3-[(diaminomethylidene)amino]propyl}-16-(1H-imidazol-2-ylmethyl)-7-(1H-indol-3-ylmethyl)-13-(naphthalen-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloic
BDBM50141034
Inchi KeyZZPIZTRTJLPEKP-FKSJIRLYSA-N
Inchi IDInChI=1S/C55H67N15O9S2/c1-30(71)46(47(57)72)70-54(79)44-29-81-80-28-43(68-48(73)37(56)23-31-11-3-2-4-12-31)53(78)67-42(26-45-60-21-22-61-45)52(77)66-40(24-33-15-9-14-32-13-5-6-16-35(32)33)50(75)64-39(19-10-20-62-55(58)59)49(74)65-41(51(76)69-44)25-34-27-63-38-18-8-7-17-36(34)38/h2-9,11-18,21-22,27,30,37,39-44,46,63,71H,10,19-20,23-26,28-29,56H2,1H3,(H2,57,72)(H,60,61)(H,64,75)(H,65,74)(H,66,77)(H,67,78)(H,68,73)(H,69,76)(H,70,79)(H4,58,59,62)/t30-,37-,39+,40-,41-,42+,43+,44-,46+/m1/s1
PubChem CID44285416
ChEMBLCHEMBL405791
IUPHARN/A
BindingDB50141034
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: 4
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
441392Melanocortin receptor 3P32244Mc3rRattus norvegicus (Rat)323
441393Melanocortin receptor 5P41149Mc5rMus musculus (Mouse)325
441390Melanocyte-stimulating hormone receptorQ01727Mc1rMus musculus (Mouse)315
441391Melanocyte-stimulating hormone receptorQ01726MC1RHomo sapiens (Human)317

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