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Ligand

NameCHEMBL405408
Molecular formulaC55H67N15O9S2
IUPAC name(4R,7R,10S,13S,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-5-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
SynonymsBDBM50141033
1N-(1-carbamoyl-2-hydroxypropyl)-15-[3-amino(imino)methylaminopropyl]-6-(1-amino-2-phenylethylcarboxamido)-9-(1H-5-imidazolylmethyl)-18-(1H-3-indolylmethyl)-12-(1-naphthylmethyl)-7,10,13,16,19-pentaoxo-3,4-dithia-8,11,14,17,20-pentaazacycloicosan
Inchi KeyAHKPRMYZYZMEDA-SCTWWAJVSA-N
Inchi IDInChI=1S/C55H67N15O9S2/c1-30(71)46(47(57)72)70-54(79)45-28-81-80-27-44(68-48(73)38(56)21-31-11-3-2-4-12-31)53(78)67-43(24-35-26-60-29-63-35)52(77)66-41(22-33-15-9-14-32-13-5-6-16-36(32)33)50(75)64-40(19-10-20-61-55(58)59)49(74)65-42(51(76)69-45)23-34-25-62-39-18-8-7-17-37(34)39/h2-9,11-18,25-26,29-30,38,40-46,62,71H,10,19-24,27-28,56H2,1H3,(H2,57,72)(H,60,63)(H,64,75)(H,65,74)(H,66,77)(H,67,78)(H,68,73)(H,69,76)(H,70,79)(H4,58,59,61)/t30-,38-,40+,41+,42-,43+,44+,45+,46+/m1/s1
PubChem CID44285239
ChEMBLCHEMBL405408
IUPHARN/A
BindingDB50141033
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
5648Melanocyte-stimulating hormone receptorQ01726MC1RHomo sapiens (Human)317

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