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Ligand

NameCHEMBL508306
Molecular formulaC65H70N14O18S5
IUPAC name2-[(1S,18S,21E,28S,29S,30S)-30-[(2S,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-9,52-dihydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide
Molecular weight1495.66
Hydrogen bond acceptor31
Hydrogen bond donor9
XlogP3.9
SynonymsBDBM50258827
Inchi KeyBWCXVLNREMJDMQ-OSOWYNGYSA-N
Inchi IDInChI=1S/C65H70N14O18S5/c1-28(80)44-57(86)75-45(29(2)91-7)60-71-39(27-100-60)56(85)76-48-50-51(97-42-19-65(4,89)52(77(5)6)30(3)96-42)64(88)94-20-31-10-8-11-40-43(31)33(21-93-50)49(79(40)90)63(87)95-22-34(67-54(83)37-26-102-62(48)72-37)59-68-35(23-99-59)46-32(58-69-38(25-98-58)55(84)74-44)18-41(81)47(73-46)61-70-36(24-101-61)53(82)66-12-9-13-78-14-16-92-17-15-78/h8,10-11,18,23-28,30,34,42,44,48,50-52,80-81,89-90H,9,12-17,19-22H2,1-7H3,(H,66,82)(H,67,83)(H,74,84)(H,75,86)(H,76,85)/b45-29+/t28-,30+,34+,42+,44+,48+,50+,51+,52-,65+/m1/s1
PubChem CID16725318
ChEMBLCHEMBL508306
IUPHARN/A
BindingDB50258827
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
558324Type-2 angiotensin II receptorP50052AGTR2Homo sapiens (Human)363

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