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Ligand

NameCHEMBL507053
Molecular formulaC64H69N15O18S5
IUPAC nameN-[2-[[2-(dimethylamino)acetyl]amino]ethyl]-2-[(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]-1,3-thiazole-4-carboxamide
Molecular weight1496.64
Hydrogen bond acceptor31
Hydrogen bond donor10
XlogP3.3
SynonymsBDBM50258829
Inchi KeyCMHBSBXLXUUEAE-PKUZTAEDSA-N
Inchi IDInChI=1S/C64H69N15O18S5/c1-26(80)43-56(87)75-44(27(2)92-9)59-71-37(25-100-59)55(86)76-47-49-50(97-41-16-64(4,90)51(78(7)8)28(3)96-41)63(89)94-18-29-11-10-12-38-42(29)31(19-93-49)48(79(38)91)62(88)95-20-32(67-53(84)35-24-102-61(47)72-35)58-68-33(21-99-58)45-30(57-69-36(23-98-57)54(85)74-43)15-39(81)46(73-45)60-70-34(22-101-60)52(83)66-14-13-65-40(82)17-77(5)6/h10-12,15,21-26,28,32,41,43,47,49-51,80-81,90-91H,13-14,16-20H2,1-9H3,(H,65,82)(H,66,83)(H,67,84)(H,74,85)(H,75,87)(H,76,86)/b44-27+/t26-,28+,32+,41+,43+,47+,49+,50+,51-,64+/m1/s1
PubChem CID25135102
ChEMBLCHEMBL507053
IUPHARN/A
BindingDB50258829
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
558679Type-2 angiotensin II receptorP50052AGTR2Homo sapiens (Human)363

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