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Ligand

NameCHEMBL510526
Molecular formulaC62H66N14O17S5
IUPAC nameN-[2-(dimethylamino)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 weight1439.59
Hydrogen bond acceptor30
Hydrogen bond donor9
XlogP3.9
SynonymsBDBM50258825
Inchi KeyCSEXVIOYIBKSFG-OSMKVLJESA-N
Inchi IDInChI=1S/C62H66N14O17S5/c1-25(77)41-54(83)72-42(26(2)88-9)57-68-36(24-96-57)53(82)73-45-47-48(93-39-16-62(4,86)49(75(7)8)27(3)92-39)61(85)90-17-28-11-10-12-37-40(28)30(18-89-47)46(76(37)87)60(84)91-19-31(64-51(80)34-23-98-59(45)69-34)56-65-32(20-95-56)43-29(55-66-35(22-94-55)52(81)71-41)15-38(78)44(70-43)58-67-33(21-97-58)50(79)63-13-14-74(5)6/h10-12,15,20-25,27,31,39,41,45,47-49,77-78,86-87H,13-14,16-19H2,1-9H3,(H,63,79)(H,64,80)(H,71,81)(H,72,83)(H,73,82)/b42-26+/t25-,27+,31+,39+,41+,45+,47+,48+,49-,62+/m1/s1
PubChem CID136059719
ChEMBLCHEMBL510526
IUPHARN/A
BindingDB50258825
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
558792Type-2 angiotensin II receptorP50052AGTR2Homo sapiens (Human)363

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