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Ligand

Namenocathiacin acid
Molecular formulaC58H56N12O18S5
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]-1,3-thiazole-4-carboxylic acid
Molecular weight1369.45
Hydrogen bond acceptor30
Hydrogen bond donor9
XlogP1.9
SynonymsCHEMBL467872
BDBM50258824
Inchi KeyABFLENNUCCPFIK-PYICNBCASA-N
Inchi IDInChI=1S/C58H56N12O18S5/c1-21(71)37-49(76)67-38(22(2)83-7)52-62-31(19-91-52)48(75)68-41-43-44(88-35-12-58(4,81)45(69(5)6)23(3)87-35)57(80)85-13-24-9-8-10-33-36(24)26(14-84-43)42(70(33)82)56(79)86-15-27(59-46(73)29-18-92-54(41)63-29)51-60-28(16-90-51)39-25(50-61-30(17-89-50)47(74)66-37)11-34(72)40(65-39)53-64-32(20-93-53)55(77)78/h8-11,16-21,23,27,35,37,41,43-45,71-72,81-82H,12-15H2,1-7H3,(H,59,73)(H,66,74)(H,67,76)(H,68,75)(H,77,78)/b38-22+/t21-,23+,27+,35+,37+,41+,43+,44+,45-,58+/m1/s1
PubChem CID23584461
ChEMBLCHEMBL467872
IUPHARN/A
BindingDB50258824
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
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GLASS IDNameUniProtGeneSpeciesLength
557329Type-2 angiotensin II receptorP50052AGTR2Homo sapiens (Human)363

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