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Ligand

NameCHEMBL574212
Molecular formulaC60H69ClN10O8S
IUPAC name(2Z)-2-[(2E,4E)-5-[1-[6-[2-[5-[6-[(3-chlorophenyl)methylamino]-9-[(1S,2R,3S,4R,5R)-3,4-dihydroxy-5-(methylcarbamoyl)-2-bicyclo[3.1.0]hexanyl]purin-2-yl]pent-4-ynoylamino]ethylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
Molecular weight1125.78
Hydrogen bond acceptor13
Hydrogen bond donor6
XlogP6.3
SynonymsN/A
Inchi KeyBJRYADSSKIBSOD-HMXAIGQHSA-N
Inchi IDInChI=1S/C60H69ClN10O8S/c1-7-69-45-29-28-40(80(77,78)79)34-42(45)59(4,5)46(69)23-10-8-11-24-47-58(2,3)41-21-13-14-22-44(41)70(47)32-17-9-12-26-49(72)63-30-31-64-50(73)27-16-15-25-48-67-55(65-36-38-19-18-20-39(61)33-38)51-56(68-48)71(37-66-51)52-43-35-60(43,57(76)62-6)54(75)53(52)74/h8,10-11,13-14,18-24,28-29,33-34,37,43,52-54,74-75H,7,9,12,16-17,26-27,30-32,35-36H2,1-6H3,(H4-,62,63,64,65,67,68,72,73,76,77,78,79)/t43-,52-,53+,54+,60-/m1/s1
PubChem CID45483968
ChEMBLCHEMBL574212
IUPHARN/A
BindingDB50300278
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.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

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Total entries: 4
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
25395Adenosine receptor A1P30542ADORA1Homo sapiens (Human)326
25396Adenosine receptor A2aP29274ADORA2AHomo sapiens (Human)412
25397Adenosine receptor A3P0DMS8ADORA3Homo sapiens (Human)318
25398Adenosine receptor A3P28647Adora3Rattus norvegicus (Rat)320

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