ADENINE

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII JAC85A2161
EPA CompTox DTXSID6022557

Structure

InChI Key GFFGJBXGBJISGV-UHFFFAOYSA-N
Smiles Nc1[nH]cnc2ncnc1-2
InChI
InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H5N5
Molecular Weight 135.13
AlogP -0.06
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Polar Surface Area 80.48
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 10.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase AKT family
- - - - 0-20
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase DMPK family AGC protein kinase ROCK subfamily
- - - - 28-80
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKA family
- - - - 14
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC alpha subfamily
- - - - 6
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase SGK family
- - - - 76
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase PDHK subfamily
- - - - 77
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK2 family
- - - - 0
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase MAPKAPK family CAMK protein kinase MAPKAPK subfamily
- - - - 80
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase PIM family
- - - - 20
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase GSK family
- - - - 0-57
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase ERK subfamily
- - - - 3-17
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase JNK subfamily
- - - - 0-33
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase p38 subfamily
- - - - 7-24
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase AUR family
- - - - 90-99
Enzyme Kinase Protein Kinase Other protein kinase group
- - - - 90-99
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE11 family
- - - - 88
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase PAKA subfamily
- - - - 36
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE7 family
- - - - 9
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- - - - 3-11
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Fak family
- - - - 5
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Fer family
- - - - 20
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase InsR family
- - - - 44
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
- - - - 78
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
- - - - 78
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- - - - 19
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Syk family
- - - - 56
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Tec family
- - - - 87
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase RAF family
- - - - 14-63
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase RIPK family
- - - - 11
Enzyme Oxidoreductase
- - - - 9-61.3
Enzyme Phosphatase
- - - - 19
Enzyme Protease Metallo protease Metallo protease MAE clan Metallo protease M34 family
- - - - 16
Enzyme Protease Metallo protease Metallo protease MAM clan Metallo protease M10A subfamily
- - - - -3-17
Enzyme Transferase
- - - - 45-68
Enzyme
- - - - -3-17
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 81.98-90.14
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Agaricus bisporus
- - - - 11
Bacillus anthracis
- - - - 16
Cricetulus griseus
- - - - 81.98-90.14
Homo sapiens
- - - 47.1 -3-61.3
Mus musculus
- - - - 6
Rattus norvegicus
- - - 29.2 10-35
Trypanosoma brucei
- - - 280 88-99

Cross References

Resources Reference
ChEBI 16708
ChEMBL CHEMBL226345
DrugBank DB00173
DrugCentral 89
FDA SRS JAC85A2161
Human Metabolome Database HMDB0000034
Guide to Pharmacology 4788
KEGG C00147
PDB ADE
PharmGKB PA448048
PubChem 190
SureChEMBL SCHEMBL8110
ZINC ZINC000000000882
CONTENTS