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BDBM24719

E3L000746
Internal ID: BDB000746
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000746/BDB000746.sdf
Basic Properties
Compound ID
E3L000746
Internal ID
BDB000746
Molecular formula
C13H11N3
Molecular weight
209.252000
Exact mass
209.095297
XLogP
2.7706
TPSA
44.4700
HBA / HBD
1 / 2
Rotatable bonds
0
Heavy atoms / rings
16 / 4
Activity summary
IC50 unknown 870.00000000 nM
1 activity record(s) imported
InChIKey
JHGGFQICWDUZTH-UHFFFAOYSA-N
SMILES
Cc1[nH]nc2c1Cc1c-2[nH]c2ccccc12
Aliases
BDBM24719 (preferred) 13-Methyl-8,11,12-triazatetracyclo[7.6.0.0^{2,7}.0^{10,14}]pentadeca-1(9),2,4,6,10,13-hexaene (source_name) BDBM24719 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14965 AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6
Aurora kinase A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM24719 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM24719 Open - 10.1021/jm800052b PMID: 18630890
PubChem CID135929098 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1[nH]nc2c1Cc1c-2[nH]c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000746/BDB000746.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000746/BDB000746.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000746/BDB000746.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000746/BDB000746.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000746/BDB000746.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM24719 IC50 870 nM Moderate DOI: 10.1021/jm800052b
PMID: 18630890 		1