< Back to small molecule database

BDBM24720

E3L000747
Internal ID: BDB000747
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000747/BDB000747.sdf
Basic Properties
Compound ID
E3L000747
Internal ID
BDB000747
Molecular formula
C15H15N3
Molecular weight
237.306000
Exact mass
237.126597
XLogP
3.3551
TPSA
44.4700
HBA / HBD
1 / 2
Rotatable bonds
0
Heavy atoms / rings
18 / 4
Activity summary
IC50 unknown 42.00000000 nM
1 activity record(s) imported
InChIKey
HEOHDCAIYRDHHZ-UHFFFAOYSA-N
SMILES
Cc1[nH]nc2c1CCCc1c-2[nH]c2ccccc12
Aliases
BDBM24720 (preferred) 5-Methyl-3,4,17-triazatetracyclo[8.7.0.0^{2,6}.0^{11,16}]heptadeca-1(10),2,5,11,13,15-hexaene (source_name) BDBM24720 (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:BDBM24720 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM24720 Open - 10.1021/jm800052b PMID: 18630890
PubChem CID135929099 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1[nH]nc2c1CCCc1c-2[nH]c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000747/BDB000747.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000747/BDB000747.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000747/BDB000747.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000747/BDB000747.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000747/BDB000747.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM24720 IC50 42 nM High DOI: 10.1021/jm800052b
PMID: 18630890 		1