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BDBM50489125

E3L057682
Internal ID: BDB057682
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057682/BDB057682.sdf
Basic Properties
Compound ID
E3L057682
Internal ID
BDB057682
Molecular formula
C18H19N7
Molecular weight
333.399000
Exact mass
333.170194
XLogP
2.4652
TPSA
89.2800
HBA / HBD
4 / 3
Rotatable bonds
3
Heavy atoms / rings
25 / 5
Activity summary
Ki < 100000.00000000 nM
1 activity record(s) imported
InChIKey
DNIJCXVBKOHALG-GOSISDBHSA-N
SMILES
Cc1nc[nH]c1[C@@H]1c2nc[nH]c2CCN1Cc1nc2ccccc2[nH]1
Aliases
BDBM50489125 (preferred) (4R)-5-(1H-benzimidazol-2-ylmethyl)-4-(5-methyl-1H-imidazol-4-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine (source_name) BDBM50489125 (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:BDBM50489125 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50489125 Open - 10.1007/s00044-013-0547-y
PubChem CID76309526 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc[nH]c1[C@@H]1c2nc[nH]c2CCN1Cc1nc2ccccc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057682/BDB057682.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057682/BDB057682.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057682/BDB057682.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057682/BDB057682.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057682/BDB057682.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50489125 Ki <100000 nM Uncertain DOI: 10.1007/s00044-013-0547-y 1