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BDBM116727

E3L004907
Internal ID: BDB004907
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004907/BDB004907.sdf
Basic Properties
Compound ID
E3L004907
Internal ID
BDB004907
Molecular formula
C23H20N8O
Molecular weight
424.468000
Exact mass
424.176007
XLogP
3.3661
TPSA
123.6400
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 5.10000000 nM
1 activity record(s) imported
InChIKey
ZJTCESMUJZZNAL-UHFFFAOYSA-N
SMILES
Cn1cnc2c(Nc3cccc(CNc4ncnc5c(C(N)=O)cccc45)c3)nccc21
Aliases
BDBM116727 (preferred) 4-[3-(1-Methyl-1H-imidazo[4,5-c]pyridin-4-ylamino)-benzylamino]-quinazoline-8-carboxylic acid amide (source_name) BDBM116727 (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:BDBM116727 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116727 Open - 10.7270/Q21G0JZX
PubChem CID66762191 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnc2c(Nc3cccc(CNc4ncnc5c(C(N)=O)cccc45)c3)nccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004907/BDB004907.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004907/BDB004907.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004907/BDB004907.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004907/BDB004907.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004907/BDB004907.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116727 IC50 5.1 nM Very high DOI: 10.7270/Q21G0JZX 1