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BDBM50377241

E3L054432
Internal ID: BDB054432
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054432/BDB054432.sdf
Basic Properties
Compound ID
E3L054432
Internal ID
BDB054432
Molecular formula
C17H12N6O2
Molecular weight
332.323000
Exact mass
332.102174
XLogP
2.6523
TPSA
105.8200
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 292.00000000 nM
1 activity record(s) imported
InChIKey
SRUYEOQJIXGTDT-UHFFFAOYSA-N
SMILES
O=C(O)c1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1
Aliases
BDBM50377241 (preferred) 4-[(3-Phenyltriazolo[4,5-d]pyrimidin-5-yl)amino]benzoic acid (source_name) BDBM50377241 (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:BDBM50377241 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50377241 Open - 10.1016/j.bmcl.2008.05.001 PMID: 18502127
PubChem CID44448320 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054432/BDB054432.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054432/BDB054432.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054432/BDB054432.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054432/BDB054432.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054432/BDB054432.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50377241 IC50 292 nM Moderate DOI: 10.1016/j.bmcl.2008.05.001
PMID: 18502127 		1