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BDBM50429477

E3L055825
Internal ID: BDB055825
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055825/BDB055825.sdf
Basic Properties
Compound ID
E3L055825
Internal ID
BDB055825
Molecular formula
C19H12ClF3N6O2
Molecular weight
448.792000
Exact mass
448.066236
XLogP
5.4614
TPSA
104.8200
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
31 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
NZCHGHMPHKCWLR-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(Oc2ncnc3n[nH]cc23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
Aliases
BDBM50429477 (preferred) 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)phenyl]urea (source_name) BDBM50429477 (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:BDBM50429477 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50429477 Open - 10.1021/jm301537p PMID: 23362959
PubChem CID71575642 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc(Oc2ncnc3n[nH]cc23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055825/BDB055825.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055825/BDB055825.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055825/BDB055825.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055825/BDB055825.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055825/BDB055825.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50429477 IC50 >10000 nM Low DOI: 10.1021/jm301537p
PMID: 23362959 		1