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BDBM50316495

E3L052339
Internal ID: BDB052339
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052339/BDB052339.sdf
Basic Properties
Compound ID
E3L052339
Internal ID
BDB052339
Molecular formula
C25H19F3N6O
Molecular weight
476.462000
Exact mass
476.157244
XLogP
6.2997
TPSA
87.6300
HBA / HBD
3 / 3
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 2150.00000000 nM
1 activity record(s) imported
InChIKey
MWENAPMGLKQUOH-UHFFFAOYSA-N
SMILES
O=C(Nc1ccccc1)Nc1ccc(-c2nn(CC(F)(F)F)cc2-c2ccnc3[nH]ccc23)cc1
Aliases
BDBM50316495 (preferred) N-Phenyl-N'-{4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]phenyl}urea (source_name) BDBM50316495 (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:BDBM50316495 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50316495 Open - 10.1021/jm901870q PMID: 20420387
PubChem CID46888609 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccccc1)Nc1ccc(-c2nn(CC(F)(F)F)cc2-c2ccnc3[nH]ccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052339/BDB052339.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052339/BDB052339.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052339/BDB052339.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052339/BDB052339.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052339/BDB052339.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50316495 IC50 2150 nM Low DOI: 10.1021/jm901870q
PMID: 20420387 		1