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BDBM116725

E3L004905
Internal ID: BDB004905
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004905/BDB004905.sdf
Basic Properties
Compound ID
E3L004905
Internal ID
BDB004905
Molecular formula
C21H16F3N7O2
Molecular weight
455.400000
Exact mass
455.131757
XLogP
3.3350
TPSA
138.6800
HBA / HBD
6 / 4
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 0.22000000 nM
1 activity record(s) imported
InChIKey
QUXMKGGVROUWSP-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4cc(C(F)(F)F)n[nH]4)c3)ncnc12
Aliases
BDBM116725 (preferred) 4-[[3-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide (source_name) BDBM116725 (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:BDBM116725 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116725 Open - 10.7270/Q21G0JZX
PubChem CID66763748 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4cc(C(F)(F)F)n[nH]4)c3)ncnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004905/BDB004905.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004905/BDB004905.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004905/BDB004905.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004905/BDB004905.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004905/BDB004905.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116725 IC50 0.22 nM Very high DOI: 10.7270/Q21G0JZX 1