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BDBM116842

E3L005011
Internal ID: BDB005011
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB005011/BDB005011.sdf
Basic Properties
Compound ID
E3L005011
Internal ID
BDB005011
Molecular formula
C24H21N5O3
Molecular weight
427.464000
Exact mass
427.164440
XLogP
3.0854
TPSA
130.2300
HBA / HBD
6 / 4
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 0.83000000 nM
1 activity record(s) imported
InChIKey
XWKILAVPLLWQTA-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccc(CO)cc4)c3)ncnc12
Aliases
BDBM116842 (preferred) 4-[[3-[[4-(Hydroxymethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide (source_name) BDBM116842 (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:BDBM116842 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116842 Open - 10.7270/Q21G0JZX
PubChem CID66762042 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccc(CO)cc4)c3)ncnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005011/BDB005011.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005011/BDB005011.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005011/BDB005011.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005011/BDB005011.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005011/BDB005011.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116842 IC50 0.83 nM Very high DOI: 10.7270/Q21G0JZX 1