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BDBM116897

E3L005066
Internal ID: BDB005066
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB005066/BDB005066.sdf
Basic Properties
Compound ID
E3L005066
Internal ID
BDB005066
Molecular formula
C26H23N5O3
Molecular weight
453.502000
Exact mass
453.180090
XLogP
3.5523
TPSA
110.4400
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 19.00000000 nM
1 activity record(s) imported
InChIKey
DAIWPAQKPHJILU-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)Nc2ccc3c(c2)CN(c2ncnc4c(C(N)=O)cccc24)CC3)cc1
Aliases
BDBM116897 (preferred) 4-[7-[(4-methoxybenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]quinazoline-8-carboxamide (source_name) BDBM116897 (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:BDBM116897 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116897 Open - 10.7270/Q21G0JZX
PubChem CID66763063 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)Nc2ccc3c(c2)CN(c2ncnc4c(C(N)=O)cccc24)CC3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005066/BDB005066.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005066/BDB005066.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005066/BDB005066.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005066/BDB005066.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005066/BDB005066.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116897 IC50 19 nM High DOI: 10.7270/Q21G0JZX 1