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BDBM116903

E3L005072
Internal ID: BDB005072
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB005072/BDB005072.sdf
Basic Properties
Compound ID
E3L005072
Internal ID
BDB005072
Molecular formula
C25H32N6O2
Molecular weight
448.571000
Exact mass
448.258674
XLogP
2.3859
TPSA
112.1800
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 32.00000000 nM
1 activity record(s) imported
InChIKey
JXMNWIWHMKVRKH-UHFFFAOYSA-N
SMILES
CC(C)N1CCC(C(=O)Nc2cccc(CNC3=NC=NC4C(C(N)=O)=CCC=C34)c2)CC1
Aliases
BDBM116903 (preferred) 4-[[3-[(1-propan-2-ylpiperidine-4-carbonyl)amino]phenyl]methylimino]-6,8a-dihydro-3H-quinazoline-8-carboxamide (source_name) BDBM116903 (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:BDBM116903 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116903 Open - 10.7270/Q21G0JZX
PubChem CID136277831 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N1CCC(C(=O)Nc2cccc(CNC3=NC=NC4C(C(N)=O)=CCC=C34)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005072/BDB005072.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005072/BDB005072.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005072/BDB005072.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005072/BDB005072.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005072/BDB005072.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116903 IC50 32 nM High DOI: 10.7270/Q21G0JZX 1