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BDBM116772

E3L004944
Internal ID: BDB004944
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004944/BDB004944.sdf
Basic Properties
Compound ID
E3L004944
Internal ID
BDB004944
Molecular formula
C21H25N5O
Molecular weight
363.465000
Exact mass
363.205910
XLogP
0.9343
TPSA
84.1400
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 150.00000000 nM
1 activity record(s) imported
InChIKey
MUFCACSRTIFNRI-GOSISDBHSA-N
SMILES
CN(C[C@@H](Nc1ncnc2c1=CCCC=2C(N)=O)c1ccccc1)C1CC1
Aliases
BDBM116772 (preferred) 4-[[(1S)-2-[cyclopropyl(methyl)amino]-1-phenylethyl]amino]-6,7-dihydroquinazoline-8-carboxamide (source_name) BDBM116772 (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:BDBM116772 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116772 Open - 10.7270/Q21G0JZX
PubChem CID68079076 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C[C@@H](Nc1ncnc2c1=CCCC=2C(N)=O)c1ccccc1)C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004944/BDB004944.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004944/BDB004944.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004944/BDB004944.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004944/BDB004944.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004944/BDB004944.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116772 IC50 150 nM Moderate DOI: 10.7270/Q21G0JZX 1