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BDBM116821

E3L004990
Internal ID: BDB004990
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004990/BDB004990.sdf
Basic Properties
Compound ID
E3L004990
Internal ID
BDB004990
Molecular formula
C27H27N5O4
Molecular weight
485.544000
Exact mass
485.206304
XLogP
4.1793
TPSA
128.4600
HBA / HBD
7 / 3
Rotatable bonds
10
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 0.21000000 nM
1 activity record(s) imported
InChIKey
IHDFFGIONOKCLR-HSZRJFAPSA-N
SMILES
COCC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(OC)cc2)c1
Aliases
BDBM116821 (preferred) 4-[[(1R)-3-methoxy-1-[3-[(4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide (source_name) BDBM116821 (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:BDBM116821 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116821 Open - 10.7270/Q21G0JZX
PubChem CID68081685 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(OC)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004990/BDB004990.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004990/BDB004990.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004990/BDB004990.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004990/BDB004990.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004990/BDB004990.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116821 IC50 0.21 nM Very high DOI: 10.7270/Q21G0JZX 1