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BDBM116977

E3L005146
Internal ID: BDB005146
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB005146/BDB005146.sdf
Basic Properties
Compound ID
E3L005146
Internal ID
BDB005146
Molecular formula
C31H34N6O3
Molecular weight
538.652000
Exact mass
538.269239
XLogP
5.0188
TPSA
122.4700
HBA / HBD
7 / 3
Rotatable bonds
10
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 0.33000000 nM
1 activity record(s) imported
InChIKey
QSWPJTLRYDNNBP-HHHXNRCGSA-N
SMILES
COc1ccc(C(=O)Nc2cccc([C@@H](CCN3CCCCC3)Nc3ncnc4c(C(N)=O)cccc34)c2)cc1
Aliases
BDBM116977 (preferred) 4-[[(1R)-1-[3-[(4-methoxybenzoyl)amino]phenyl]-3-piperidin-1-ylpropyl]amino]quinazoline-8-carboxamide (source_name) BDBM116977 (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:BDBM116977 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116977 Open - 10.7270/Q21G0JZX
PubChem CID68082078 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)Nc2cccc([C@@H](CCN3CCCCC3)Nc3ncnc4c(C(N)=O)cccc34)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005146/BDB005146.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005146/BDB005146.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005146/BDB005146.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005146/BDB005146.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005146/BDB005146.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116977 IC50 0.33 nM Very high DOI: 10.7270/Q21G0JZX 1