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BDBM116949

E3L005118
Internal ID: BDB005118
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB005118/BDB005118.sdf
Basic Properties
Compound ID
E3L005118
Internal ID
BDB005118
Molecular formula
C25H23N5O3
Molecular weight
441.491000
Exact mass
441.180090
XLogP
3.9101
TPSA
119.2300
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 0.33000000 nM
1 activity record(s) imported
InChIKey
LEKLEQSVVRJEHN-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)Nc2cc(CNc3ncnc4c(C(N)=O)cccc34)ccc2C)cc1
Aliases
BDBM116949 (preferred) 4-[[3-[(4-Methoxybenzoyl)amino]-4-methylphenyl]methylamino]quinazoline-8-carboxamide (source_name) BDBM116949 (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:BDBM116949 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116949 Open - 10.7270/Q21G0JZX
PubChem CID66763555 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)Nc2cc(CNc3ncnc4c(C(N)=O)cccc34)ccc2C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005118/BDB005118.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005118/BDB005118.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005118/BDB005118.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005118/BDB005118.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005118/BDB005118.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116949 IC50 0.33 nM Very high DOI: 10.7270/Q21G0JZX 1