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BDBM116707

E3L004890
Internal ID: BDB004890
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004890/BDB004890.sdf
Basic Properties
Compound ID
E3L004890
Internal ID
BDB004890
Molecular formula
C23H20N6O3
Molecular weight
428.452000
Exact mass
428.159689
XLogP
2.9967
TPSA
132.1200
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 0.93000000 nM
1 activity record(s) imported
InChIKey
LOGBBCVHUWZQRE-UHFFFAOYSA-N
SMILES
COc1cc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)ccn1
Aliases
BDBM116707 (preferred) 4-[[3-[(2-Methoxypyridine-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide (source_name) BDBM116707 (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:BDBM116707 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116707 Open - 10.7270/Q21G0JZX
PubChem CID68078784 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004890/BDB004890.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004890/BDB004890.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004890/BDB004890.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004890/BDB004890.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004890/BDB004890.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116707 IC50 0.93 nM Very high DOI: 10.7270/Q21G0JZX 1