< Back to small molecule database

BDBM116844

E3L005013
Internal ID: BDB005013
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB005013/BDB005013.sdf
Basic Properties
Compound ID
E3L005013
Internal ID
BDB005013
Molecular formula
C24H21ClN6O2
Molecular weight
460.925000
Exact mass
460.141452
XLogP
4.5109
TPSA
122.8900
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 0.86000000 nM
1 activity record(s) imported
InChIKey
JXYHLSHMUKGXOI-UHFFFAOYSA-N
SMILES
Cc1ccc(C(=O)Nc2cccc(C(C)Nc3ncnc4c(C(N)=O)cc(Cl)cc34)c2)cn1
Aliases
BDBM116844 (preferred) 6-Chloro-4-[1-[3-[(6-methylpyridine-3-carbonyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide (source_name) BDBM116844 (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:BDBM116844 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116844 Open - 10.7270/Q21G0JZX
PubChem CID66763782 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(=O)Nc2cccc(C(C)Nc3ncnc4c(C(N)=O)cc(Cl)cc34)c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005013/BDB005013.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005013/BDB005013.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005013/BDB005013.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005013/BDB005013.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005013/BDB005013.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116844 IC50 0.86 nM Very high DOI: 10.7270/Q21G0JZX 1