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BDBM50318091

E3L052417
Internal ID: BDB052417
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052417/BDB052417.sdf
Basic Properties
Compound ID
E3L052417
Internal ID
BDB052417
Molecular formula
C18H18N6O2
Molecular weight
350.382000
Exact mass
350.149124
XLogP
1.8268
TPSA
107.9500
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 128.00000000 nM
1 activity record(s) imported
InChIKey
XCYGTFKOOGNUMR-UHFFFAOYSA-N
SMILES
COc1ccc(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)cc1
Aliases
BDBM50318091 (preferred) 8-[(4-Methoxyphenyl)amino]-1-methyl-4,5-dihydro-1H-pyrazolo-[4,3-h]quinazoline-3-carboxamide (source_name) BDBM50318091 (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:BDBM50318091 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50318091 Open - 10.1021/jm901713n PMID: 20397705
PubChem CID46887030 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052417/BDB052417.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052417/BDB052417.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052417/BDB052417.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052417/BDB052417.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052417/BDB052417.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50318091 IC50 128 nM Moderate DOI: 10.1021/jm901713n
PMID: 20397705 		1