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BDBM50293672

E3L051192
Internal ID: BDB051192
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB051192/BDB051192.sdf
Basic Properties
Compound ID
E3L051192
Internal ID
BDB051192
Molecular formula
C18H16N6
Molecular weight
316.368000
Exact mass
316.143645
XLogP
4.1485
TPSA
78.5200
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
24 / 4
Activity summary
Ki unknown 24.00000000 nM
1 activity record(s) imported
InChIKey
MAIYDNZVOBREIJ-UHFFFAOYSA-N
SMILES
Cc1cc(Nc2nc(Nc3ccccc3)nc3ccccc23)[nH]n1
Aliases
BDBM50293672 (preferred) N4-(5-methyl-1H-pyrazol-3-yl)-N2-phenylquinazoline-2,4-diamine (source_name) BDBM50293672 (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:BDBM50293672 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50293672 Open - 10.1016/j.bmcl.2009.04.136 PMID: 19447622
PubChem CID10267834 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Nc2nc(Nc3ccccc3)nc3ccccc23)[nH]n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051192/BDB051192.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051192/BDB051192.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051192/BDB051192.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051192/BDB051192.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051192/BDB051192.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50293672 Ki 24 nM High DOI: 10.1016/j.bmcl.2009.04.136
PMID: 19447622 		1