< Back to small molecule database

N-(5-methyl-1H-pyrazol-3-yl)-2-phenylquinazolin-4-amine

E3L047121
Internal ID: BDB047121
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB047121/BDB047121.sdf
Basic Properties
Compound ID
E3L047121
Internal ID
BDB047121
Molecular formula
C18H15N5
Molecular weight
301.353000
Exact mass
301.132745
XLogP
4.0719
TPSA
66.4900
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 28.00000000 nM
3 activity record(s) imported
InChIKey
JYCUVOXSZBECAY-UHFFFAOYSA-N
SMILES
Cc1cc(Nc2nc(-c3ccccc3)nc3ccccc23)[nH]n1
Aliases
BDBM50162083 (preferred) N-(5-methyl-1H-pyrazol-3-yl)-2-phenylquinazolin-4-amine (source_name) BDBM50162083 (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:BDBM50162083 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50162083 Open - 10.1016/j.bmcl.2009.04.136; 10.1021/jm8012129; 10.1016/j.ejmech.2018.08.053 PMID: 19447622; 19320489; 30196060
PubChem CID6419766 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Nc2nc(-c3ccccc3)nc3ccccc23)[nH]n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047121/BDB047121.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047121/BDB047121.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047121/BDB047121.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047121/BDB047121.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047121/BDB047121.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50162083 IC50 28 nM High DOI: 10.1016/j.ejmech.2018.08.053
PMID: 30196060 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50162083 Ki 58 nM High DOI: 10.1016/j.bmcl.2009.04.136
PMID: 19447622 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50162083 Ki 58 nM High DOI: 10.1021/jm8012129
PMID: 19320489 		1