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BDBM50587906

E3L061878
Internal ID: BDB061878
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB061878/BDB061878.sdf
Basic Properties
Compound ID
E3L061878
Internal ID
BDB061878
Molecular formula
C24H27N7
Molecular weight
413.529000
Exact mass
413.232794
XLogP
3.9693
TPSA
62.1100
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 35.00000000 nM
1 activity record(s) imported
InChIKey
HPNXIZGWOXDRMD-UHFFFAOYSA-N
SMILES
C=CCn1c(C)nc2ccc(Nc3nc(N4CCN(C)CC4)nc4ccccc34)cc21
Aliases
BDBM50587906 (preferred) 2-(4-methylpiperazin-1-yl)-N-(2-methyl-3-prop-2-enylbenzimidazol-5-yl)quinazolin-4-amine (source_name) BDBM50587906 (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:BDBM50587906 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50587906 Open - 10.7270/Q2H135ZC PMID: 34020340
PubChem CID71625458 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCn1c(C)nc2ccc(Nc3nc(N4CCN(C)CC4)nc4ccccc34)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061878/BDB061878.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061878/BDB061878.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061878/BDB061878.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061878/BDB061878.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061878/BDB061878.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50587906 IC50 35 nM High DOI: 10.7270/Q2H135ZC
PMID: 34020340 		1