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4-Aminoquinazoline derivative, 6c

E3L004068
Internal ID: BDB004068
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004068/BDB004068.sdf
Basic Properties
Compound ID
E3L004068
Internal ID
BDB004068
Molecular formula
C31H34N8O
Molecular weight
534.668000
Exact mass
534.285558
XLogP
6.3881
TPSA
100.9800
HBA / HBD
9 / 2
Rotatable bonds
12
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 98.00000000 nM
1 activity record(s) imported
InChIKey
WQIDEXUPWOIQDI-UHFFFAOYSA-N
SMILES
CCN(CC)CCCOc1ccc2c(Nc3ccc(C)c(Nc4ncc(-c5cccnc5)cn4)c3)ncnc2c1
Aliases
BDBM92869 (preferred) 4-Aminoquinazoline derivative, 6c (source_name) BDBM92869 (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:BDBM92869 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM92869 Open - 10.1111/cbdd.12089 PMID: 23279802
PubChem CID50898520 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)CCCOc1ccc2c(Nc3ccc(C)c(Nc4ncc(-c5cccnc5)cn4)c3)ncnc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004068/BDB004068.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004068/BDB004068.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004068/BDB004068.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004068/BDB004068.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004068/BDB004068.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92869 IC50 98 nM High DOI: 10.1111/cbdd.12089
PMID: 23279802 		1