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BDBM50029459

E3L044642
Internal ID: BDB044642
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB044642/BDB044642.sdf
Basic Properties
Compound ID
E3L044642
Internal ID
BDB044642
Molecular formula
C29H33N5O4
Molecular weight
515.614000
Exact mass
515.253255
XLogP
3.9427
TPSA
96.7800
HBA / HBD
8 / 2
Rotatable bonds
9
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 110.00000000 nM
2 activity record(s) imported
InChIKey
CJFROAYTGUAJIP-UHFFFAOYSA-N
SMILES
COC1=CC2C(Nc3ccc(NC(=O)c4ccccc4)cc3)=NC=NC2C=C1OCCCN1CCOCC1
Aliases
BDBM50029459 (preferred) N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)-4a,8a-dihydroquinazolin-4-yl]amino]phenyl]benzamide (source_name) BDBM50029459 (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:BDBM50029459 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50029459 Open - 10.1016/j.bmc.2014.09.029 PMID: 25270403
PubChem CID118717056 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC1=CC2C(Nc3ccc(NC(=O)c4ccccc4)cc3)=NC=NC2C=C1OCCCN1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044642/BDB044642.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044642/BDB044642.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044642/BDB044642.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044642/BDB044642.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044642/BDB044642.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50029459 IC50 110 nM Moderate DOI: 10.1016/j.bmc.2014.09.029
PMID: 25270403 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50029459 IC50 138 nM Moderate DOI: 10.1016/j.bmc.2014.09.029
PMID: 25270403 		1