< Back to small molecule database

BDBM50181552

E3L047750
Internal ID: BDB047750
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB047750/BDB047750.sdf
Basic Properties
Compound ID
E3L047750
Internal ID
BDB047750
Molecular formula
C29H33FN6O4S
Molecular weight
580.686000
Exact mass
580.226803
XLogP
4.3808
TPSA
121.7300
HBA / HBD
10 / 3
Rotatable bonds
12
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 111.00000000 nM
1 activity record(s) imported
InChIKey
FHFXXELCOMBVAO-UHFFFAOYSA-N
SMILES
COc1cc2c(Nc3ncc(CNC(=O)c4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CO)CC1
Aliases
BDBM50181552 (preferred) 3-fluoro-N-({2-[(7-{3-[4-(hydroxymethyl)piperidin-1-yl]propoxy}-6-methoxyquinazolin-4-yl)amino]-1,3-thiazol-5-yl}methyl)-benzamide (source_name) BDBM50181552 (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:BDBM50181552 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50181552 Open - 10.1021/jm050786h PMID: 16451062
PubChem CID11692746 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(Nc3ncc(CNC(=O)c4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CO)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047750/BDB047750.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047750/BDB047750.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047750/BDB047750.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047750/BDB047750.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047750/BDB047750.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50181552 IC50 111 nM Moderate DOI: 10.1021/jm050786h
PMID: 16451062 		1