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BDBM50027192

E3L044566
Internal ID: BDB044566
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB044566/BDB044566.sdf
Basic Properties
Compound ID
E3L044566
Internal ID
BDB044566
Molecular formula
C28H31FN6O4S
Molecular weight
566.659000
Exact mass
566.211153
XLogP
4.3844
TPSA
121.7300
HBA / HBD
10 / 3
Rotatable bonds
12
Heavy atoms / rings
40 / 5
Activity summary
IC50 < 1.00000000 nM
1 activity record(s) imported
InChIKey
GOKZEHPYAIHCMO-FQEVSTJZSA-N
SMILES
COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC[C@H]1CO
Aliases
BDBM50027192 (preferred) N-(3-fluorophenyl)-2-[2-[[7-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide (source_name) BDBM50027192 (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:BDBM50027192 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50027192 Open - 10.1021/jm050786h PMID: 16451062
PubChem CID11527003 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC[C@H]1CO keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044566/BDB044566.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044566/BDB044566.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044566/BDB044566.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044566/BDB044566.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044566/BDB044566.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50027192 IC50 <1 nM Very high DOI: 10.1021/jm050786h
PMID: 16451062 		1