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BDBM50360453

E3L053911
Internal ID: BDB053911
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053911/BDB053911.sdf
Basic Properties
Compound ID
E3L053911
Internal ID
BDB053911
Molecular formula
C31H27ClF2N4O
Molecular weight
545.033000
Exact mass
544.184146
XLogP
7.0348
TPSA
50.2800
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
MCIKCKGVVBUURA-UHFFFAOYSA-N
SMILES
Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CN2CCCC2)c(F)c1
Aliases
BDBM50360453 (preferred) N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]ethynyl]-6-methylpyrimidin-4-amine (source_name) BDBM50360453 (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:BDBM50360453 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50360453 Open - 10.1016/j.bmcl.2011.10.103 PMID: 22101132
PubChem CID56835161 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CN2CCCC2)c(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053911/BDB053911.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053911/BDB053911.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053911/BDB053911.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053911/BDB053911.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053911/BDB053911.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50360453 IC50 >100000 nM Low DOI: 10.1016/j.bmcl.2011.10.103
PMID: 22101132 		1