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BDBM50086441

E3L045549
Internal ID: BDB045549
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB045549/BDB045549.sdf
Basic Properties
Compound ID
E3L045549
Internal ID
BDB045549
Molecular formula
C30H31F3N8O
Molecular weight
576.627000
Exact mass
576.257292
XLogP
4.1551
TPSA
105.2000
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
42 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
BNRXMSGHPVYSDK-UHFFFAOYSA-N
SMILES
CCn1nc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)c2c(N)ncnc21
Aliases
BDBM50086441 (preferred) 3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (source_name) BDBM50086441 (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:BDBM50086441 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50086441 Open - 10.1021/acs.jmedchem.5b00270 PMID: 25835317
PubChem CID118737057 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1nc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)c2c(N)ncnc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045549/BDB045549.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045549/BDB045549.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045549/BDB045549.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045549/BDB045549.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045549/BDB045549.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50086441 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.5b00270
PMID: 25835317 		1