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BDBM50503740

E3L058131
Internal ID: BDB058131
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB058131/BDB058131.sdf
Basic Properties
Compound ID
E3L058131
Internal ID
BDB058131
Molecular formula
C26H30ClFN6O2
Molecular weight
513.017000
Exact mass
512.210280
XLogP
5.8969
TPSA
102.4100
HBA / HBD
7 / 4
Rotatable bonds
6
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 0.18000000 nM
1 activity record(s) imported
InChIKey
RQMCICOFYAOUFP-UHFFFAOYSA-N
SMILES
CC1(C)CC(NC(=O)c2ccc(Nc3ncc(F)c(Nc4ccccc4Cl)n3)cc2)CC(C)(C)N1O
Aliases
BDBM50503740 (preferred) 4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]-N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)benzamide (source_name) BDBM50503740 (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:BDBM50503740 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50503740 Open - 10.1016/j.bmc.2018.11.006 PMID: 30502115
PubChem CID172051564 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CC(NC(=O)c2ccc(Nc3ncc(F)c(Nc4ccccc4Cl)n3)cc2)CC(C)(C)N1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058131/BDB058131.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058131/BDB058131.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058131/BDB058131.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058131/BDB058131.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058131/BDB058131.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50503740 IC50 0.18 nM Very high DOI: 10.1016/j.bmc.2018.11.006
PMID: 30502115 		1