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BDBM50503749

E3L058140
Internal ID: BDB058140
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB058140/BDB058140.sdf
Basic Properties
Compound ID
E3L058140
Internal ID
BDB058140
Molecular formula
C26H30Cl2N6O2
Molecular weight
529.472000
Exact mass
528.180730
XLogP
6.4112
TPSA
102.4100
HBA / HBD
7 / 4
Rotatable bonds
6
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 0.19000000 nM
1 activity record(s) imported
InChIKey
ZYCYNVIAJAEECH-UHFFFAOYSA-N
SMILES
CC1(C)CC(NC(=O)c2ccc(Nc3ncc(Cl)c(Nc4ccccc4Cl)n3)cc2)CC(C)(C)N1O
Aliases
BDBM50503749 (preferred) 4-[[5-chloro-4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)benzamide (source_name) BDBM50503749 (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:BDBM50503749 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50503749 Open - 10.1016/j.bmc.2018.11.006 PMID: 30502115
PubChem CID172052126 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(Cl)c(Nc4ccccc4Cl)n3)cc2)CC(C)(C)N1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058140/BDB058140.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058140/BDB058140.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058140/BDB058140.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058140/BDB058140.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058140/BDB058140.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50503749 IC50 0.19 nM Very high DOI: 10.1016/j.bmc.2018.11.006
PMID: 30502115 		1