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Dubermatinib

E3L054638
Internal ID: BDB054638
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054638/BDB054638.sdf
Basic Properties
Compound ID
E3L054638
Internal ID
BDB054638
Molecular formula
C24H30ClN7O2S
Molecular weight
516.071000
Exact mass
515.187022
XLogP
3.6149
TPSA
93.7000
HBA / HBD
8 / 2
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 3.00000000 nM
1 activity record(s) imported
InChIKey
YUAALFPUEOYPNX-UHFFFAOYSA-N
SMILES
CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1
Aliases
BDBM50382425 (preferred) Dubermatinib (source_name) BDBM50382425 (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:BDBM50382425 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50382425 Open - 10.1021/ml200198x PMID: 22247788
PubChem CID56839178 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054638/BDB054638.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054638/BDB054638.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054638/BDB054638.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054638/BDB054638.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054638/BDB054638.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50382425 IC50 3 nM Very high DOI: 10.1021/ml200198x
PMID: 22247788 		1