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Dalmelitinib

E3L047767
Internal ID: BDB047767
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB047767/BDB047767.sdf
Basic Properties
Compound ID
E3L047767
Internal ID
BDB047767
Molecular formula
C22H16FN7O2S
Molecular weight
461.482000
Exact mass
461.107022
XLogP
3.3235
TPSA
90.4400
HBA / HBD
7 / 0
Rotatable bonds
3
Heavy atoms / rings
33 / 6
Activity summary
IC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
MFEXYTURXUZOID-UHFFFAOYSA-N
SMILES
CN1C(=O)COc2c1cnc1ccc(Sc3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc21
Aliases
BDBM50182493 (preferred) Dalmelitinib (source_name) BDBM50182493 (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:BDBM50182493 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50182493 Open - 10.1016/j.bmc.2016.05.057 PMID: 27288183
PubChem CID86302574 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)COc2c1cnc1ccc(Sc3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047767/BDB047767.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047767/BDB047767.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047767/BDB047767.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047767/BDB047767.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047767/BDB047767.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50182493 IC50 >30000 nM Low DOI: 10.1016/j.bmc.2016.05.057
PMID: 27288183 		1