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BDBM50385915

E3L054742
Internal ID: BDB054742
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054742/BDB054742.sdf
Basic Properties
Compound ID
E3L054742
Internal ID
BDB054742
Molecular formula
C24H25F3N4O2S
Molecular weight
490.551000
Exact mass
490.165032
XLogP
5.1056
TPSA
94.4700
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
34 / 3
Activity summary
IC50 unknown 4940.00000000 nM
1 activity record(s) imported
InChIKey
LLEOOSLUHRQCHZ-LMVHVUTASA-N
SMILES
C[C@H](/C=C\C(F)(F)F)Oc1cc(-c2cc(-c3cc(CN(C)C)cs3)cnc2N)ccc1C(N)=O
Aliases
BDBM50385915 (preferred) Benzamide, 4-[2-amino-5-[4-[(dimethylamino)methyl]-2-thienyl]-3-pyridinyl]-2-[[(1R,2Z)-4,4,4-trifluoro-1-methyl-2-buten-1-yl]oxy]- (source_name) BDBM50385915 (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:BDBM50385915 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50385915 Open - 10.1021/jm201683b PMID: 22404346
PubChem CID56947170 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](/C=C\C(F)(F)F)Oc1cc(-c2cc(-c3cc(CN(C)C)cs3)cnc2N)ccc1C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054742/BDB054742.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054742/BDB054742.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054742/BDB054742.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054742/BDB054742.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054742/BDB054742.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50385915 IC50 4940 nM Low DOI: 10.1021/jm201683b
PMID: 22404346 		1