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BDBM50385916

E3L054743
Internal ID: BDB054743
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054743/BDB054743.sdf
Basic Properties
Compound ID
E3L054743
Internal ID
BDB054743
Molecular formula
C28H27F3N4O2S
Molecular weight
540.611000
Exact mass
540.180682
XLogP
6.3786
TPSA
94.4700
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 8810.00000000 nM
1 activity record(s) imported
InChIKey
DNZGEPPZYMAFLN-MRXNPFEDSA-N
SMILES
C[C@@H](Oc1cc(-c2cc(-c3cc(CN(C)C)cs3)cnc2N)ccc1C(N)=O)c1ccccc1C(F)(F)F
Aliases
BDBM50385916 (preferred) 4-(2-Amino-5-{4-[(Dimethylamino)methyl]thiophen-2-Yl}pyridin-3-Yl)-2-{(1r)-1-[2-(Trifluoromethyl)phenyl]ethoxy}benzamide (source_name) BDBM50385916 (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:BDBM50385916 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50385916 Open - 10.1021/jm201683b PMID: 22404346
PubChem CID56947168 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](Oc1cc(-c2cc(-c3cc(CN(C)C)cs3)cnc2N)ccc1C(N)=O)c1ccccc1C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054743/BDB054743.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054743/BDB054743.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054743/BDB054743.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054743/BDB054743.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054743/BDB054743.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50385916 IC50 8810 nM Low DOI: 10.1021/jm201683b
PMID: 22404346 		1