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BDBM50467372

E3L057362
Internal ID: BDB057362
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057362/BDB057362.sdf
Basic Properties
Compound ID
E3L057362
Internal ID
BDB057362
Molecular formula
C17H13F3N6S
Molecular weight
390.394000
Exact mass
390.087450
XLogP
4.4749
TPSA
78.8500
HBA / HBD
6 / 2
Rotatable bonds
2
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 128.00000000 nM
1 activity record(s) imported
InChIKey
IDMDQNLKWPITHX-UHFFFAOYSA-N
SMILES
CSc1ncc2c(n1)Nc1n[nH]c(C)c1N=C2c1ccccc1C(F)(F)F
Aliases
BDBM50467372 (preferred) BDBM50467372 (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:BDBM50467372 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50467372 Open - 10.1016/j.ejmech.2018.09.032 PMID: 30241010
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSc1ncc2c(n1)Nc1n[nH]c(C)c1N=C2c1ccccc1C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057362/BDB057362.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057362/BDB057362.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057362/BDB057362.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057362/BDB057362.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057362/BDB057362.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50467372 IC50 128 nM Moderate DOI: 10.1016/j.ejmech.2018.09.032
PMID: 30241010 		1