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BDBM50467377

E3L057367
Internal ID: BDB057367
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057367/BDB057367.sdf
Basic Properties
Compound ID
E3L057367
Internal ID
BDB057367
Molecular formula
C17H16N6OS
Molecular weight
352.423000
Exact mass
352.110630
XLogP
3.4647
TPSA
88.0800
HBA / HBD
7 / 2
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 191.00000000 nM
1 activity record(s) imported
InChIKey
SIJQHUZIRWDQLA-UHFFFAOYSA-N
SMILES
COc1ccccc1C1=Nc2c(n[nH]c2C)Nc2nc(SC)ncc21
Aliases
BDBM50467377 (preferred) 9-(2-Methoxyphenyl)-6-methyl-13-methylsulfanyl-2,4,5,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene (source_name) BDBM50467377 (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:BDBM50467377 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50467377 Open - 10.1016/j.ejmech.2018.09.032 PMID: 30241010
PubChem CID145979557 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1C1=Nc2c(n[nH]c2C)Nc2nc(SC)ncc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057367/BDB057367.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057367/BDB057367.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057367/BDB057367.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057367/BDB057367.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057367/BDB057367.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50467377 IC50 191 nM Moderate DOI: 10.1016/j.ejmech.2018.09.032
PMID: 30241010 		1