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BDBM50467380

E3L057370
Internal ID: BDB057370
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057370/BDB057370.sdf
Basic Properties
Compound ID
E3L057370
Internal ID
BDB057370
Molecular formula
C21H24N8
Molecular weight
388.479000
Exact mass
388.212393
XLogP
2.7944
TPSA
85.3300
HBA / HBD
7 / 2
Rotatable bonds
2
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 108.00000000 nM
1 activity record(s) imported
InChIKey
CGQAJNWPJQOPOT-UHFFFAOYSA-N
SMILES
Cc1ccc(C2=Nc3c(n[nH]c3C)Nc3nc(N4CCN(C)CC4)ncc32)cc1
Aliases
BDBM50467380 (preferred) 6-Methyl-9-(4-methylphenyl)-13-(4-methylpiperazin-1-yl)-2,4,5,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene (source_name) BDBM50467380 (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:BDBM50467380 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50467380 Open - 10.1016/j.ejmech.2018.09.032 PMID: 30241010
PubChem CID145987970 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C2=Nc3c(n[nH]c3C)Nc3nc(N4CCN(C)CC4)ncc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057370/BDB057370.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057370/BDB057370.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057370/BDB057370.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057370/BDB057370.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057370/BDB057370.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50467380 IC50 108 nM Moderate DOI: 10.1016/j.ejmech.2018.09.032
PMID: 30241010 		1