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BDBM648232

E3L032020
Internal ID: BDB032020
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB032020/BDB032020.sdf
Basic Properties
Compound ID
E3L032020
Internal ID
BDB032020
Molecular formula
C23H26N6O3
Molecular weight
434.500000
Exact mass
434.206639
XLogP
3.2148
TPSA
107.0900
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 > 7943.00000000 nM
1 activity record(s) imported
InChIKey
CGGLUQHYLXZOFX-SHTZXODSSA-N
SMILES
COc1ccnc2cc(C)c(Nc3ncc4c(n3)n([C@H]3CC[C@H](O)CC3)c(=O)n4C)cc12
Aliases
BDBM648232 (preferred) BDBM648232 (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:BDBM648232 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM648232 Open - 10.7270/Q2VH5T1T
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccnc2cc(C)c(Nc3ncc4c(n3)n([C@H]3CC[C@H](O)CC3)c(=O)n4C)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032020/BDB032020.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032020/BDB032020.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032020/BDB032020.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032020/BDB032020.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032020/BDB032020.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM648232 IC50 >7943 nM Low DOI: 10.7270/Q2VH5T1T 1