< Back to small molecule database

US10407446, Example 13

E3L017521
Internal ID: BDB017521
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB017521/BDB017521.sdf
Basic Properties
Compound ID
E3L017521
Internal ID
BDB017521
Molecular formula
C19H22N8O
Molecular weight
378.440000
Exact mass
378.191657
XLogP
2.7299
TPSA
94.9300
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 3981.00000000 nM
2 activity record(s) imported
InChIKey
PCTWMWBDQSWVBE-UHFFFAOYSA-N
SMILES
Cc1cc2ncnn2cc1Nc1ncc2c(n1)n(C1CCCCC1)c(=O)n2C
Aliases
BDBM413460 (preferred) US10407446, Example 13 (source_name) BDBM413460 (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:BDBM413460 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM413460 Open - 10.7270/Q2MS3W4T; 10.7270/Q2V98C76
PubChem CID135151301 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2ncnn2cc1Nc1ncc2c(n1)n(C1CCCCC1)c(=O)n2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017521/BDB017521.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017521/BDB017521.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017521/BDB017521.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017521/BDB017521.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017521/BDB017521.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM413460 IC50 3981 nM Low DOI: 10.7270/Q2MS3W4T 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM413460 IC50 3981 nM Low DOI: 10.7270/Q2V98C76 1