< Back to small molecule database

BDBM413448

E3L017509
Internal ID: BDB017509
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB017509/BDB017509.sdf
Basic Properties
Compound ID
E3L017509
Internal ID
BDB017509
Molecular formula
C19H22N8O2
Molecular weight
394.439000
Exact mass
394.186572
XLogP
1.7007
TPSA
115.1600
HBA / HBD
7 / 2
Rotatable bonds
3
Heavy atoms / rings
29 / 5
Activity summary
IC50 < 10000.00000000 nM
2 activity record(s) imported
InChIKey
XGWVDWGXBYRXIX-JOCQHMNTSA-N
SMILES
Cc1cc2ncnn2cc1Nc1ncc2c(n1)n([C@H]1CC[C@H](O)CC1)c(=O)n2C
Aliases
BDBM413448 (preferred) BDBM413448 (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:BDBM413448 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM413448 Open - 10.7270/Q2MS3W4T; 10.7270/Q2V98C76
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2ncnn2cc1Nc1ncc2c(n1)n([C@H]1CC[C@H](O)CC1)c(=O)n2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017509/BDB017509.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017509/BDB017509.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017509/BDB017509.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017509/BDB017509.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017509/BDB017509.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM413448 IC50 <10000 nM Uncertain DOI: 10.7270/Q2MS3W4T 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM413448 IC50 >10000 nM Low DOI: 10.7270/Q2V98C76 1