< Back to small molecule database

BDBM236557

E3L011437
Internal ID: BDB011437
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB011437/BDB011437.sdf
Basic Properties
Compound ID
E3L011437
Internal ID
BDB011437
Molecular formula
C22H13F3N6O2
Molecular weight
450.380000
Exact mass
450.105208
XLogP
3.2852
TPSA
119.5500
HBA / HBD
6 / 2
Rotatable bonds
2
Heavy atoms / rings
33 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
OIOOKLQHEDGJOE-UHFFFAOYSA-N
SMILES
Nc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1
Aliases
BDBM236557 (preferred) 9-(6-aminopyridin-3-yl)-1-(3-(trifluoromethyl)phenyl)pyrimidino[5,4-c][1,5]naphthyridine-2,4(1H,3H)-dione (source_name) BDBM236557 (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:BDBM236557 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236557 Open - 10.7270/Q20C4TNC
PubChem CID73332620 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011437/BDB011437.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011437/BDB011437.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011437/BDB011437.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011437/BDB011437.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011437/BDB011437.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM236557 IC50 >10000 nM Low DOI: 10.7270/Q20C4TNC 1