< Back to small molecule database

BDBM387221

E3L017362
Internal ID: BDB017362
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB017362/BDB017362.sdf
Basic Properties
Compound ID
E3L017362
Internal ID
BDB017362
Molecular formula
C32H25F4N5O2
Molecular weight
587.577000
Exact mass
587.194438
XLogP
6.6352
TPSA
90.1200
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
NWLGTAMKMVSRNS-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4c(c23)CCN(Cc2ccccc2)C4)cc1)c1ccc(F)c(C(F)(F)F)c1
Aliases
BDBM387221 (preferred) N-[4-[(3-benzyl-5-oxo-1,2,4,6-tetrahydropyrido[3,4-c][1,8]naphthyridin-10-yl)amino]phenyl]-4-fluoro-3-(trifluoromethyl)benzamide (source_name) BDBM387221 (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:BDBM387221 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM387221 Open - 10.7270/Q2SB482X
PubChem CID58564250 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4c(c23)CCN(Cc2ccccc2)C4)cc1)c1ccc(F)c(C(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017362/BDB017362.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017362/BDB017362.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017362/BDB017362.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017362/BDB017362.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017362/BDB017362.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM387221 IC50 55 nM High DOI: 10.7270/Q2SB482X 1