< Back to small molecule database

BDBM387224

E3L017365
Internal ID: BDB017365
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB017365/BDB017365.sdf
Basic Properties
Compound ID
E3L017365
Internal ID
BDB017365
Molecular formula
C25H22N4O2
Molecular weight
410.477000
Exact mass
410.174276
XLogP
4.7978
TPSA
86.8800
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
UWGKXHNAXBGYKC-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4c(c23)CCCC4)cc1)c1ccccc1
Aliases
BDBM387224 (preferred) N-[4-[(6-oxo-7,8,9,10-tetrahydro-5H-benzo[c][1,8]naphthyridin-1-yl)amino]phenyl]benzamide (source_name) BDBM387224 (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:BDBM387224 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM387224 Open - 10.7270/Q2SB482X
PubChem CID58564225 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)CCCC4)cc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017365/BDB017365.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017365/BDB017365.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017365/BDB017365.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017365/BDB017365.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017365/BDB017365.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM387224 IC50 55 nM High DOI: 10.7270/Q2SB482X 1