< Back to small molecule database

BDBM50644687

E3L064998
Internal ID: BDB064998
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB064998/BDB064998.sdf
Basic Properties
Compound ID
E3L064998
Internal ID
BDB064998
Molecular formula
C28H23F2N3O2
Molecular weight
471.507000
Exact mass
471.175833
XLogP
5.3601
TPSA
71.0900
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
35 / 5
Activity summary
IC50 < 20000.00000000 nM
1 activity record(s) imported
InChIKey
PXHCHIKOQWHYOY-BCHFMIIMSA-N
SMILES
CC1=C(C(=O)Nc2ccc(F)cc2F)[C@H](c2cccnc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1
Aliases
BDBM50644687 (preferred) (4R,7R)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (source_name) BDBM50644687 (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:BDBM50644687 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50644687 Open - 10.7270/Q2W95FV8 PMID: 38460487
PubChem CID1024362 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1=C(C(=O)Nc2ccc(F)cc2F)[C@H](c2cccnc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064998/BDB064998.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064998/BDB064998.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064998/BDB064998.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064998/BDB064998.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064998/BDB064998.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50644687 IC50 <20000 nM Uncertain DOI: 10.7270/Q2W95FV8
PMID: 38460487 		1