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Lgh-447

E3L004410
Internal ID: BDB004410
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004410/BDB004410.sdf
Basic Properties
Compound ID
E3L004410
Internal ID
BDB004410
Molecular formula
C24H23F3N4O
Molecular weight
440.469000
Exact mass
440.182396
XLogP
5.0441
TPSA
80.9000
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
VRQXRVAKPDCRCI-ZNMIVQPWSA-N
SMILES
C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1
Aliases
BDBM106870 (preferred) Lgh-447 (source_name) BDBM106870 (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:BDBM106870 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM106870 Open - 10.1021/acs.jmedchem.5b01275 PMID: 26505898
PubChem CID44814409 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004410/BDB004410.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004410/BDB004410.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004410/BDB004410.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004410/BDB004410.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004410/BDB004410.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM106870 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.5b01275
PMID: 26505898 		1