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BDBM50582136

E3L061417
Internal ID: BDB061417
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB061417/BDB061417.sdf
Basic Properties
Compound ID
E3L061417
Internal ID
BDB061417
Molecular formula
C34H26F2N6O4
Molecular weight
620.616000
Exact mass
620.198360
XLogP
4.8088
TPSA
137.9800
HBA / HBD
5 / 4
Rotatable bonds
8
Heavy atoms / rings
46 / 6
Activity summary
IC50 unknown 70.00000000 nM
1 activity record(s) imported
InChIKey
KHPDVVDNRUBARQ-YJWYJIRDSA-N
SMILES
Cc1ccc(C(=O)N[C@@H](C(=O)Nc2ccc3c(c2)/C(=C/c2cnc[nH]2)C(=O)N3)c2ccccc2)c(=O)n1Cc1ccc(F)c(F)c1
Aliases
BDBM50582136 (preferred) BDBM50582136 (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:BDBM50582136 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50582136 Open - 10.1016/j.ejmech.2021.113895 PMID: 34624821
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(=O)N[C@@H](C(=O)Nc2ccc3c(c2)/C(=C/c2cnc[nH]2)C(=O)N3)c2ccccc2)c(=O)n1Cc1ccc(F)c(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061417/BDB061417.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061417/BDB061417.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061417/BDB061417.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061417/BDB061417.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061417/BDB061417.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50582136 IC50 70 nM High DOI: 10.1016/j.ejmech.2021.113895
PMID: 34624821 		1