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BDBM50206411

E3L048468
Internal ID: BDB048468
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048468/BDB048468.sdf
Basic Properties
Compound ID
E3L048468
Internal ID
BDB048468
Molecular formula
C19H18N4O2
Molecular weight
334.379000
Exact mass
334.142976
XLogP
2.8607
TPSA
86.8800
HBA / HBD
3 / 3
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 2860.00000000 nM
1 activity record(s) imported
InChIKey
KNIPZTNCWMXIQG-KHPPLWFESA-N
SMILES
CCNC(=O)/C=C\C(=O)Nc1cccc(-c2n[nH]c3ccccc23)c1
Aliases
BDBM50206411 (preferred) (Z)-N-ethyl-N'-[3-(1H-indazol-3-yl)phenyl]but-2-enediamide (source_name) BDBM50206411 (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:BDBM50206411 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50206411 Open - 10.1016/j.ejmech.2016.08.026 PMID: 27573544
PubChem CID134135396 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNC(=O)/C=C\C(=O)Nc1cccc(-c2n[nH]c3ccccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048468/BDB048468.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048468/BDB048468.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048468/BDB048468.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048468/BDB048468.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048468/BDB048468.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50206411 IC50 2860 nM Low DOI: 10.1016/j.ejmech.2016.08.026
PMID: 27573544 		1