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BDBM50315845

E3L052276
Internal ID: BDB052276
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052276/BDB052276.sdf
Basic Properties
Compound ID
E3L052276
Internal ID
BDB052276
Molecular formula
C26H28N6
Molecular weight
424.552000
Exact mass
424.237545
XLogP
4.4922
TPSA
60.0800
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
RWWHTDBBMWURNC-ZHACJKMWSA-N
SMILES
CN1CCN(c2cc3[nH]nc(/C=C/c4ccccc4)c3cc2NCc2ccccn2)CC1
Aliases
BDBM50315845 (preferred) 6-(4-methylpiperazin-1-yl)-N-(pyridin-2-ylmethyl)-3-styryl-1H-indazol-5-amine (source_name) BDBM50315845 (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:BDBM50315845 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50315845 Open - 10.1016/j.bmcl.2010.03.018 PMID: 20338758
PubChem CID16730583 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2cc3[nH]nc(/C=C/c4ccccc4)c3cc2NCc2ccccn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052276/BDB052276.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052276/BDB052276.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052276/BDB052276.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052276/BDB052276.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052276/BDB052276.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50315845 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2010.03.018
PMID: 20338758 		1