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2,4,5,10-Tetrahydropyrazolo[3,4-a]carbazole

E3L000740
Internal ID: BDB000740
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000740/BDB000740.sdf
Basic Properties
Compound ID
E3L000740
Internal ID
BDB000740
Molecular formula
C13H11N3
Molecular weight
209.252000
Exact mass
209.095297
XLogP
2.6566
TPSA
44.4700
HBA / HBD
1 / 2
Rotatable bonds
0
Heavy atoms / rings
16 / 4
Activity summary
IC50 unknown 300.00000000 nM
1 activity record(s) imported
InChIKey
WQSHEPAFFTVLAP-UHFFFAOYSA-N
SMILES
c1ccc2c3c([nH]c2c1)-c1n[nH]cc1CC3
Aliases
BDBM24713 (preferred) 2,4,5,10-Tetrahydropyrazolo[3,4-a]carbazole (source_name) BDBM24713 (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:BDBM24713 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM24713 Open - 10.1021/jm800052b PMID: 18630890
PubChem CID645436 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc2c3c([nH]c2c1)-c1n[nH]cc1CC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000740/BDB000740.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000740/BDB000740.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000740/BDB000740.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000740/BDB000740.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000740/BDB000740.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM24713 IC50 300 nM Moderate DOI: 10.1021/jm800052b
PMID: 18630890 		1