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BDBM50022997

E3L044370
Internal ID: BDB044370
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB044370/BDB044370.sdf
Basic Properties
Compound ID
E3L044370
Internal ID
BDB044370
Molecular formula
C20H23N5O
Molecular weight
349.438000
Exact mass
349.190260
XLogP
3.4217
TPSA
75.6000
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
Ki unknown 1700.00000000 nM
1 activity record(s) imported
InChIKey
HRFBSHHNIMWMNO-UHFFFAOYSA-N
SMILES
CC1(C)CCc2[nH]nc(C(=O)Nc3cnn(Cc4ccccc4)c3)c2C1
Aliases
BDBM50022997 (preferred) N-(1-benzyl-1H-pyrazol-4-yl)-5,5-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (source_name) BDBM50022997 (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:BDBM50022997 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022997 Open - 10.1021/jm500550e PMID: 24918870
PubChem CID90037556 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CCc2[nH]nc(C(=O)Nc3cnn(Cc4ccccc4)c3)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044370/BDB044370.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044370/BDB044370.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044370/BDB044370.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044370/BDB044370.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044370/BDB044370.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50022997 Ki 1700 nM Low DOI: 10.1021/jm500550e
PMID: 24918870 		1