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BDBM12096

E3L000114
Internal ID: BDB000114
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000114/BDB000114.sdf
Basic Properties
Compound ID
E3L000114
Internal ID
BDB000114
Molecular formula
C18H22FN5O2
Molecular weight
359.405000
Exact mass
359.175753
XLogP
2.5553
TPSA
90.1200
HBA / HBD
3 / 3
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
JRLCFYYHBUWFDK-UHFFFAOYSA-N
SMILES
CCCCNC(=O)N1Cc2n[nH]c(NC(=O)Cc3ccccc3F)c2C1
Aliases
BDBM12096 (preferred) N-butyl-3-[2-(2-fluorophenyl)acetamido]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide (source_name) BDBM12096 (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:BDBM12096 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM12096 Open - 10.1016/j.bmcl.2005.10.071 PMID: 16290148
PubChem CID23645990 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNC(=O)N1Cc2n[nH]c(NC(=O)Cc3ccccc3F)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000114/BDB000114.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000114/BDB000114.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000114/BDB000114.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000114/BDB000114.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000114/BDB000114.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM12096 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2005.10.071
PMID: 16290148 		1