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BDBM12099

E3L000117
Internal ID: BDB000117
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000117/BDB000117.sdf
Basic Properties
Compound ID
E3L000117
Internal ID
BDB000117
Molecular formula
C22H28N6O3
Molecular weight
424.505000
Exact mass
424.222289
XLogP
2.5430
TPSA
110.4300
HBA / HBD
4 / 3
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
ACXFBDRQBQFLGH-UHFFFAOYSA-N
SMILES
CCCCNC(=O)N1Cc2n[nH]c(NC(=O)Cc3ccc(N4CCCC4=O)cc3)c2C1
Aliases
BDBM12099 (preferred) N-butyl-3-{2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamido}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide (source_name) BDBM12099 (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:BDBM12099 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM12099 Open - 10.1016/j.bmcl.2005.10.071 PMID: 16290148
PubChem CID23645992 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)Cc3ccc(N4CCCC4=O)cc3)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000117/BDB000117.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000117/BDB000117.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000117/BDB000117.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000117/BDB000117.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000117/BDB000117.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM12099 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2005.10.071
PMID: 16290148 		1