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BDBM12109

E3L000125
Internal ID: BDB000125
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000125/BDB000125.sdf
Basic Properties
Compound ID
E3L000125
Internal ID
BDB000125
Molecular formula
C25H28N6O2
Molecular weight
444.539000
Exact mass
444.227374
XLogP
2.4987
TPSA
84.5700
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 130.00000000 nM
3 activity record(s) imported
InChIKey
LZTPJGBYVKLMTF-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc(C(=O)Nc3[nH]nc4c3CN(C(=O)Cc3ccccc3)C4)cc2)CC1
Aliases
BDBM12109 (preferred) 4-(4-Methyl-piperazin-1-yl)-N-(5-phenylacetyl-1,4,5,6-tetrahydro-pyrrolo[3,4-c]pyrazol-3-yl)-benzamide (source_name) BDBM12109 (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:BDBM12109 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM12109 Open - 10.1021/jm049076m; 10.1021/jm060897w; 10.1021/jm8012129 PMID: 15828847; 17125279; 19320489
PubChem CID11305344 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(C(=O)Nc3[nH]nc4c3CN(C(=O)Cc3ccccc3)C4)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000125/BDB000125.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000125/BDB000125.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000125/BDB000125.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000125/BDB000125.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000125/BDB000125.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM12109 IC50 140 nM Moderate DOI: 10.1021/jm060897w
PMID: 17125279 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM12109 IC50 140 nM Moderate DOI: 10.1021/jm049076m
PMID: 15828847 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM12109 IC50 130 nM Moderate DOI: 10.1021/jm8012129
PMID: 19320489 		1