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BDBM12105

E3L000121
Internal ID: BDB000121
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000121/BDB000121.sdf
Basic Properties
Compound ID
E3L000121
Internal ID
BDB000121
Molecular formula
C24H26N4O2
Molecular weight
402.498000
Exact mass
402.205576
XLogP
4.0444
TPSA
78.0900
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 130.00000000 nM
2 activity record(s) imported
InChIKey
OEXOAONFGZUXSU-UHFFFAOYSA-N
SMILES
CC(C)(C)c1ccc(C(=O)Nc2[nH]nc3c2CN(C(=O)Cc2ccccc2)C3)cc1
Aliases
BDBM12105 (preferred) 4-tert-butyl-N-(5-phenylacetyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl)benzamide (source_name) BDBM12105 (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:BDBM12105 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM12105 Open - 10.1021/jm049076m; 10.1021/jm8012129 PMID: 15828847; 19320489
PubChem CID10111728 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)c1ccc(C(=O)Nc2[nH]nc3c2CN(C(=O)Cc2ccccc2)C3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000121/BDB000121.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000121/BDB000121.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000121/BDB000121.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000121/BDB000121.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000121/BDB000121.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM12105 IC50 130 nM Moderate DOI: 10.1021/jm049076m
PMID: 15828847 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM12105 IC50 130 nM Moderate DOI: 10.1021/jm8012129
PMID: 19320489 		1