< Back to small molecule database

BDBM12104

E3L000120
Internal ID: BDB000120
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000120/BDB000120.sdf
Basic Properties
Compound ID
E3L000120
Internal ID
BDB000120
Molecular formula
C21H22N4O3
Molecular weight
378.432000
Exact mass
378.169191
XLogP
3.7085
TPSA
91.2300
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 41.00000000 nM
2 activity record(s) imported
InChIKey
YSYZWVWSPCLBNZ-UHFFFAOYSA-N
SMILES
CC(C)(C)c1ccc(C(=O)Nc2[nH]nc3c2CN(C(=O)c2ccco2)C3)cc1
Aliases
BDBM12104 (preferred) 4-tert-butyl-N-[5-(furan-2-carbonyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl]benzamide (source_name) BDBM12104 (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:BDBM12104 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM12104 Open - 10.1021/jm049076m; 10.1021/jm8012129 PMID: 15828847; 19320489
PubChem CID10156505 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)c2ccco2)C3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000120/BDB000120.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000120/BDB000120.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000120/BDB000120.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000120/BDB000120.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000120/BDB000120.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM12104 IC50 41 nM High DOI: 10.1021/jm049076m
PMID: 15828847 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM12104 IC50 41 nM High DOI: 10.1021/jm8012129
PMID: 19320489 		1