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BDBM50330553

E3L052903
Internal ID: BDB052903
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052903/BDB052903.sdf
Basic Properties
Compound ID
E3L052903
Internal ID
BDB052903
Molecular formula
C21H17F3N4O
Molecular weight
398.388000
Exact mass
398.135446
XLogP
4.9213
TPSA
70.1400
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
29 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
LVSQCFHJTJHJOZ-UHFFFAOYSA-N
SMILES
CC1=Nc2[nH]ncc2C(c2ccccc2)C1C(=O)Nc1ccc(C(F)(F)F)cc1
Aliases
BDBM50330553 (preferred) 4-Phenyl-6-methyl-N-(4-trifluoromethylphenyl)-4,7-dihydro-2H-pyrazole[3,4-b]pyridine-5-carboxamide (source_name) BDBM50330553 (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:BDBM50330553 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50330553 Open - 10.1016/j.bmc.2010.09.020 PMID: 20934346
PubChem CID91933588 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1=Nc2[nH]ncc2C(c2ccccc2)C1C(=O)Nc1ccc(C(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052903/BDB052903.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052903/BDB052903.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052903/BDB052903.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052903/BDB052903.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052903/BDB052903.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50330553 IC50 >50000 nM Low DOI: 10.1016/j.bmc.2010.09.020
PMID: 20934346 		1