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BDBM12094

E3L000112
Internal ID: BDB000112
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000112/BDB000112.sdf
Basic Properties
Compound ID
E3L000112
Internal ID
BDB000112
Molecular formula
C20H19N5O2
Molecular weight
361.405000
Exact mass
361.153875
XLogP
3.1386
TPSA
90.1200
HBA / HBD
3 / 3
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
QAROPOMHRWJDMK-UHFFFAOYSA-N
SMILES
O=C(Cc1ccccc1)Nc1[nH]nc2c1CN(C(=O)Nc1ccccc1)C2
Aliases
BDBM12094 (preferred) N-phenyl-3-(2-phenylacetamido)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide (source_name) BDBM12094 (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:BDBM12094 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM12094 Open - 10.1016/j.bmcl.2005.10.071 PMID: 16290148
PubChem CID23645988 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Cc1ccccc1)Nc1[nH]nc2c1CN(C(=O)Nc1ccccc1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000112/BDB000112.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000112/BDB000112.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000112/BDB000112.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000112/BDB000112.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000112/BDB000112.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM12094 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2005.10.071
PMID: 16290148 		1