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BDBM12983

E3L000139
Internal ID: BDB000139
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000139/BDB000139.sdf
Basic Properties
Compound ID
E3L000139
Internal ID
BDB000139
Molecular formula
C25H28N6O3
Molecular weight
460.538000
Exact mass
460.222289
XLogP
1.9896
TPSA
104.8000
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 6.00000000 nM
2 activity record(s) imported
InChIKey
KGHHVSJZWGWWDG-JOCHJYFZSA-N
SMILES
CN1CCN(c2ccc(C(=O)Nc3[nH]nc4c3CN(C(=O)[C@H](O)c3ccccc3)C4)cc2)CC1
Aliases
BDBM12983 (preferred) N-{5-[(2R)-2-hydroxy-2-phenylacetyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-3-yl}-4-(4-methylpiperazin-1-yl)benzamide (source_name) BDBM12983 (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:BDBM12983 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM12983 Open - 10.1021/jm060897w; 10.1021/jm8012129 PMID: 17125279; 19320489
PubChem CID11442557 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)[C@H](O)c3ccccc3)C4)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000139/BDB000139.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000139/BDB000139.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000139/BDB000139.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000139/BDB000139.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000139/BDB000139.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM12983 IC50 6 nM Very high DOI: 10.1021/jm8012129
PMID: 19320489 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM12983 IC50 6 nM Very high DOI: 10.1021/jm060897w
PMID: 17125279 		1