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BDBM50394210

E3L054994
Internal ID: BDB054994
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054994/BDB054994.sdf
Basic Properties
Compound ID
E3L054994
Internal ID
BDB054994
Molecular formula
C23H18Cl2N2O3
Molecular weight
441.314000
Exact mass
440.069448
XLogP
5.6991
TPSA
62.1300
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 25000.00000000 nM
1 activity record(s) imported
InChIKey
LCVXUFKGARHCPF-UHFFFAOYSA-N
SMILES
COc1ccc(C2=NN(C(=O)c3ccc(Cl)cc3O)C(c3ccc(Cl)cc3)C2)cc1
Aliases
BDBM50394210 (preferred) (4-Chloro-2-hydroxyphenyl)-[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone (source_name) BDBM50394210 (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:BDBM50394210 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50394210 Open - 10.1016/j.bmcl.2012.09.004 PMID: 23025996
PubChem CID71456750 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C2=NN(C(=O)c3ccc(Cl)cc3O)C(c3ccc(Cl)cc3)C2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054994/BDB054994.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054994/BDB054994.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054994/BDB054994.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054994/BDB054994.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054994/BDB054994.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50394210 IC50 >25000 nM Low DOI: 10.1016/j.bmcl.2012.09.004
PMID: 23025996 		1