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BDBM50533243

E3L059679
Internal ID: BDB059679
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB059679/BDB059679.sdf
Basic Properties
Compound ID
E3L059679
Internal ID
BDB059679
Molecular formula
C28H25N3O3S
Molecular weight
483.593000
Exact mass
483.161663
XLogP
6.1107
TPSA
66.3200
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 105030.00000000 nM
2 activity record(s) imported
InChIKey
NGAGJZYKTLEWKK-UHFFFAOYSA-N
SMILES
COc1ccc(C2CC(c3ccc4ccccc4c3O)=NN2C(=S)Nc2cccc(OC)c2)cc1
Aliases
BDBM50533243 (preferred) 5-(1-hydroxynaphthalen-2-yl)-N-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide (source_name) BDBM50533243 (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:BDBM50533243 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50533243 Open - 10.1016/j.bmcl.2016.07.037 PMID: 27476140
PubChem CID155539207 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C2CC(c3ccc4ccccc4c3O)=NN2C(=S)Nc2cccc(OC)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059679/BDB059679.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059679/BDB059679.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059679/BDB059679.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059679/BDB059679.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059679/BDB059679.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50533243 IC50 105030 nM Low DOI: 10.1016/j.bmcl.2016.07.037
PMID: 27476140 		2 source records