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BDBM43456

E3L002249
Internal ID: BDB002249
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002249/BDB002249.sdf
Basic Properties
Compound ID
E3L002249
Internal ID
BDB002249
Molecular formula
C21H17N3O
Molecular weight
327.387000
Exact mass
327.137162
XLogP
4.5862
TPSA
46.9200
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
EC50 unknown 25000.00000000 nM
1 activity record(s) imported
InChIKey
BFOPHTONFPIIPJ-UHFFFAOYSA-N
SMILES
Cc1cc(C(=O)Nc2cccc3ccccc23)n(-c2ccccc2)n1
Aliases
BDBM43456 (preferred) 3-methyl-N-1-naphthyl-1-phenyl-1H-pyrazole-5-carboxamide (source_name) BDBM43456 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM43456 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43456 Open - 10.7270/Q21J984Z
PubChem CID16193366 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C(=O)Nc2cccc3ccccc23)n(-c2ccccc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002249/BDB002249.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002249/BDB002249.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002249/BDB002249.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002249/BDB002249.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002249/BDB002249.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43456 EC50 25000 nM Low DOI: 10.7270/Q21J984Z 1