< Back to small molecule database

BDBM43349

E3L002142
Internal ID: BDB002142
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002142/BDB002142.sdf
Basic Properties
Compound ID
E3L002142
Internal ID
BDB002142
Molecular formula
C19H19N3O3
Molecular weight
337.379000
Exact mass
337.142641
XLogP
3.1954
TPSA
77.2500
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
25 / 3
Activity summary
EC50 unknown 2960.00000000 nM
1 activity record(s) imported
InChIKey
MFVSGCDPMIOOIT-UHFFFAOYSA-N
SMILES
Cc1noc(C)c1COc1ccc(C(=O)NCc2ccccn2)cc1
Aliases
BDBM43349 (preferred) 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(pyridin-2-ylmethyl)benzamide (source_name) BDBM43349 (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:BDBM43349 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43349 Open - 10.7270/Q21J984Z
PubChem CID2495025 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc(C)c1COc1ccc(C(=O)NCc2ccccn2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002142/BDB002142.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002142/BDB002142.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002142/BDB002142.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002142/BDB002142.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002142/BDB002142.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43349 EC50 2960 nM Low DOI: 10.7270/Q21J984Z 1