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BDBM43352

E3L002145
Internal ID: BDB002145
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002145/BDB002145.sdf
Basic Properties
Compound ID
E3L002145
Internal ID
BDB002145
Molecular formula
C15H16F2O4
Molecular weight
298.285000
Exact mass
298.101665
XLogP
3.2041
TPSA
52.6000
HBA / HBD
4 / 0
Rotatable bonds
6
Heavy atoms / rings
21 / 2
Activity summary
EC50 unknown 11010.00000000 nM
1 activity record(s) imported
InChIKey
MHERCEKEGNPUKX-UHFFFAOYSA-N
SMILES
O=C(COC(=O)C1CCCC1)c1ccc(OC(F)F)cc1
Aliases
BDBM43352 (preferred) [2-[4-(Difluoromethoxy)phenyl]-2-oxoethyl] cyclopentanecarboxylate (source_name) BDBM43352 (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:BDBM43352 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43352 Open - 10.7270/Q21J984Z
PubChem CID2357650 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(COC(=O)C1CCCC1)c1ccc(OC(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002145/BDB002145.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002145/BDB002145.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002145/BDB002145.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002145/BDB002145.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002145/BDB002145.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43352 EC50 11010 nM Low DOI: 10.7270/Q21J984Z 1