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BDBM50626743

E3L063742
Internal ID: BDB063742
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB063742/BDB063742.sdf
Basic Properties
Compound ID
E3L063742
Internal ID
BDB063742
Molecular formula
C20H13ClF2O2S
Molecular weight
390.838000
Exact mass
390.029285
XLogP
5.6042
TPSA
34.1400
HBA / HBD
3 / 0
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
Ki unknown 14020.00000000 nM
1 activity record(s) imported
InChIKey
OWTPQEHBAHLBFZ-UHFFFAOYSA-N
SMILES
O=C(c1ccc(Cl)cc1)C(Cc1ccsc1)C(=O)c1cc(F)ccc1F
Aliases
BDBM50626743 (preferred) 1-(4-Chlorophenyl)-3-(2,5-difluorophenyl)-2-(thiophen-3-ylmethyl)propane-1,3-dione (source_name) BDBM50626743 (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:BDBM50626743 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50626743 Open - 10.1016/j.ejmech.2023.115282 PMID: 36989812
PubChem CID172470272 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(Cl)cc1)C(Cc1ccsc1)C(=O)c1cc(F)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063742/BDB063742.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063742/BDB063742.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063742/BDB063742.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063742/BDB063742.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063742/BDB063742.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50626743 Ki 14020 nM Low DOI: 10.1016/j.ejmech.2023.115282
PMID: 36989812 		1