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BDBM43358

E3L002151
Internal ID: BDB002151
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002151/BDB002151.sdf
Basic Properties
Compound ID
E3L002151
Internal ID
BDB002151
Molecular formula
C21H14FNO4S
Molecular weight
395.411000
Exact mass
395.062757
XLogP
3.8510
TPSA
80.6700
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
EC50 unknown 236870.00000000 nM
1 activity record(s) imported
InChIKey
PLLOPZCELZQFPM-UHFFFAOYSA-N
SMILES
O=C(O)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1[S+]2[O-]
Aliases
BDBM43358 (preferred) 5-[(2-Fluorophenyl)methyl]-6,11-dioxo-3-benzo[b][1,4]benzothiazepinecarboxylic acid (source_name) BDBM43358 (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:BDBM43358 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43358 Open - 10.7270/Q21J984Z
PubChem CID5307699 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1[S+]2[O-] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002151/BDB002151.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002151/BDB002151.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002151/BDB002151.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002151/BDB002151.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002151/BDB002151.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43358 EC50 236870 nM Low DOI: 10.7270/Q21J984Z 1