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BDBM43417

E3L002210
Internal ID: BDB002210
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002210/BDB002210.sdf
Basic Properties
Compound ID
E3L002210
Internal ID
BDB002210
Molecular formula
C22H23F3N2O5S
Molecular weight
484.496000
Exact mass
484.127977
XLogP
3.7697
TPSA
92.7800
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
33 / 2
Activity summary
EC50 unknown 277000.00000000 nM
1 activity record(s) imported
InChIKey
DIQNZGBWAVZDFM-UHFFFAOYSA-N
SMILES
C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCCC)c1
Aliases
BDBM43417 (preferred) [2-Oxo-2-(propylamino)ethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate (source_name) BDBM43417 (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:BDBM43417 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43417 Open - 10.7270/Q21J984Z
PubChem CID4370317 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCCC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002210/BDB002210.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002210/BDB002210.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002210/BDB002210.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002210/BDB002210.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002210/BDB002210.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43417 EC50 277000 nM Low DOI: 10.7270/Q21J984Z 1