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BDBM43448

E3L002241
Internal ID: BDB002241
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002241/BDB002241.sdf
Basic Properties
Compound ID
E3L002241
Internal ID
BDB002241
Molecular formula
C19H20N2O2S
Molecular weight
340.448000
Exact mass
340.124549
XLogP
4.1616
TPSA
55.1300
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
EC50 unknown 489130.00000000 nM
1 activity record(s) imported
InChIKey
NCEHYJDQRHAKDJ-UHFFFAOYSA-N
SMILES
Cc1cc2cc(C)c(SCC(=O)NCc3ccco3)nc2cc1C
Aliases
BDBM43448 (preferred) N-(furan-2-ylmethyl)-2-(3,6,7-trimethylquinolin-2-yl)sulfanylacetamide (source_name) BDBM43448 (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:BDBM43448 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43448 Open - 10.7270/Q21J984Z
PubChem CID857007 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2cc(C)c(SCC(=O)NCc3ccco3)nc2cc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002241/BDB002241.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002241/BDB002241.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002241/BDB002241.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002241/BDB002241.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002241/BDB002241.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43448 EC50 489130 nM Low DOI: 10.7270/Q21J984Z 1