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BDBM43390

E3L002183
Internal ID: BDB002183
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002183/BDB002183.sdf
Basic Properties
Compound ID
E3L002183
Internal ID
BDB002183
Molecular formula
C20H20N2O3S
Molecular weight
368.458000
Exact mass
368.119463
XLogP
4.5191
TPSA
53.3500
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
EC50 unknown 580.00000000 nM
3 activity record(s) imported
InChIKey
NJKXCECKMAPPHS-ZRDIBKRKSA-N
SMILES
CCSc1nc2ccccc2n1C(=O)/C=C/c1ccc(OC)c(OC)c1
Aliases
BDBM43390 (preferred) (E)-3-(3,4-dimethoxyphenyl)-1-(2-ethylsulfanylbenzimidazol-1-yl)prop-2-en-1-one (source_name) BDBM43390 (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:BDBM43390 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43390 Open - 10.7270/Q21J984Z; 10.7270/Q2KW5DG0; 10.7270/Q2G73C3D
PubChem CID5346526 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCSc1nc2ccccc2n1C(=O)/C=C/c1ccc(OC)c(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002183/BDB002183.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002183/BDB002183.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002183/BDB002183.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002183/BDB002183.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002183/BDB002183.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43390 EC50 1130 nM Low DOI: 10.7270/Q2KW5DG0 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43390 EC50 2650 nM Low DOI: 10.7270/Q21J984Z 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43390 EC50 580 nM Moderate DOI: 10.7270/Q2G73C3D 1