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BDBM43386

E3L002179
Internal ID: BDB002179
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002179/BDB002179.sdf
Basic Properties
Compound ID
E3L002179
Internal ID
BDB002179
Molecular formula
C22H22N2O4S
Molecular weight
410.495000
Exact mass
410.130028
XLogP
4.6938
TPSA
62.5800
HBA / HBD
6 / 0
Rotatable bonds
8
Heavy atoms / rings
29 / 3
Activity summary
EC50 unknown 270.00000000 nM
3 activity record(s) imported
InChIKey
JMBYFKBGOMJGFM-ZHACJKMWSA-N
SMILES
C=CCSc1nc2ccccc2n1C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
Aliases
BDBM43386 (preferred) 2-(allylthio)-1-[3-(3,4,5-trimethoxyphenyl)acryloyl]-1H-benzimidazole (source_name) BDBM43386 (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:BDBM43386 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43386 Open - 10.7270/Q21J984Z; 10.7270/Q2KW5DG0; 10.7270/Q2G73C3D
PubChem CID5737516 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCSc1nc2ccccc2n1C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002179/BDB002179.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002179/BDB002179.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002179/BDB002179.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002179/BDB002179.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002179/BDB002179.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43386 EC50 1160 nM Low DOI: 10.7270/Q2KW5DG0 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43386 EC50 270 nM Moderate DOI: 10.7270/Q21J984Z 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43386 EC50 1500020 nM Low DOI: 10.7270/Q2G73C3D 1