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BDBM43436

E3L002229
Internal ID: BDB002229
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002229/BDB002229.sdf
Basic Properties
Compound ID
E3L002229
Internal ID
BDB002229
Molecular formula
C17H18N4O3S2
Molecular weight
390.490000
Exact mass
390.082032
XLogP
2.3337
TPSA
91.7300
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
EC50 unknown 9390.00000000 nM
1 activity record(s) imported
InChIKey
IMSKTXJODGWPOY-UHFFFAOYSA-N
SMILES
CC(=O)Nc1ccc(S(=O)(=O)N2CCN=C2SCc2cccnc2)cc1
Aliases
BDBM43436 (preferred) N-[4-[[2-(pyridin-3-ylmethylsulfanyl)-4,5-dihydroimidazol-1-yl]sulfonyl]phenyl]acetamide (source_name) BDBM43436 (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:BDBM43436 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43436 Open - 10.7270/Q21J984Z
PubChem CID2148817 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1ccc(S(=O)(=O)N2CCN=C2SCc2cccnc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002229/BDB002229.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002229/BDB002229.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002229/BDB002229.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002229/BDB002229.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002229/BDB002229.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43436 EC50 9390 nM Low DOI: 10.7270/Q21J984Z 1