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BDBM43382

E3L002175
Internal ID: BDB002175
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002175/BDB002175.sdf
Basic Properties
Compound ID
E3L002175
Internal ID
BDB002175
Molecular formula
C10H7ClN2OS2
Molecular weight
270.766000
Exact mass
269.968833
XLogP
3.2269
TPSA
41.4600
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
16 / 2
Activity summary
EC50 unknown 6960.00000000 nM
1 activity record(s) imported
InChIKey
BUGOOFSOJZTYDK-UHFFFAOYSA-N
SMILES
O=C(NN=Cc1ccc(Cl)s1)c1cccs1
Aliases
BDBM43382 (preferred) BDBM43382 (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:BDBM43382 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43382 Open - 10.7270/Q21J984Z
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NN=Cc1ccc(Cl)s1)c1cccs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002175/BDB002175.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002175/BDB002175.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002175/BDB002175.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002175/BDB002175.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002175/BDB002175.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43382 EC50 6960 nM Low DOI: 10.7270/Q21J984Z 1