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BDBM43363

E3L002156
Internal ID: BDB002156
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002156/BDB002156.sdf
Basic Properties
Compound ID
E3L002156
Internal ID
BDB002156
Molecular formula
C19H21Cl2N3O2S
Molecular weight
426.369000
Exact mass
425.073153
XLogP
4.1714
TPSA
53.5100
HBA / HBD
6 / 0
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
EC50 unknown 2320.00000000 nM
2 activity record(s) imported
InChIKey
TVYNWNKQFPNOBT-UHFFFAOYSA-N
SMILES
O=C1C(Cl)=C(N2CCCCC2)C(=O)C(Cl)=C1c1cnc(N2CCCCC2)s1
Aliases
BDBM43363 (preferred) 2,5-Dichloro-3-piperidin-1-yl-6-(2-piperidin-1-yl-1,3-thiazol-5-yl)cyclohexa-2,5-diene-1,4-dione (source_name) BDBM43363 (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:BDBM43363 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43363 Open - 10.7270/Q21J984Z; 10.7270/Q2G73C3D
PubChem CID406171 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C(Cl)=C(N2CCCCC2)C(=O)C(Cl)=C1c1cnc(N2CCCCC2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002156/BDB002156.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002156/BDB002156.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002156/BDB002156.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002156/BDB002156.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002156/BDB002156.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43363 EC50 2420 nM Low DOI: 10.7270/Q21J984Z 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43363 EC50 2320 nM Low DOI: 10.7270/Q2G73C3D 1