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BDBM215432

E3L009912
Internal ID: BDB009912
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009912/BDB009912.sdf
Basic Properties
Compound ID
E3L009912
Internal ID
BDB009912
Molecular formula
C31H35Cl2N3O4S
Molecular weight
616.611000
Exact mass
615.172533
XLogP
6.1272
TPSA
79.8100
HBA / HBD
5 / 0
Rotatable bonds
9
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 123.00000000 nM
2 activity record(s) imported
InChIKey
LXGSJAGQGNYLQC-WUIMFCPGSA-N
SMILES
CC[C@@H](CN1CCCS1(=O)=O)N1C(=O)[C@H](Cc2cccc(OC)n2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM215432 (preferred) (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-((S)-1-(1,1-dioxidoisothiazolidin-2-yl)butan-2-yl)-3-((6-methoxypyridin-2-yl)methyl)piperidin-2-one (source_name) BDBM215432 (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:BDBM215432 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215432 Open - 10.7270/Q20P1232; 10.7270/Q29022M2
PubChem CID58573946 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](CN1CCCS1(=O)=O)N1C(=O)[C@H](Cc2cccc(OC)n2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009912/BDB009912.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009912/BDB009912.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009912/BDB009912.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009912/BDB009912.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009912/BDB009912.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215432 IC50 123 nM Moderate DOI: 10.7270/Q29022M2 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215432 IC50 123 nM Moderate DOI: 10.7270/Q20P1232 1