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BDBM215168

E3L009657
Internal ID: BDB009657
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009657/BDB009657.sdf
Basic Properties
Compound ID
E3L009657
Internal ID
BDB009657
Molecular formula
C22H25Cl2NO4S
Molecular weight
470.418000
Exact mass
469.088135
XLogP
5.4956
TPSA
74.6800
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 120.00000000 nM
2 activity record(s) imported
InChIKey
LNPZPVPDOIVJLZ-CEMLEFRQSA-N
SMILES
CC(C)N1[C@H](c2ccc(Cl)cc2)[C@@H](c2cccc(Cl)c2)C[C@](C)(CC(=O)O)S1(=O)=O
Aliases
BDBM215168 (preferred) 2-[(3S,4R,6R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-6-methyl-1,1-dioxo-2-propan-2-ylthiazinan-6-yl]acetic acid (source_name) BDBM215168 (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:BDBM215168 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215168 Open - 10.7270/Q20P1232; 10.7270/Q29022M2
PubChem CID58573678 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N1[C@H](c2ccc(Cl)cc2)[C@@H](c2cccc(Cl)c2)C[C@](C)(CC(=O)O)S1(=O)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009657/BDB009657.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009657/BDB009657.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009657/BDB009657.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009657/BDB009657.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009657/BDB009657.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215168 IC50 120 nM Moderate DOI: 10.7270/Q20P1232 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215168 IC50 120 nM Moderate DOI: 10.7270/Q29022M2 1