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BDBM215166

E3L009655
Internal ID: BDB009655
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009655/BDB009655.sdf
Basic Properties
Compound ID
E3L009655
Internal ID
BDB009655
Molecular formula
C21H23Cl2NO4S
Molecular weight
456.391000
Exact mass
455.072485
XLogP
5.1055
TPSA
74.6800
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 710.00000000 nM
2 activity record(s) imported
InChIKey
CJIWXRJWNIPVBG-SFHLNBCPSA-N
SMILES
CC(C)N1[C@H](c2ccc(Cl)cc2)[C@@H](c2cccc(Cl)c2)C[C@H](CC(=O)O)S1(=O)=O
Aliases
BDBM215166 (preferred) 2-[(3S,4R,6R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-1,1-dioxo-2-propan-2-ylthiazinan-6-yl]acetic acid (source_name) BDBM215166 (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:BDBM215166 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215166 Open - 10.7270/Q20P1232; 10.7270/Q29022M2
PubChem CID58573568 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@H](CC(=O)O)S1(=O)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009655/BDB009655.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009655/BDB009655.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009655/BDB009655.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009655/BDB009655.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009655/BDB009655.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215166 IC50 710 nM Moderate DOI: 10.7270/Q29022M2 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215166 IC50 710 nM Moderate DOI: 10.7270/Q20P1232 1