< Back to small molecule database

BDBM50260862

E3L050216
Internal ID: BDB050216
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB050216/BDB050216.sdf
Basic Properties
Compound ID
E3L050216
Internal ID
BDB050216
Molecular formula
C22H19Br2NO4S
Molecular weight
553.272000
Exact mass
550.940153
XLogP
4.8840
TPSA
72.4700
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
Kd unknown 4900.00000000 nM
1 activity record(s) imported
InChIKey
FUMPEDDWSGMBOW-FYVJEAPESA-N
SMILES
COC(=O)C[C@@H]1CS[C@]2(C(=O)Nc3cccc(Br)c32)[C@H](c2ccc(Br)cc2)[C@H]1C=O
Aliases
BDBM50260862 (preferred) methyl 2-[(3R,3'S,4'S,5'S)-4-bromo-5'-(4-bromophenyl)-4'-formyl-2-oxospiro[1H-indole-3,6'-thiane]-3'-yl]acetate (source_name) BDBM50260862 (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:BDBM50260862 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50260862 Open - 10.1016/j.bmc.2017.07.049 PMID: 28797774
PubChem CID137652653 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C[C@@H]1CS[C@]2(C(=O)Nc3cccc(Br)c32)[C@H](c2ccc(Br)cc2)[C@H]1C=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050216/BDB050216.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050216/BDB050216.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050216/BDB050216.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050216/BDB050216.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050216/BDB050216.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50260862 Kd 4900 nM Low DOI: 10.1016/j.bmc.2017.07.049
PMID: 28797774 		1