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BDBM50260857

E3L050211
Internal ID: BDB050211
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB050211/BDB050211.sdf
Basic Properties
Compound ID
E3L050211
Internal ID
BDB050211
Molecular formula
C21H21Br2NO3S
Molecular weight
527.278000
Exact mass
524.960889
XLogP
4.4967
TPSA
69.5600
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
Kd unknown 10100.00000000 nM
1 activity record(s) imported
InChIKey
HOUXJXBEJBPNSS-SWQHDHIYSA-N
SMILES
O=C1Nc2cccc(Br)c2[C@@]12SC[C@@H](CCO)[C@H](CO)[C@H]2c1ccc(Br)cc1
Aliases
BDBM50260857 (preferred) (3R,3'S,4'S,5'S)-4-bromo-3'-(4-bromophenyl)-5'-(2-hydroxyethyl)-4'-(hydroxymethyl)spiro[1H-indole-3,2'-thiane]-2-one (source_name) BDBM50260857 (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:BDBM50260857 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50260857 Open - 10.1016/j.bmc.2017.07.049 PMID: 28797774
PubChem CID137650152 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2cccc(Br)c2[C@@]12SC[C@@H](CCO)[C@H](CO)[C@H]2c1ccc(Br)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050211/BDB050211.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050211/BDB050211.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050211/BDB050211.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050211/BDB050211.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050211/BDB050211.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50260857 Kd 10100 nM Low DOI: 10.1016/j.bmc.2017.07.049
PMID: 28797774 		1