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BDBM50513210

E3L058580
Internal ID: BDB058580
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB058580/BDB058580.sdf
Basic Properties
Compound ID
E3L058580
Internal ID
BDB058580
Molecular formula
C25H19Br2NO3S
Molecular weight
573.306000
Exact mass
570.945239
XLogP
5.8921
TPSA
66.4000
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
32 / 5
Activity summary
Kd unknown 6360.00000000 nM
1 activity record(s) imported
InChIKey
NYWUJNYJLCTBIN-SGXOWSCVSA-N
SMILES
O=C(c1ccc(Br)cc1)[C@@H]1S[C@@]2(C(=O)Nc3cccc(Br)c32)[C@@H](c2ccccc2)C[C@@H]1O
Aliases
BDBM50513210 (preferred) (3S,3'R,5'S,6'R)-4-bromo-6'-(4-bromobenzoyl)-5'-hydroxy-3'-phenylspiro[1H-indole-3,2'-thiane]-2-one (source_name) BDBM50513210 (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:BDBM50513210 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50513210 Open - 10.1016/j.ejmech.2019.05.018 PMID: 31100649
PubChem CID155549156 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(Br)cc1)[C@@H]1S[C@@]2(C(=O)Nc3cccc(Br)c32)[C@@H](c2ccccc2)C[C@@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058580/BDB058580.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058580/BDB058580.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058580/BDB058580.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058580/BDB058580.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058580/BDB058580.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50513210 Kd 6360 nM Low DOI: 10.1016/j.ejmech.2019.05.018
PMID: 31100649 		1