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BDBM50513208

E3L058578
Internal ID: BDB058578
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB058578/BDB058578.sdf
Basic Properties
Compound ID
E3L058578
Internal ID
BDB058578
Molecular formula
C27H22BrNO4S
Molecular weight
536.447000
Exact mass
535.045291
XLogP
5.0706
TPSA
74.6800
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
34 / 5
Activity summary
Kd unknown 9680.00000000 nM
1 activity record(s) imported
InChIKey
KGURWVBOUHASFH-XQKRJCHDSA-N
SMILES
CC(=O)N1C(=O)[C@@]2(S[C@@H](C(=O)c3ccccc3)[C@@H](O)C[C@@H]2c2ccccc2)c2c(Br)cccc21
Aliases
BDBM50513208 (preferred) (3S,3'R,5'S,6'R)-1-acetyl-6'-benzoyl-4-bromo-5'-hydroxy-3'-phenylspiro[indole-3,2'-thiane]-2-one (source_name) BDBM50513208 (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:BDBM50513208 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50513208 Open - 10.1016/j.ejmech.2019.05.018 PMID: 31100649
PubChem CID155550049 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1C(=O)[C@@]2(S[C@@H](C(=O)c3ccccc3)[C@@H](O)C[C@@H]2c2ccccc2)c2c(Br)cccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058578/BDB058578.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058578/BDB058578.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058578/BDB058578.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058578/BDB058578.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058578/BDB058578.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50513208 Kd 9680 nM Low DOI: 10.1016/j.ejmech.2019.05.018
PMID: 31100649 		1