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BDBM50260855

E3L050209
Internal ID: BDB050209
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB050209/BDB050209.sdf
Basic Properties
Compound ID
E3L050209
Internal ID
BDB050209
Molecular formula
C31H29Br2N3O3S
Molecular weight
683.466000
Exact mass
681.029637
XLogP
6.3955
TPSA
61.8800
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
40 / 7
Activity summary
Kd unknown 1970.00000000 nM
1 activity record(s) imported
InChIKey
HQZNABBEYVAOPB-IFGISIKFSA-N
SMILES
O=C1C[C@@H]2CS[C@]3(C(=O)Nc4cccc(Br)c43)[C@H](c3ccc(Br)cc3)[C@H]2CN1c1ccc(N2CCOCC2)cc1
Aliases
BDBM50260855 (preferred) (3R,4S,4aS,8aS)-4'-bromo-4-(4-bromophenyl)-6-(4-morpholin-4-ylphenyl)spiro[1,4,4a,5,8,8a-hexahydrothiopyrano[4,3-c]pyridine-3,3'-1H-indole]-2',7-dione (source_name) BDBM50260855 (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:BDBM50260855 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50260855 Open - 10.1016/j.bmc.2017.07.049 PMID: 28797774
PubChem CID137648244 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C[C@@H]2CS[C@]3(C(=O)Nc4cccc(Br)c43)[C@H](c3ccc(Br)cc3)[C@H]2CN1c1ccc(N2CCOCC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050209/BDB050209.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050209/BDB050209.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050209/BDB050209.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050209/BDB050209.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050209/BDB050209.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50260855 Kd 1970 nM Low DOI: 10.1016/j.bmc.2017.07.049
PMID: 28797774 		1