< Back to small molecule database

BDBM50260860

E3L050214
Internal ID: BDB050214
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB050214/BDB050214.sdf
Basic Properties
Compound ID
E3L050214
Internal ID
BDB050214
Molecular formula
C28H24Br2N2O3S
Molecular weight
628.386000
Exact mass
625.987438
XLogP
6.5675
TPSA
58.6400
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
36 / 6
Activity summary
Kd unknown 6400.00000000 nM
1 activity record(s) imported
InChIKey
CINQLVZJEDMXEK-VVAOOJQESA-N
SMILES
COc1ccc(N2C[C@H]3[C@@H](CS[C@]4(C(=O)Nc5cccc(Br)c54)[C@@H]3c3ccc(Br)cc3)CC2=O)cc1
Aliases
BDBM50260860 (preferred) (3R,4S,4aS,8aS)-4'-bromo-4-(4-bromophenyl)-6-(4-methoxyphenyl)spiro[1,4,4a,5,8,8a-hexahydrothiopyrano[4,3-c]pyridine-3,3'-1H-indole]-2',7-dione (source_name) BDBM50260860 (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:BDBM50260860 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50260860 Open - 10.1016/j.bmc.2017.07.049 PMID: 28797774
PubChem CID137631387 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(N2C[C@H]3[C@@H](CS[C@]4(C(=O)Nc5cccc(Br)c54)[C@@H]3c3ccc(Br)cc3)CC2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050214/BDB050214.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050214/BDB050214.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050214/BDB050214.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050214/BDB050214.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050214/BDB050214.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50260860 Kd 6400 nM Low DOI: 10.1016/j.bmc.2017.07.049
PMID: 28797774 		1