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BDBM50260856

E3L050210
Internal ID: BDB050210
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB050210/BDB050210.sdf
Basic Properties
Compound ID
E3L050210
Internal ID
BDB050210
Molecular formula
C31H31Br2N3O2S
Molecular weight
669.483000
Exact mass
667.050372
XLogP
7.4051
TPSA
52.6500
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
39 / 6
Activity summary
Kd unknown 4200.00000000 nM
1 activity record(s) imported
InChIKey
AGCQWUOSBWAYEF-IFGISIKFSA-N
SMILES
CCN(CC)c1ccc(N2C[C@H]3[C@@H](CS[C@]4(C(=O)Nc5cccc(Br)c54)[C@@H]3c3ccc(Br)cc3)CC2=O)cc1
Aliases
BDBM50260856 (preferred) (3R,4S,4aS,8aS)-4'-bromo-4-(4-bromophenyl)-6-[4-(diethylamino)phenyl]spiro[1,4,4a,5,8,8a-hexahydrothiopyrano[4,3-c]pyridine-3,3'-1H-indole]-2',7-dione (source_name) BDBM50260856 (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:BDBM50260856 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50260856 Open - 10.1016/j.bmc.2017.07.049 PMID: 28797774
PubChem CID137657294 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)c1ccc(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/BDB050210/BDB050210.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050210/BDB050210.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050210/BDB050210.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050210/BDB050210.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050210/BDB050210.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50260856 Kd 4200 nM Low DOI: 10.1016/j.bmc.2017.07.049
PMID: 28797774 		1