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BDBM50260853

E3L050207
Internal ID: BDB050207
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB050207/BDB050207.sdf
Basic Properties
Compound ID
E3L050207
Internal ID
BDB050207
Molecular formula
C27H20Br2F2N2O2S
Molecular weight
634.340000
Exact mass
631.958030
XLogP
6.8371
TPSA
49.4100
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
36 / 6
Activity summary
Kd unknown 4800.00000000 nM
1 activity record(s) imported
InChIKey
FUMKEIBDBHOVIB-PYOZGPNLSA-N
SMILES
O=C1C[C@@H]2CS[C@]3(C(=O)Nc4cccc(Br)c43)[C@H](c3ccc(Br)cc3)[C@H]2CN1c1ccc(F)cc1F
Aliases
BDBM50260853 (preferred) (3R,4S,4aS,8aS)-4'-bromo-4-(4-bromophenyl)-6-(2,4-difluorophenyl)spiro[1,4,4a,5,8,8a-hexahydrothiopyrano[4,3-c]pyridine-3,3'-1H-indole]-2',7-dione (source_name) BDBM50260853 (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:BDBM50260853 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50260853 Open - 10.1016/j.bmc.2017.07.049 PMID: 28797774
PubChem CID137654535 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(F)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050207/BDB050207.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050207/BDB050207.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050207/BDB050207.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050207/BDB050207.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050207/BDB050207.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50260853 Kd 4800 nM Low DOI: 10.1016/j.bmc.2017.07.049
PMID: 28797774 		1