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BDBM50260851

E3L050205
Internal ID: BDB050205
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB050205/BDB050205.sdf
Basic Properties
Compound ID
E3L050205
Internal ID
BDB050205
Molecular formula
C29H26Br2N2O3S
Molecular weight
642.413000
Exact mass
640.003088
XLogP
6.9576
TPSA
58.6400
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
37 / 6
Activity summary
Kd unknown 4000.00000000 nM
1 activity record(s) imported
InChIKey
DRFNDTPXTVGQIB-XCGITAPZSA-N
SMILES
CCOc1cccc(N2C[C@H]3[C@@H](CS[C@]4(C(=O)Nc5cccc(Br)c54)[C@@H]3c3ccc(Br)cc3)CC2=O)c1
Aliases
BDBM50260851 (preferred) (3R,4S,4aS,8aS)-4'-bromo-4-(4-bromophenyl)-6-(3-ethoxyphenyl)spiro[1,4,4a,5,8,8a-hexahydrothiopyrano[4,3-c]pyridine-3,3'-1H-indole]-2',7-dione (source_name) BDBM50260851 (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:BDBM50260851 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50260851 Open - 10.1016/j.bmc.2017.07.049 PMID: 28797774
PubChem CID137658457 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cccc(N2C[C@H]3[C@@H](CS[C@]4(C(=O)Nc5cccc(Br)c54)[C@@H]3c3ccc(Br)cc3)CC2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050205/BDB050205.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050205/BDB050205.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050205/BDB050205.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050205/BDB050205.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050205/BDB050205.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50260851 Kd 4000 nM Low DOI: 10.1016/j.bmc.2017.07.049
PMID: 28797774 		1