< Back to small molecule database

BDBM50260861

E3L050215
Internal ID: BDB050215
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB050215/BDB050215.sdf
Basic Properties
Compound ID
E3L050215
Internal ID
BDB050215
Molecular formula
C32H32Br2N4O2S
Molecular weight
696.509000
Exact mass
694.061271
XLogP
6.3107
TPSA
55.8900
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
41 / 7
Activity summary
Kd unknown 3000.00000000 nM
1 activity record(s) imported
InChIKey
VTRVIEZWXXGRGT-IJIQORNZSA-N
SMILES
CN1CCN(c2ccc(N3C[C@H]4[C@@H](CS[C@]5(C(=O)Nc6cccc(Br)c65)[C@@H]4c4ccc(Br)cc4)CC3=O)cc2)CC1
Aliases
BDBM50260861 (preferred) (3R,4S,4aS,8aS)-4'-bromo-4-(4-bromophenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]spiro[1,4,4a,5,8,8a-hexahydrothiopyrano[4,3-c]pyridine-3,3'-1H-indole]-2',7-dione (source_name) BDBM50260861 (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:BDBM50260861 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50260861 Open - 10.1016/j.bmc.2017.07.049 PMID: 28797774
PubChem CID137648155 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(N3C[C@H]4[C@@H](CS[C@]5(C(=O)Nc6cccc(Br)c65)[C@@H]4c4ccc(Br)cc4)CC3=O)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050215/BDB050215.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050215/BDB050215.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050215/BDB050215.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050215/BDB050215.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050215/BDB050215.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50260861 Kd 3000 nM Low DOI: 10.1016/j.bmc.2017.07.049
PMID: 28797774 		1