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BDBM43354

E3L002147
Internal ID: BDB002147
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002147/BDB002147.sdf
Basic Properties
Compound ID
E3L002147
Internal ID
BDB002147
Molecular formula
C23H28N4O3S2
Molecular weight
472.636000
Exact mass
472.160283
XLogP
3.4790
TPSA
87.6500
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
EC50 unknown 47710.00000000 nM
1 activity record(s) imported
InChIKey
POKCCZYJWPEPSZ-UHFFFAOYSA-N
SMILES
CC1(C)CC(=O)C2C(=Nc3nc(SCCN4CCOCC4)[nH]c(=O)c3C2c2cccs2)C1
Aliases
BDBM43354 (preferred) 8,8-dimethyl-2-(2-morpholinoethylthio)-5-(2-thienyl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-quinone (source_name) BDBM43354 (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:BDBM43354 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43354 Open - 10.7270/Q21J984Z
PubChem CID136666233 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CC(=O)C2C(=Nc3nc(SCCN4CCOCC4)[nH]c(=O)c3C2c2cccs2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002147/BDB002147.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002147/BDB002147.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002147/BDB002147.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002147/BDB002147.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002147/BDB002147.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43354 EC50 47710 nM Low DOI: 10.7270/Q21J984Z 1