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BDBM50269543

E3L050503
Internal ID: BDB050503
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB050503/BDB050503.sdf
Basic Properties
Compound ID
E3L050503
Internal ID
BDB050503
Molecular formula
C30H31N5O6S2
Molecular weight
621.741000
Exact mass
621.171576
XLogP
4.4457
TPSA
148.4900
HBA / HBD
8 / 3
Rotatable bonds
9
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 350.00000000 nM
1 activity record(s) imported
InChIKey
VJWBSFQBXSDGOR-UHFFFAOYSA-N
SMILES
COc1ccc(-n2c(SCC(=O)Nc3ccc(S(=O)(=O)NC(=O)NC4CCCCC4)cc3)nc3ccccc3c2=O)cc1
Aliases
BDBM50269543 (preferred) N-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (source_name) BDBM50269543 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50269543 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50269543 Open - 10.1016/j.bmc.2017.07.015 PMID: 28720328
PubChem CID132609297 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-n2c(SCC(=O)Nc3ccc(S(=O)(=O)NC(=O)NC4CCCCC4)cc3)nc3ccccc3c2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050503/BDB050503.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050503/BDB050503.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050503/BDB050503.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050503/BDB050503.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050503/BDB050503.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50269543 IC50 350 nM Moderate DOI: 10.1016/j.bmc.2017.07.015
PMID: 28720328 		1