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BDBM50015540

E3L043868
Internal ID: BDB043868
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB043868/BDB043868.sdf
Basic Properties
Compound ID
E3L043868
Internal ID
BDB043868
Molecular formula
C31H34N4O5S
Molecular weight
574.703000
Exact mass
574.224991
XLogP
5.2689
TPSA
118.5300
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
41 / 5
Activity summary
EC50 unknown 2490.00000000 nM
1 activity record(s) imported
InChIKey
NCHRUPPPIFNPOD-UHFFFAOYSA-N
SMILES
COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)NC3CCCC3)cc12
Aliases
BDBM50015540 (preferred) N-{4-[5-(3-Cyclopentyl-ureido)-1-methyl-1H-indol-3-ylmethyl]-3-methoxy-benzoyl}-2-methyl-benzenesulfonamide (source_name) BDBM50015540 (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:BDBM50015540 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50015540 Open - 10.1021/acs.jmedchem.8b00458 PMID: 29878767
PubChem CID14626863 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)NC3CCCC3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043868/BDB043868.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043868/BDB043868.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043868/BDB043868.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043868/BDB043868.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043868/BDB043868.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50015540 EC50 2490 nM Low DOI: 10.1021/acs.jmedchem.8b00458
PMID: 29878767 		1