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BDBM50508111

E3L058314
Internal ID: BDB058314
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB058314/BDB058314.sdf
Basic Properties
Compound ID
E3L058314
Internal ID
BDB058314
Molecular formula
C27H33N7S
Molecular weight
487.677000
Exact mass
487.251815
XLogP
5.4911
TPSA
73.3000
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
35 / 4
Activity summary
EC50 unknown 460.00000000 nM
1 activity record(s) imported
InChIKey
JXBMFKLNAISDAV-UHFFFAOYSA-N
SMILES
CCCCC1=NC(C)=C(CC(=S)N(C)C)CN1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
Aliases
BDBM50508111 (preferred) 2-[2-butyl-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-pyrimidin-5-yl]-N,N-dimethylethanethioamide (source_name) BDBM50508111 (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:BDBM50508111 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50508111 Open - 10.1016/j.bmcl.2018.12.043 PMID: 30594432
PubChem CID155542482 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCC1=NC(C)=C(CC(=S)N(C)C)CN1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058314/BDB058314.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058314/BDB058314.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058314/BDB058314.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058314/BDB058314.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058314/BDB058314.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50508111 EC50 460 nM Moderate DOI: 10.1016/j.bmcl.2018.12.043
PMID: 30594432 		1