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BDBM50462905

E3L057126
Internal ID: BDB057126
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057126/BDB057126.sdf
Basic Properties
Compound ID
E3L057126
Internal ID
BDB057126
Molecular formula
C21H24ClN3O5
Molecular weight
433.892000
Exact mass
433.140449
XLogP
2.2821
TPSA
107.9700
HBA / HBD
5 / 3
Rotatable bonds
9
Heavy atoms / rings
30 / 2
Activity summary
EC50 unknown 8970.00000000 nM
1 activity record(s) imported
InChIKey
IWXXXGSWHFSSBI-IBGZPJMESA-N
SMILES
CN(CCO)C(=O)[C@@H](NC(=O)OCc1ccccc1)c1cccc(NC(=O)CCl)c1
Aliases
BDBM50462905 (preferred) benzyl N-[(1S)-1-[3-[(2-chloroacetyl)amino]phenyl]-2-[2-hydroxyethyl(methyl)amino]-2-oxoethyl]carbamate (source_name) BDBM50462905 (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:BDBM50462905 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50462905 Open - 10.1016/j.bmc.2018.07.005 PMID: 30001846
PubChem CID145984355 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CCO)C(=O)[C@@H](NC(=O)OCc1ccccc1)c1cccc(NC(=O)CCl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057126/BDB057126.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057126/BDB057126.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057126/BDB057126.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057126/BDB057126.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057126/BDB057126.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50462905 EC50 8970 nM Low DOI: 10.1016/j.bmc.2018.07.005
PMID: 30001846 		1