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BDBM50462904

E3L057125
Internal ID: BDB057125
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057125/BDB057125.sdf
Basic Properties
Compound ID
E3L057125
Internal ID
BDB057125
Molecular formula
C19H19ClN2O5
Molecular weight
390.823000
Exact mass
390.098249
XLogP
3.0044
TPSA
93.7300
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
27 / 2
Activity summary
EC50 unknown 22390.00000000 nM
1 activity record(s) imported
InChIKey
RVQONYJGFBAAAA-KRWDZBQOSA-N
SMILES
COC(=O)[C@@H](NC(=O)OCc1ccccc1)c1cccc(NC(=O)CCl)c1
Aliases
BDBM50462904 (preferred) methyl (2S)-2-[3-[(2-chloroacetyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)acetate (source_name) BDBM50462904 (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:BDBM50462904 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50462904 Open - 10.1016/j.bmc.2018.07.005 PMID: 30001846
PubChem CID145983839 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=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/BDB057125/BDB057125.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057125/BDB057125.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057125/BDB057125.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057125/BDB057125.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057125/BDB057125.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50462904 EC50 22390 nM Low DOI: 10.1016/j.bmc.2018.07.005
PMID: 30001846 		1