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US20250186425, Example 2

E3L038763
Internal ID: BDB038763
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB038763/BDB038763.sdf
Basic Properties
Compound ID
E3L038763
Internal ID
BDB038763
Molecular formula
C22H11Cl2FN2O2
Molecular weight
425.246000
Exact mass
424.018161
XLogP
6.3050
TPSA
65.8800
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
29 / 4
Activity summary
EC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
COHHHXMDPRYJHR-UHFFFAOYSA-N
SMILES
N#Cc1ccc(Cl)c(-c2cc(=O)c3c(Oc4ccc(Cl)cc4)cc(F)cc3[nH]2)c1
Aliases
BDBM748284 (preferred) US20250186425, Example 2 (source_name) BDBM748284 (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:BDBM748284 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748284 Open - 10.7270/Q2KK9HC9
PubChem CID169182917 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(Cl)c(-c2cc(=O)c3c(Oc4ccc(Cl)cc4)cc(F)cc3[nH]2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038763/BDB038763.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038763/BDB038763.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038763/BDB038763.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038763/BDB038763.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038763/BDB038763.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM748284 EC50 550 nM Moderate DOI: 10.7270/Q2KK9HC9 1