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BDBM50628859

E3L064129
Internal ID: BDB064129
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB064129/BDB064129.sdf
Basic Properties
Compound ID
E3L064129
Internal ID
BDB064129
Molecular formula
C15H18N4O
Molecular weight
270.336000
Exact mass
270.148061
XLogP
2.4201
TPSA
75.2700
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
EC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
CMJYPZQQLQOFCI-SNVBAGLBSA-N
SMILES
C[C@@H]1CCCN1c1cc(-c2ccccc2O)nnc1N
Aliases
BDBM50628859 (preferred) 2-[6-amino-5-[(2R)-2-methylpyrrolidin-1-yl]pyridazin-3-yl]phenol (source_name) BDBM50628859 (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:BDBM50628859 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50628859 Open - 10.1021/acs.jmedchem.3c01149 PMID: 37702400
PubChem CID172458732 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CCCN1c1cc(-c2ccccc2O)nnc1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064129/BDB064129.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064129/BDB064129.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064129/BDB064129.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064129/BDB064129.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064129/BDB064129.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50628859 EC50 >20000 nM Low DOI: 10.1021/acs.jmedchem.3c01149
PMID: 37702400 		1