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US20230271937, Example F2-08

E3L030602
Internal ID: BDB030602
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB030602/BDB030602.sdf
Basic Properties
Compound ID
E3L030602
Internal ID
BDB030602
Molecular formula
C21H26FN7O2
Molecular weight
427.484000
Exact mass
427.213201
XLogP
0.7038
TPSA
131.4000
HBA / HBD
8 / 3
Rotatable bonds
8
Heavy atoms / rings
31 / 3
Activity summary
EC50 unknown 700.00000000 nM
1 activity record(s) imported
InChIKey
XJBITQJVNPJAJC-SJORKVTESA-N
SMILES
CN(Cc1cccc(C#N)c1)c1ncnc(NC[C@H]2CCN(CC(N)=O)C[C@@H]2O)c1F
Aliases
BDBM614962 (preferred) US20230271937, Example F2-08 (source_name) BDBM614962 (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:BDBM614962 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614962 Open - 10.7270/Q2TT4W2H
PubChem CID156497056 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(Cc1cccc(C#N)c1)c1ncnc(NC[C@H]2CCN(CC(N)=O)C[C@@H]2O)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030602/BDB030602.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030602/BDB030602.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030602/BDB030602.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030602/BDB030602.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030602/BDB030602.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM614962 EC50 700 nM Moderate DOI: 10.7270/Q2TT4W2H 1