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US20230271937, Example A7-39

E3L030528
Internal ID: BDB030528
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB030528/BDB030528.sdf
Basic Properties
Compound ID
E3L030528
Internal ID
BDB030528
Molecular formula
C23H29F3N6O
Molecular weight
462.520000
Exact mass
462.235494
XLogP
3.3315
TPSA
87.3800
HBA / HBD
6 / 2
Rotatable bonds
10
Heavy atoms / rings
33 / 4
Activity summary
EC50 unknown 17.00000000 nM
2 activity record(s) imported
InChIKey
XECNQNQMKDQXSE-UHFFFAOYSA-N
SMILES
NC(=O)CN1CCC(CNc2ncnc(N(Cc3ccc(C(F)F)cc3)C3CC3)c2F)CC1
Aliases
BDBM614880 (preferred) US20230271937, Example A7-39 (source_name) BDBM614880 (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:BDBM614880 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614880 Open - 10.7270/Q2TT4W2H
PubChem CID168678317 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)CN1CCC(CNc2ncnc(N(Cc3ccc(C(F)F)cc3)C3CC3)c2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030528/BDB030528.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030528/BDB030528.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030528/BDB030528.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030528/BDB030528.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030528/BDB030528.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM614880 EC50 17 nM High DOI: 10.7270/Q2TT4W2H 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM614880 EC50 37 nM High DOI: 10.7270/Q2TT4W2H 1