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US20230271937, Example A7-41

E3L030530
Internal ID: BDB030530
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB030530/BDB030530.sdf
Basic Properties
Compound ID
E3L030530
Internal ID
BDB030530
Molecular formula
C24H31F3N6O2
Molecular weight
492.546000
Exact mass
492.246059
XLogP
2.6924
TPSA
107.6100
HBA / HBD
7 / 3
Rotatable bonds
10
Heavy atoms / rings
35 / 4
Activity summary
EC50 unknown 27.00000000 nM
1 activity record(s) imported
InChIKey
NZFNYDMRKKMILC-ZWKOTPCHSA-N
SMILES
CC1(N(Cc2ccc(C(F)F)cc2)c2ncnc(NC[C@@H]3CCN(CC(N)=O)C[C@H]3O)c2F)CC1
Aliases
BDBM614882 (preferred) US20230271937, Example A7-41 (source_name) BDBM614882 (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:BDBM614882 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614882 Open - 10.7270/Q2TT4W2H
PubChem CID168678319 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(N(Cc2ccc(C(F)F)cc2)c2ncnc(NC[C@@H]3CCN(CC(N)=O)C[C@H]3O)c2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030530/BDB030530.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030530/BDB030530.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030530/BDB030530.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030530/BDB030530.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030530/BDB030530.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM614882 EC50 27 nM High DOI: 10.7270/Q2TT4W2H 1