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US20230271937, Example A7-21-2

E3L030507
Internal ID: BDB030507
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB030507/BDB030507.sdf
Basic Properties
Compound ID
E3L030507
Internal ID
BDB030507
Molecular formula
C22H28F4N6O2
Molecular weight
484.498000
Exact mass
484.220987
XLogP
2.2410
TPSA
107.6100
HBA / HBD
7 / 3
Rotatable bonds
9
Heavy atoms / rings
34 / 3
Activity summary
EC50 unknown 13.00000000 nM
1 activity record(s) imported
InChIKey
BOCWBPKBMGFRFH-NVXWUHKLSA-N
SMILES
CCN(Cc1ccc(C(F)(F)F)cc1)c1ncnc(NC[C@H]2CCN(CC(N)=O)C[C@H]2O)c1F
Aliases
BDBM614852 (preferred) US20230271937, Example A7-21-2 (source_name) BDBM614852 (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:BDBM614852 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614852 Open - 10.7270/Q2TT4W2H
PubChem CID168678307 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(Cc1ccc(C(F)(F)F)cc1)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/BDB030507/BDB030507.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030507/BDB030507.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030507/BDB030507.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030507/BDB030507.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030507/BDB030507.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM614852 EC50 13 nM High DOI: 10.7270/Q2TT4W2H 1