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US20230271937, Example D5-4

E3L030588
Internal ID: BDB030588
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB030588/BDB030588.sdf
Basic Properties
Compound ID
E3L030588
Internal ID
BDB030588
Molecular formula
C24H29F7N6O4
Molecular weight
598.520000
Exact mass
598.213851
XLogP
1.6493
TPSA
148.0700
HBA / HBD
9 / 5
Rotatable bonds
10
Heavy atoms / rings
41 / 3
Activity summary
EC50 unknown 5.50000000 nM
1 activity record(s) imported
InChIKey
SBUXCOKMXBEELC-IIBYNOLFSA-N
SMILES
CCN(Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ncnc(NC[C@]2(O)CCN(CC(N)=O)C[C@H]2O)c1F
Aliases
BDBM614948 (preferred) US20230271937, Example D5-4 (source_name) BDBM614948 (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:BDBM614948 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614948 Open - 10.7270/Q2TT4W2H
PubChem CID156496998 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ncnc(NC[C@]2(O)CCN(CC(N)=O)C[C@H]2O)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030588/BDB030588.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030588/BDB030588.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030588/BDB030588.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030588/BDB030588.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030588/BDB030588.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM614948 EC50 5.5 nM Very high DOI: 10.7270/Q2TT4W2H 1