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US20230271937, Example A7-18-2

E3L030501
Internal ID: BDB030501
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB030501/BDB030501.sdf
Basic Properties
Compound ID
E3L030501
Internal ID
BDB030501
Molecular formula
C22H28F4N8O2
Molecular weight
512.512000
Exact mass
512.227135
XLogP
1.5636
TPSA
133.3900
HBA / HBD
9 / 3
Rotatable bonds
9
Heavy atoms / rings
36 / 4
Activity summary
EC50 unknown 82.00000000 nM
1 activity record(s) imported
InChIKey
CYYVECJPWKYUTN-GDBMZVCRSA-N
SMILES
NC(=O)CN1CC[C@H](CNc2ncnc(N(Cc3cnc(C(F)(F)F)nc3)C3CCC3)c2F)[C@H](O)C1
Aliases
BDBM614843 (preferred) US20230271937, Example A7-18-2 (source_name) BDBM614843 (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:BDBM614843 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614843 Open - 10.7270/Q2TT4W2H
PubChem CID168678304 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)CN1CC[C@H](CNc2ncnc(N(Cc3cnc(C(F)(F)F)nc3)C3CCC3)c2F)[C@H](O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030501/BDB030501.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030501/BDB030501.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030501/BDB030501.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030501/BDB030501.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030501/BDB030501.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM614843 EC50 82 nM High DOI: 10.7270/Q2TT4W2H 1