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US20230271937, Example A7-3-1

E3L030482
Internal ID: BDB030482
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB030482/BDB030482.sdf
Basic Properties
Compound ID
E3L030482
Internal ID
BDB030482
Molecular formula
C22H25F6N7O
Molecular weight
517.478000
Exact mass
517.202478
XLogP
3.0529
TPSA
100.2700
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
36 / 4
Activity summary
EC50 unknown 44.00000000 nM
1 activity record(s) imported
InChIKey
ZTHXYVJQPFWTKV-ZDUSSCGKSA-N
SMILES
NC(=O)CN1CC[C@@H](CNc2ncnc(N(Cc3ccc(C(F)(F)F)cn3)C3CC3)c2F)C(F)(F)C1
Aliases
BDBM614813 (preferred) US20230271937, Example A7-3-1 (source_name) BDBM614813 (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:BDBM614813 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614813 Open - 10.7270/Q2TT4W2H
PubChem CID156511695 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(Cc3ccc(C(F)(F)F)cn3)C3CC3)c2F)C(F)(F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030482/BDB030482.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030482/BDB030482.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030482/BDB030482.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030482/BDB030482.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030482/BDB030482.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM614813 EC50 44 nM High DOI: 10.7270/Q2TT4W2H 1