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US20230271937, Example A7-11

E3L030492
Internal ID: BDB030492
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB030492/BDB030492.sdf
Basic Properties
Compound ID
E3L030492
Internal ID
BDB030492
Molecular formula
C22H27F4N7O2
Molecular weight
497.497000
Exact mass
497.216236
XLogP
1.9226
TPSA
120.5000
HBA / HBD
8 / 3
Rotatable bonds
9
Heavy atoms / rings
35 / 4
Activity summary
EC50 unknown 72.00000000 nM
3 activity record(s) imported
InChIKey
HGFUYFWRDCNDDS-UHFFFAOYSA-N
SMILES
NC(=O)CN1CCC(O)(CNc2ncnc(N(Cc3ccc(C(F)(F)F)nc3)C3CC3)c2F)CC1
Aliases
BDBM614827 (preferred) US20230271937, Example A7-11 (source_name) BDBM614827 (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:BDBM614827 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614827 Open - 10.7270/Q2TT4W2H
PubChem CID156497006 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)CN1CCC(O)(CNc2ncnc(N(Cc3ccc(C(F)(F)F)nc3)C3CC3)c2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030492/BDB030492.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030492/BDB030492.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030492/BDB030492.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030492/BDB030492.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030492/BDB030492.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM614827 EC50 230 nM Moderate DOI: 10.7270/Q2TT4W2H 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM614827 EC50 72 nM High DOI: 10.7270/Q2TT4W2H 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM614827 EC50 150 nM Moderate DOI: 10.7270/Q2TT4W2H 1