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US20230271937, Example A7-14

E3L030493
Internal ID: BDB030493
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB030493/BDB030493.sdf
Basic Properties
Compound ID
E3L030493
Internal ID
BDB030493
Molecular formula
C22H27F4N7O2
Molecular weight
497.497000
Exact mass
497.216236
XLogP
1.7785
TPSA
120.5000
HBA / HBD
8 / 3
Rotatable bonds
9
Heavy atoms / rings
35 / 4
Activity summary
EC50 unknown 8.30000000 nM
3 activity record(s) imported
InChIKey
FSSKQVKCVAJXQE-SUMWQHHRSA-N
SMILES
NC(=O)CN1CC[C@@H](CNc2ncnc(N(Cc3ccc(C(F)(F)F)cn3)C3CC3)c2F)[C@H](O)C1
Aliases
BDBM614830 (preferred) US20230271937, Example A7-14 (source_name) BDBM614830 (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:BDBM614830 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614830 Open - 10.7270/Q2TT4W2H
PubChem CID156511714 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@H](O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030493/BDB030493.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030493/BDB030493.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030493/BDB030493.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030493/BDB030493.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030493/BDB030493.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM614830 EC50 8.3 nM Very high DOI: 10.7270/Q2TT4W2H 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM614830 EC50 15 nM High DOI: 10.7270/Q2TT4W2H 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM614830 EC50 310 nM Moderate DOI: 10.7270/Q2TT4W2H 1