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US20230271937, Example A7-83

E3L030571
Internal ID: BDB030571
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB030571/BDB030571.sdf
Basic Properties
Compound ID
E3L030571
Internal ID
BDB030571
Molecular formula
C26H31F4N9O
Molecular weight
561.588000
Exact mass
561.258769
XLogP
2.8630
TPSA
118.0900
HBA / HBD
8 / 2
Rotatable bonds
10
Heavy atoms / rings
40 / 5
Activity summary
EC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
KXYARUHBMMFCAO-UHFFFAOYSA-N
SMILES
Cn1cnnc1C1(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)CCN(CC(N)=O)CC1
Aliases
BDBM614927 (preferred) US20230271937, Example A7-83 (source_name) BDBM614927 (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:BDBM614927 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614927 Open - 10.7270/Q2TT4W2H
PubChem CID156496996 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1C1(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)CCN(CC(N)=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030571/BDB030571.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030571/BDB030571.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030571/BDB030571.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030571/BDB030571.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030571/BDB030571.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM614927 EC50 >1000 nM Moderate DOI: 10.7270/Q2TT4W2H 1