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US20230271937, Example A7-38

E3L030527
Internal ID: BDB030527
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB030527/BDB030527.sdf
Basic Properties
Compound ID
E3L030527
Internal ID
BDB030527
Molecular formula
C24H30FN9O
Molecular weight
479.564000
Exact mass
479.255735
XLogP
1.9746
TPSA
118.0900
HBA / HBD
8 / 2
Rotatable bonds
10
Heavy atoms / rings
35 / 5
Activity summary
EC50 unknown 2.50000000 nM
2 activity record(s) imported
InChIKey
XNQHXZUIUUDCRL-UHFFFAOYSA-N
SMILES
NC(=O)CN1CCC(CNc2ncnc(N(Cc3cccc(-n4cncn4)c3)C3CC3)c2F)CC1
Aliases
BDBM614879 (preferred) US20230271937, Example A7-38 (source_name) BDBM614879 (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:BDBM614879 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614879 Open - 10.7270/Q2TT4W2H
PubChem CID156497049 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)CN1CCC(CNc2ncnc(N(Cc3cccc(-n4cncn4)c3)C3CC3)c2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030527/BDB030527.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030527/BDB030527.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030527/BDB030527.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030527/BDB030527.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030527/BDB030527.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM614879 EC50 2.5 nM Very high DOI: 10.7270/Q2TT4W2H 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM614879 EC50 590 nM Moderate DOI: 10.7270/Q2TT4W2H 1