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US20230271937, Example A7-8

E3L030489
Internal ID: BDB030489
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB030489/BDB030489.sdf
Basic Properties
Compound ID
E3L030489
Internal ID
BDB030489
Molecular formula
C24H30F4N6O
Molecular weight
494.537000
Exact mass
494.241722
XLogP
3.8028
TPSA
87.3800
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
35 / 4
Activity summary
EC50 unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
UWCYMJROKPJNOA-UHFFFAOYSA-N
SMILES
CC1(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)CCN(CC(N)=O)CC1
Aliases
BDBM614824 (preferred) US20230271937, Example A7-8 (source_name) BDBM614824 (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:BDBM614824 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614824 Open - 10.7270/Q2TT4W2H
PubChem CID161210158 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(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/BDB030489/BDB030489.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030489/BDB030489.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030489/BDB030489.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030489/BDB030489.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030489/BDB030489.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM614824 EC50 15 nM High DOI: 10.7270/Q2TT4W2H 1