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US20230271937, Example D5-7-2

E3L030594
Internal ID: BDB030594
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB030594/BDB030594.sdf
Basic Properties
Compound ID
E3L030594
Internal ID
BDB030594
Molecular formula
C27H31F4N7O3
Molecular weight
577.583000
Exact mass
577.242451
XLogP
2.4922
TPSA
140.7300
HBA / HBD
9 / 4
Rotatable bonds
10
Heavy atoms / rings
41 / 4
Activity summary
EC50 unknown 71.00000000 nM
1 activity record(s) imported
InChIKey
CFVILLASPBTNFN-GVHMNUMSSA-N
SMILES
CCN(Cc1ccc(C(F)(F)F)cc1)c1ncnc(NC[C@@]2(O)CCN(C(C(N)=O)c3ccncc3)C[C@H]2O)c1F
Aliases
BDBM614954 (preferred) US20230271937, Example D5-7-2 (source_name) BDBM614954 (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:BDBM614954 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614954 Open - 10.7270/Q2TT4W2H
PubChem CID168678332 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(Cc1ccc(C(F)(F)F)cc1)c1ncnc(NC[C@@]2(O)CCN(C(C(N)=O)c3ccncc3)C[C@H]2O)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030594/BDB030594.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030594/BDB030594.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030594/BDB030594.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030594/BDB030594.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030594/BDB030594.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM614954 EC50 71 nM High DOI: 10.7270/Q2TT4W2H 1