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US11267808, Example 15

E3L024082
Internal ID: BDB024082
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB024082/BDB024082.sdf
Basic Properties
Compound ID
E3L024082
Internal ID
BDB024082
Molecular formula
C18H18ClN5O
Molecular weight
355.829000
Exact mass
355.119988
XLogP
2.6108
TPSA
72.2600
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
25 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
XFLHDCGUFDRWRQ-UHFFFAOYSA-N
SMILES
CN1CCN(c2cc(NC(=O)c3cc(C#N)ccc3Cl)ccn2)CC1
Aliases
BDBM541412 (preferred) US11267808, Example 15 (source_name) BDBM541412 (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:BDBM541412 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM541412 Open - 10.7270/Q2NK3J6T
PubChem CID138683248 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2cc(NC(=O)c3cc(C#N)ccc3Cl)ccn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024082/BDB024082.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024082/BDB024082.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024082/BDB024082.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024082/BDB024082.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024082/BDB024082.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM541412 IC50 >50000 nM Low DOI: 10.7270/Q2NK3J6T 1