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BDBM50643354

E3L064965
Internal ID: BDB064965
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB064965/BDB064965.sdf
Basic Properties
Compound ID
E3L064965
Internal ID
BDB064965
Molecular formula
C26H24ClF4N3O2
Molecular weight
521.942000
Exact mass
521.149318
XLogP
7.4337
TPSA
55.7400
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
36 / 4
Activity summary
EC50 unknown 226.00000000 nM
2 activity record(s) imported
InChIKey
LYLKITZXILLNFB-RVDKCFQWSA-N
SMILES
CC1(CC/C=N/Nc2ncc(Cl)cc2C(F)(F)F)CCc2cc(OCc3ccc(F)cc3)ccc2O1
Aliases
BDBM50643354 (preferred) 5-chloro-N-[(E)-3-[6-[(4-fluorophenyl)methoxy]-2-methyl-3,4-dihydrochromen-2-yl]propylideneamino]-3-(trifluoromethyl)pyridin-2-amine (source_name) BDBM50643354 (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:BDBM50643354 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50643354 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50643354 Open - 10.7270/Q2Q244WN PMID: 38185055
PubChem CID177382463 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(CC/C=N/Nc2ncc(Cl)cc2C(F)(F)F)CCc2cc(OCc3ccc(F)cc3)ccc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064965/BDB064965.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064965/BDB064965.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064965/BDB064965.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064965/BDB064965.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064965/BDB064965.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50643354 EC50 226 nM Moderate DOI: 10.7270/Q2Q244WN
PMID: 38185055 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50643354 EC50 5540 nM Low DOI: 10.7270/Q2Q244WN
PMID: 38185055 		1