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Kcl-1999000269

E3L045922
Internal ID: BDB045922
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045922/BDB045922.sdf
Basic Properties
Compound ID
E3L045922
Internal ID
BDB045922
Molecular formula
C21H22F3NO4
Molecular weight
409.404000
Exact mass
409.150093
XLogP
4.2973
TPSA
75.6300
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
29 / 2
Activity summary
EC50 unknown 60.00000000 nM
8 activity record(s) imported
InChIKey
YSFRXMSOTXOZQZ-HNNXBMFYSA-N
SMILES
CC[C@@H](Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
Aliases
BDBM50109110 (preferred) Kcl-1999000269 (source_name) BDBM50109110 (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:BDBM50109110 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50109110 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50109110 Open - 10.1016/s0960-894x(01)00732-6; 10.1016/s0960-894x(03)00715-7; 10.1021/jm101360s PMID: 11814790; 12951082; 22260081
PubChem CID10341445 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045922/BDB045922.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045922/BDB045922.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045922/BDB045922.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045922/BDB045922.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045922/BDB045922.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50109110 EC50 80 nM High DOI: 10.1016/s0960-894x(03)00715-7
PMID: 12951082 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50109110 EC50 740 nM Moderate DOI: 10.1016/s0960-894x(01)00732-6
PMID: 11814790 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50109110 EC50 60 nM High DOI: 10.1016/s0960-894x(01)00732-6
PMID: 11814790 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50109110 EC50 60 nM High DOI: 10.1021/jm101360s
PMID: 22260081 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50109110 EC50 309 nM Moderate DOI: 10.1016/s0960-894x(03)00715-7
PMID: 12951082 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50109110 EC50 2820 nM Low DOI: 10.1016/s0960-894x(03)00715-7
PMID: 12951082 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50109110 IC50 44000 nM Low DOI: 10.1016/s0960-894x(01)00732-6
PMID: 11814790 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50109110 EC50 14000 nM Low DOI: 10.1016/s0960-894x(01)00732-6
PMID: 11814790 		1