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BDBM50166298

E3L047244
Internal ID: BDB047244
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB047244/BDB047244.sdf
Basic Properties
Compound ID
E3L047244
Internal ID
BDB047244
Molecular formula
C26H17Cl2F3N2O6
Molecular weight
581.330000
Exact mass
580.041576
XLogP
7.9297
TPSA
95.9500
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
EC50 unknown 3.00000000 nM
4 activity record(s) imported
InChIKey
NOWYXMPKECMLMR-ZDUSSCGKSA-N
SMILES
Cc1c(Oc2cc(O[C@@H](C)C(=O)O)ccc2Cl)c2cc(OC(F)(F)F)ccc2n1-c1noc2cc(Cl)ccc12
Aliases
BDBM50166298 (preferred) (2S)-2-(4-chloro-3-(1-(6-chlorobenzo[d]isoxazol-3-yl)-2-methyl-5-(trifluoromethoxy)-1H-indol-3-yloxy)phenoxy)propanoic acid (source_name) BDBM50166298 (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:BDBM50166298 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50166298 Open - 10.1016/j.bmcl.2005.03.092; 10.1021/jm900097m PMID: 15863293; 19507861
PubChem CID10438226 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(Oc2cc(O[C@@H](C)C(=O)O)ccc2Cl)c2cc(OC(F)(F)F)ccc2n1-c1noc2cc(Cl)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047244/BDB047244.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047244/BDB047244.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047244/BDB047244.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047244/BDB047244.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047244/BDB047244.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50166298 IC50 5 nM Very high DOI: 10.1016/j.bmcl.2005.03.092
PMID: 15863293 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50166298 IC50 6 nM Very high DOI: 10.1021/jm900097m
PMID: 19507861 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50166298 EC50 3 nM Very high DOI: 10.1016/j.bmcl.2005.03.092
PMID: 15863293 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50166298 EC50 3 nM Very high DOI: 10.1021/jm900097m
PMID: 19507861 		1