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BDBM50173368

E3L047459
Internal ID: BDB047459
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047459/BDB047459.sdf
Basic Properties
Compound ID
E3L047459
Internal ID
BDB047459
Molecular formula
C29H23ClF3N3O3
Molecular weight
553.968000
Exact mass
553.138004
XLogP
8.4808
TPSA
80.1400
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 58.00000000 nM
3 activity record(s) imported
InChIKey
SYLSYPMVJUJYMV-UHFFFAOYSA-N
SMILES
CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3cccc(-c4cc(C(F)(F)F)c[nH]4)c3)c3ccc(Cl)nc32)cc1
Aliases
BDBM50173368 (preferred) 1-(4-tert-Butyl-phenyl)-6-chloro-3-[3-(4-trifluoromethyl-1H-pyrrol-2-yl)-phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid (source_name) BDBM50173368 (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:BDBM50173368 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50173368 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50173368 Open - 10.1016/j.bmcl.2005.08.002 PMID: 16153845
PubChem CID44404654 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3cccc(-c4cc(C(F)(F)F)c[nH]4)c3)c3ccc(Cl)nc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047459/BDB047459.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047459/BDB047459.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047459/BDB047459.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047459/BDB047459.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047459/BDB047459.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50173368 IC50 >50000 nM Low DOI: 10.1016/j.bmcl.2005.08.002
PMID: 16153845 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50173368 IC50 58 nM High DOI: 10.1016/j.bmcl.2005.08.002
PMID: 16153845 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50173368 EC50 95 nM High DOI: 10.1016/j.bmcl.2005.08.002
PMID: 16153845 		1