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BDBM50244654

E3L049603
Internal ID: BDB049603
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB049603/BDB049603.sdf
Basic Properties
Compound ID
E3L049603
Internal ID
BDB049603
Molecular formula
C24H20ClFN2O4
Molecular weight
454.885000
Exact mass
454.109563
XLogP
5.8297
TPSA
73.5800
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 54.00000000 nM
3 activity record(s) imported
InChIKey
GQNSETYZJHTWKU-HNNXBMFYSA-N
SMILES
Cc1c(Oc2ccc(Cl)cc2)c2cccnc2n1Cc1cc(O[C@@H](C)C(=O)O)ccc1F
Aliases
BDBM50244654 (preferred) (S)-2-(3-((3-(4-chlorophenoxy)-2-methyl-1H-pyrrolo[2,3-b]pyridin-1-yl)methyl)-4-fluorophenoxy)propanoic acid (source_name) BDBM50244654 (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:BDBM50244654 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50244654 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50244654 Open - 10.1016/j.bmcl.2008.07.103 PMID: 18701276
PubChem CID25165639 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(Oc2ccc(Cl)cc2)c2cccnc2n1Cc1cc(O[C@@H](C)C(=O)O)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049603/BDB049603.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049603/BDB049603.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049603/BDB049603.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049603/BDB049603.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049603/BDB049603.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50244654 IC50 >50000 nM Low DOI: 10.1016/j.bmcl.2008.07.103
PMID: 18701276 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50244654 IC50 54 nM High DOI: 10.1016/j.bmcl.2008.07.103
PMID: 18701276 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50244654 EC50 156 nM Moderate DOI: 10.1016/j.bmcl.2008.07.103
PMID: 18701276 		1