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BDBM50064455

E3L045201
Internal ID: BDB045201
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045201/BDB045201.sdf
Basic Properties
Compound ID
E3L045201
Internal ID
BDB045201
Molecular formula
C22H20N2O5
Molecular weight
392.411000
Exact mass
392.137222
XLogP
3.8492
TPSA
101.4900
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
29 / 4
Activity summary
EC50 unknown 83.00000000 nM
4 activity record(s) imported
InChIKey
CHFZGXPBBPFZDR-UHFFFAOYSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2c(O)[nH]oc2=O)cc1
Aliases
BDBM50064455 (preferred) BDBM50064455 (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:BDBM50064455 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50064455 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50064455 Open - 10.1021/jm990554g; 10.1016/j.bmcl.2004.04.053 PMID: 10691680; 15177462
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2c(O)[nH]oc2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045201/BDB045201.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045201/BDB045201.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045201/BDB045201.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045201/BDB045201.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045201/BDB045201.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50064455 EC50 1900 nM Low DOI: 10.1016/j.bmcl.2004.04.053
PMID: 15177462 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50064455 EC50 1900 nM Low DOI: 10.1021/jm990554g
PMID: 10691680 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50064455 EC50 83 nM High DOI: 10.1016/j.bmcl.2004.04.053
PMID: 15177462 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50064455 EC50 83 nM High DOI: 10.1021/jm990554g
PMID: 10691680 		1