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BDBM24564

E3L000732
Internal ID: BDB000732
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB000732/BDB000732.sdf
Basic Properties
Compound ID
E3L000732
Internal ID
BDB000732
Molecular formula
C21H23ClN4O2S
Molecular weight
430.961000
Exact mass
430.123025
XLogP
5.9375
TPSA
88.0000
HBA / HBD
6 / 2
Rotatable bonds
10
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 2200.00000000 nM
2 activity record(s) imported
InChIKey
DLURBYNSENSGOL-UHFFFAOYSA-N
SMILES
CCCCCCC(Sc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1)C(=O)O
Aliases
BDBM24564 (preferred) 2-{[4-Chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanyl}octanoic acid (source_name) BDBM24564 (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:BDBM24564 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM24564 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM24564 Open - 10.1016/j.bmcl.2014.06.077 PMID: 25037914
PubChem CID16753427 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCC(Sc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000732/BDB000732.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000732/BDB000732.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000732/BDB000732.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000732/BDB000732.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000732/BDB000732.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM24564 IC50 2200 nM Low DOI: 10.1016/j.bmcl.2014.06.077
PMID: 25037914 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM24564 IC50 3500 nM Low DOI: 10.1016/j.bmcl.2014.06.077
PMID: 25037914 		1