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BDBM24555

E3L000730
Internal ID: BDB000730
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB000730/BDB000730.sdf
Basic Properties
Compound ID
E3L000730
Internal ID
BDB000730
Molecular formula
C15H14ClN3O2S
Molecular weight
335.816000
Exact mass
335.049525
XLogP
3.5390
TPSA
75.1100
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
22 / 3
Activity summary
EC50 unknown 16000.00000000 nM
4 activity record(s) imported
InChIKey
OGXCCWPSBAOWEN-UHFFFAOYSA-N
SMILES
O=C(O)CSc1nc(Cl)cc(Nc2cccc3c2CCC3)n1
Aliases
BDBM24555 (preferred) 2-{[4-chloro-6-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-2-yl]sulfanyl}acetic acid (source_name) BDBM24555 (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:BDBM24555 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM24555 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM24555 Open - 10.1021/acs.jmedchem.8b01848 PMID: 30702885
PubChem CID24828806 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CSc1nc(Cl)cc(Nc2cccc3c2CCC3)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000730/BDB000730.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000730/BDB000730.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000730/BDB000730.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000730/BDB000730.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000730/BDB000730.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM24555 EC50 16000 nM Low DOI: 10.1021/acs.jmedchem.8b01848
PMID: 30702885 		2 source records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM24555 EC50 38000 nM Low DOI: 10.1021/acs.jmedchem.8b01848
PMID: 30702885 		2 source records