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BDBM50106285

E3L045863
Internal ID: BDB045863
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB045863/BDB045863.sdf
Basic Properties
Compound ID
E3L045863
Internal ID
BDB045863
Molecular formula
C23H16ClN3O4
Molecular weight
433.851000
Exact mass
433.082934
XLogP
4.5619
TPSA
104.7900
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 3400.00000000 nM
1 activity record(s) imported
InChIKey
GIYKJPISDNWSJD-UHFFFAOYSA-N
SMILES
O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C3CC3)n3cccnc23)cc1O
Aliases
BDBM50106285 (preferred) 4-[6-(2-Chloro-6-cyclopropylbenzoyl)imidazo[1,5-a]pyrimidin-8-yl]-2-hydroxybenzoic acid (source_name) BDBM50106285 (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:BDBM50106285 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50106285 Open - 10.1016/j.bmcl.2015.05.055 PMID: 26048793
PubChem CID117964975 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C3CC3)n3cccnc23)cc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045863/BDB045863.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045863/BDB045863.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045863/BDB045863.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045863/BDB045863.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045863/BDB045863.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50106285 IC50 3400 nM Low DOI: 10.1016/j.bmcl.2015.05.055
PMID: 26048793 		1