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BDBM50346512

E3L053330
Internal ID: BDB053330
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB053330/BDB053330.sdf
Basic Properties
Compound ID
E3L053330
Internal ID
BDB053330
Molecular formula
C28H35ClO5
Molecular weight
487.036000
Exact mass
486.217302
XLogP
7.0516
TPSA
64.9900
HBA / HBD
4 / 1
Rotatable bonds
10
Heavy atoms / rings
34 / 3
Activity summary
IC50 unknown 1845.00000000 nM
1 activity record(s) imported
InChIKey
ZPBUQVNZUSWBAE-UHFFFAOYSA-N
SMILES
CC(C)C1=CC(C)(C)Oc2cc(OCCCOc3ccc(CC(C)(C)C(=O)O)cc3)c(Cl)cc21
Aliases
BDBM50346512 (preferred) 3-(4-(3-(6-chloro-4-isopropyl-2,2-dimethyl-2H-chromen-7-yloxy)propoxy)phenyl)-2,2-dimethylpropanoic acid (source_name) BDBM50346512 (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:BDBM50346512 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50346512 Open - 10.1016/j.ejmech.2011.03.040 PMID: 21482446
PubChem CID54585198 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C1=CC(C)(C)Oc2cc(OCCCOc3ccc(CC(C)(C)C(=O)O)cc3)c(Cl)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053330/BDB053330.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053330/BDB053330.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053330/BDB053330.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053330/BDB053330.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053330/BDB053330.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50346512 IC50 1845 nM Low DOI: 10.1016/j.ejmech.2011.03.040
PMID: 21482446 		1