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BDBM50379795

E3L054503
Internal ID: BDB054503
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054503/BDB054503.sdf
Basic Properties
Compound ID
E3L054503
Internal ID
BDB054503
Molecular formula
C10H18O3
Molecular weight
186.251000
Exact mass
186.125594
XLogP
0.5894
TPSA
60.6900
HBA / HBD
3 / 3
Rotatable bonds
1
Heavy atoms / rings
13 / 1
Activity summary
EC50 unknown 19500.00000000 nM
2 activity record(s) imported
InChIKey
CYSRURFSGZEJNU-SCZZXKLOSA-N
SMILES
CC(C)(O)C1=C[C@@H](O)[C@@](C)(O)CC1
Aliases
BDBM50379795 (preferred) (1S,2R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohex-3-ene-1,2-diol (source_name) BDBM50379795 (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:BDBM50379795 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50379795 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50379795 Open - 10.1016/j.bmcl.2012.01.136 PMID: 22381047
PubChem CID57404439 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(O)C1=C[C@@H](O)[C@@](C)(O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054503/BDB054503.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054503/BDB054503.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054503/BDB054503.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054503/BDB054503.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054503/BDB054503.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50379795 EC50 19500 nM Low DOI: 10.1016/j.bmcl.2012.01.136
PMID: 22381047 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50379795 EC50 21700 nM Low DOI: 10.1016/j.bmcl.2012.01.136
PMID: 22381047 		1