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Mycophenolic Acid

E3L000433
Internal ID: BDB000433
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB000433/BDB000433.sdf
Basic Properties
Compound ID
E3L000433
Internal ID
BDB000433
Molecular formula
C17H20O6
Molecular weight
320.341000
Exact mass
320.125988
XLogP
2.7332
TPSA
93.0600
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
23 / 2
Activity summary
Kd unknown 110000.00000000 nM
1 activity record(s) imported
InChIKey
HPNSFSBZBAHARI-RUDMXATFSA-N
SMILES
COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
Aliases
BDBM19264 (preferred) Mycophenolic Acid (source_name) BDBM19264 (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:BDBM19264 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM19264 Open - 10.1016/j.bmcl.2007.06.059 PMID: 17618115
PubChem CID446541 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000433/BDB000433.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000433/BDB000433.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000433/BDB000433.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000433/BDB000433.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000433/BDB000433.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM19264 Kd 110000 nM Low DOI: 10.1016/j.bmcl.2007.06.059
PMID: 17618115 		1