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Mk-0533

E3L050425
Internal ID: BDB050425
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB050425/BDB050425.sdf
Basic Properties
Compound ID
E3L050425
Internal ID
BDB050425
Molecular formula
C28H24F3NO6
Molecular weight
527.495000
Exact mass
527.155572
XLogP
6.3191
TPSA
86.9900
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
38 / 4
Activity summary
EC50 unknown 2.00000000 nM
3 activity record(s) imported
InChIKey
STWITCBWQHTJFJ-XMMPIXPASA-N
SMILES
CC[C@@H](Oc1cccc(-n2c(C)c(C(=O)c3ccc(OC)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O
Aliases
BDBM50267991 (preferred) Mk-0533 (source_name) BDBM50267991 (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:BDBM50267991 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50267991 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50267991 Open - 10.1021/jm900097m PMID: 19507861
PubChem CID11678534 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](Oc1cccc(-n2c(C)c(C(=O)c3ccc(OC)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050425/BDB050425.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050425/BDB050425.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050425/BDB050425.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050425/BDB050425.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050425/BDB050425.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50267991 IC50 >50000 nM Low DOI: 10.1021/jm900097m
PMID: 19507861 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50267991 IC50 9 nM Very high DOI: 10.1021/jm900097m
PMID: 19507861 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50267991 EC50 2 nM Very high DOI: 10.1021/jm900097m
PMID: 19507861 		1