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BDBM50106959

E3L045896
Internal ID: BDB045896
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB045896/BDB045896.sdf
Basic Properties
Compound ID
E3L045896
Internal ID
BDB045896
Molecular formula
C23H26N2O4
Molecular weight
394.471000
Exact mass
394.189257
XLogP
3.8288
TPSA
75.8000
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
29 / 3
Activity summary
EC50 unknown 410.00000000 nM
2 activity record(s) imported
InChIKey
ZIACYBMFSHANKX-NRFANRHFSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)N(C)C)cc1
Aliases
BDBM50106959 (preferred) N,N-Dimethyl-O-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-L-tyrosine (source_name) BDBM50106959 (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:BDBM50106959 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50106959 Open - 10.1016/s0960-894x(01)00649-7 PMID: 11720854
PubChem CID44335992 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)N(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045896/BDB045896.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045896/BDB045896.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045896/BDB045896.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045896/BDB045896.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045896/BDB045896.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50106959 EC50 410 nM Moderate DOI: 10.1016/s0960-894x(01)00649-7
PMID: 11720854 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50106959 Ki 850 nM Moderate DOI: 10.1016/s0960-894x(01)00649-7
PMID: 11720854 		1