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BDBM50266679

E3L050386
Internal ID: BDB050386
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB050386/BDB050386.sdf
Basic Properties
Compound ID
E3L050386
Internal ID
BDB050386
Molecular formula
C15H18N4O4
Molecular weight
318.333000
Exact mass
318.132805
XLogP
-0.5175
TPSA
151.3000
HBA / HBD
4 / 5
Rotatable bonds
7
Heavy atoms / rings
23 / 2
Activity summary
IC50 unknown 18400.00000000 nM
1 activity record(s) imported
InChIKey
GRQCSEWEPIHLBI-JQWIXIFHSA-N
SMILES
NC(=O)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O
Aliases
BDBM50266679 (preferred) (2S)-4-amino-2-[[(2S)-2-azaniumyl-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoate (source_name) BDBM50266679 (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:BDBM50266679 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50266679 Open - 10.1016/j.ejmech.2008.01.032 PMID: 18329752
PubChem CID7020169 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050386/BDB050386.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050386/BDB050386.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050386/BDB050386.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050386/BDB050386.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050386/BDB050386.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50266679 IC50 18400 nM Low DOI: 10.1016/j.ejmech.2008.01.032
PMID: 18329752 		1