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BDBM50469392

E3L057450
Internal ID: BDB057450
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057450/BDB057450.sdf
Basic Properties
Compound ID
E3L057450
Internal ID
BDB057450
Molecular formula
C30H29N5O2
Molecular weight
491.595000
Exact mass
491.232125
XLogP
5.4127
TPSA
89.6000
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
37 / 6
Activity summary
EC50 unknown 177.00000000 nM
1 activity record(s) imported
InChIKey
WYGJUFNQDNBQMH-XHPQRKPJSA-N
SMILES
CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCc1ccccc1/C2=C(\C)c1noc(=O)[nH]1
Aliases
BDBM50469392 (preferred) BDBM50469392 (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:BDBM50469392 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50469392 Open - 10.1021/acs.jmedchem.8b01200 PMID: 30351933
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCc1ccccc1/C2=C(\C)c1noc(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057450/BDB057450.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057450/BDB057450.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057450/BDB057450.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057450/BDB057450.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057450/BDB057450.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50469392 EC50 177 nM Moderate DOI: 10.1021/acs.jmedchem.8b01200
PMID: 30351933 		1