< Back to small molecule database

Nodulisporin A

E3L062999
Internal ID: BDB062999
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB062999/BDB062999.sdf
Basic Properties
Compound ID
E3L062999
Internal ID
BDB062999
Molecular formula
C22H18O4
Molecular weight
346.382000
Exact mass
346.120509
XLogP
5.0884
TPSA
58.9200
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
Ki unknown 6600.00000000 nM
1 activity record(s) imported
InChIKey
ZEAFEAWABQVDLG-UHFFFAOYSA-N
SMILES
COc1cccc2ccc(-c3ccc(O)c4c(OC)cccc34)c(O)c12
Aliases
BDBM50607786 (preferred) Nodulisporin A (source_name) BDBM50607786 (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:BDBM50607786 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50607786 Open - 10.7270/Q2G44VDK PMID: 36475432
PubChem CID16080323 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc2ccc(-c3ccc(O)c4c(OC)cccc34)c(O)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062999/BDB062999.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062999/BDB062999.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062999/BDB062999.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062999/BDB062999.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062999/BDB062999.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50607786 Ki 6600 nM Low DOI: 10.7270/Q2G44VDK
PMID: 36475432 		1