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BDBM50637328

E3L064670
Internal ID: BDB064670
Activity data available Local docking-ready structure
Dock with Q15369
Structure
/e3_file/ligand_db/generated/BDB064670/BDB064670.sdf
Basic Properties
Compound ID
E3L064670
Internal ID
BDB064670
Molecular formula
C23H21NO8
Molecular weight
439.420000
Exact mass
439.126717
XLogP
1.7366
TPSA
122.6000
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 2290.00000000 nM
1 activity record(s) imported
InChIKey
UYFWMFUZOVXVQT-IJKAKZEKSA-N
SMILES
COc1cccc(/C=C2\Oc3cc(OCC(=O)N4CC(O)C[C@H]4C(=O)O)ccc3C2=O)c1
Aliases
BDBM50637328 (preferred) (2S)-4-hydroxy-1-(2-(((Z)-2-(3-methoxybenzylidene)-3-oxo-2,3-dihydrobenzofuran-6-yl)oxy)acetyl)pyrrolidine-2-carboxylic acid (source_name) BDBM50637328 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q15369 ELOC;TCEB1
Elongin-C		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50637328 medium
; target=Elongin-C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50637328 Open - 10.7270/Q21G0RV2 PMID: 38199162
PubChem CID16404420 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(/C=C2\Oc3cc(OCC(=O)N4CC(O)C[C@H]4C(=O)O)ccc3C2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064670/BDB064670.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064670/BDB064670.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064670/BDB064670.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064670/BDB064670.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064670/BDB064670.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50637328 IC50 2290 nM Low DOI: 10.7270/Q21G0RV2
PMID: 38199162 		1