< Back to small molecule database

Desmethyl-E7820

E3L031671
Internal ID: BDB031671
Activity data available Local docking-ready structure
Dock with Q66K64
Structure
/e3_file/ligand_db/generated/BDB031671/BDB031671.sdf
Basic Properties
Compound ID
E3L031671
Internal ID
BDB031671
Molecular formula
C16H10N4O2S
Molecular weight
322.349000
Exact mass
322.052447
XLogP
2.7121
TPSA
109.5400
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
WRDMHPSIVRXFTD-UHFFFAOYSA-N
SMILES
N#Cc1cccc(S(=O)(=O)Nc2cccc3c(C#N)c[nH]c23)c1
Aliases
BDBM633547 (preferred) Desmethyl-E7820 (source_name) BDBM633547 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q66K64 DCAF15;C19orf72
DDB1- and CUL4-associated factor 15		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM633547 medium
; target=DDB1- and CUL4-associated factor 15
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM633547 Open - 10.7270/Q2MW2N8C
PubChem CID10591911 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cccc(S(=O)(=O)Nc2cccc3c(C#N)c[nH]c23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031671/BDB031671.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031671/BDB031671.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031671/BDB031671.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031671/BDB031671.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031671/BDB031671.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DDB1- and CUL4-associated factor 15
Q66K64
E3 ligase component 		BindingDB:BDBM633547 EC50 >10000 nM Low DOI: 10.7270/Q2MW2N8C 2 source records