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BDBM79828

E3L003566
Internal ID: BDB003566
Activity data available Local docking-ready structure
Dock with P19474
Structure
/e3_file/ligand_db/generated/BDB003566/BDB003566.sdf
Basic Properties
Compound ID
E3L003566
Internal ID
BDB003566
Molecular formula
C21H22N2O4S
Molecular weight
398.484000
Exact mass
398.130028
XLogP
3.3660
TPSA
79.4700
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
Kd unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
AHJDOXSABIIXGG-UHFFFAOYSA-N
SMILES
COc1ccccc1-c1ccc(C(=O)N(C)Cc2cc[nH]c2)c(S(C)(=O)=O)c1
Aliases
BDBM79828 (preferred) 4-(2-methoxyphenyl)-N-methyl-2-methylsulfonyl-N-(1H-pyrrol-3-ylmethyl)benzamide (source_name) BDBM79828 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P19474 TRIM21;RNF81;RO52;SSA1
E3 ubiquitin-protein ligase TRIM21		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM79828 medium
; target=E3 ubiquitin-protein ligase TRIM21
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79828 Open - 10.7270/Q2VT1XX9
PubChem CID178289555 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1-c1ccc(C(=O)N(C)Cc2cc[nH]c2)c(S(C)(=O)=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003566/BDB003566.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003566/BDB003566.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003566/BDB003566.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003566/BDB003566.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003566/BDB003566.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase TRIM21
P19474
E3 ligase component 		BindingDB:BDBM79828 Kd 55 nM High DOI: 10.7270/Q2VT1XX9 1