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BDBM79799

E3L003548
Internal ID: BDB003548
Activity data available Local docking-ready structure
Dock with P19474
Structure
/e3_file/ligand_db/generated/BDB003548/BDB003548.sdf
Basic Properties
Compound ID
E3L003548
Internal ID
BDB003548
Molecular formula
C21H22N2O3S2
Molecular weight
414.552000
Exact mass
414.107185
XLogP
4.0793
TPSA
70.2400
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
AGMADNWRVFXHQU-UHFFFAOYSA-N
SMILES
CSc1ccccc1-c1ccc(C(=O)N(C)Cc2cc[nH]c2)c(S(C)(=O)=O)c1
Aliases
BDBM79799 (preferred) N-methyl-4-(2-methylsulfanylphenyl)-2-methylsulfonyl-N-(1H-pyrrol-3-ylmethyl)benzamide (source_name) BDBM79799 (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:BDBM79799 medium
; target=E3 ubiquitin-protein ligase TRIM21
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79799 Open - 10.7270/Q2VT1XX9
PubChem CID178289536 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSc1ccccc1-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/BDB003548/BDB003548.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003548/BDB003548.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003548/BDB003548.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003548/BDB003548.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003548/BDB003548.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase TRIM21
P19474
E3 ligase component 		BindingDB:BDBM79799 Kd 55 nM High DOI: 10.7270/Q2VT1XX9 1