< Back to small molecule database

BDBM79847

E3L003580
Internal ID: BDB003580
Activity data available Local docking-ready structure
Dock with P19474
Structure
/e3_file/ligand_db/generated/BDB003580/BDB003580.sdf
Basic Properties
Compound ID
E3L003580
Internal ID
BDB003580
Molecular formula
C22H28N2O4S
Molecular weight
416.543000
Exact mass
416.176978
XLogP
3.8130
TPSA
76.5700
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
29 / 3
Activity summary
Kd unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
YWTVLNMUORWBGP-UHFFFAOYSA-N
SMILES
COc1cnccc1-c1ccc(C(=O)N(C)CC2CCCCC2)c(S(C)(=O)=O)c1
Aliases
BDBM79847 (preferred) N-(cyclohexylmethyl)-4-(3-methoxy-4-pyridinyl)-N-methyl-2-methylsulfonylbenzamide (source_name) BDBM79847 (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:BDBM79847 medium
; target=E3 ubiquitin-protein ligase TRIM21
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79847 Open - 10.7270/Q2VT1XX9
PubChem CID178289571 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnccc1-c1ccc(C(=O)N(C)CC2CCCCC2)c(S(C)(=O)=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003580/BDB003580.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003580/BDB003580.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003580/BDB003580.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003580/BDB003580.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003580/BDB003580.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase TRIM21
P19474
E3 ligase component 		BindingDB:BDBM79847 Kd 5500 nM Low DOI: 10.7270/Q2VT1XX9 1