< Back to small molecule database

BDBM50238546

E3L049401
Internal ID: BDB049401
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB049401/BDB049401.sdf
Basic Properties
Compound ID
E3L049401
Internal ID
BDB049401
Molecular formula
C17H14ClN3O3S
Molecular weight
375.837000
Exact mass
375.044440
XLogP
3.7337
TPSA
84.0800
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 500.00000000 nM
1 activity record(s) imported
InChIKey
KBGPMARXCYWDPO-UHFFFAOYSA-N
SMILES
COC(=O)c1ccccc1NC(=O)CSc1nc2cc(Cl)ccc2[nH]1
Aliases
BDBM50238546 (preferred) methyl 2-{2-[(5-chloro-1H-1,3-benzodiazol-2-yl)sulfanyl]acetamido}benzoate (source_name) BDBM50238546 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q9BQA1 WDR77;MEP50;WD45;HKMT1069;Nbla10071
Methylosome protein WDR77		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50238546 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50238546 Open - 10.1021/acs.jmedchem.7b00587 PMID: 28650658
PubChem CID7994969 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccccc1NC(=O)CSc1nc2cc(Cl)ccc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049401/BDB049401.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049401/BDB049401.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049401/BDB049401.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049401/BDB049401.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049401/BDB049401.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50238546 IC50 500 nM Moderate DOI: 10.1021/acs.jmedchem.7b00587
PMID: 28650658 		1