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BDBM50238551

E3L049406
Internal ID: BDB049406
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB049406/BDB049406.sdf
Basic Properties
Compound ID
E3L049406
Internal ID
BDB049406
Molecular formula
C16H14N4O3S
Molecular weight
342.380000
Exact mass
342.078661
XLogP
2.4753
TPSA
96.9700
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 87000.00000000 nM
1 activity record(s) imported
InChIKey
BLPSCUWRENUZDB-UHFFFAOYSA-N
SMILES
COC(=O)c1ccccc1NC(=O)CSc1nc2ccncc2[nH]1
Aliases
BDBM50238551 (preferred) methyl 2-[[2-(3H-imidazo[4,5-c]pyridin-2-ylsulfanyl)acetyl]amino]benzoate (source_name) BDBM50238551 (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:BDBM50238551 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50238551 Open - 10.1021/acs.jmedchem.7b00587 PMID: 28650658
PubChem CID137652133 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccccc1NC(=O)CSc1nc2ccncc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049406/BDB049406.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049406/BDB049406.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049406/BDB049406.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049406/BDB049406.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049406/BDB049406.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50238551 IC50 87000 nM Low DOI: 10.1021/acs.jmedchem.7b00587
PMID: 28650658 		1