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BDBM50238603

E3L049421
Internal ID: BDB049421
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB049421/BDB049421.sdf
Basic Properties
Compound ID
E3L049421
Internal ID
BDB049421
Molecular formula
C17H16N4O4S
Molecular weight
372.406000
Exact mass
372.089226
XLogP
2.4839
TPSA
106.2000
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 2400.00000000 nM
1 activity record(s) imported
InChIKey
QXAZFVUQHLLBDX-UHFFFAOYSA-N
SMILES
COC(=O)c1ccncc1NC(=O)CSc1nc2cc(OC)ccc2[nH]1
Aliases
BDBM50238603 (preferred) methyl 3-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]pyridine-4-carboxylate (source_name) BDBM50238603 (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:BDBM50238603 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50238603 Open - 10.1021/acs.jmedchem.7b00587 PMID: 28650658
PubChem CID137659928 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccncc1NC(=O)CSc1nc2cc(OC)ccc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049421/BDB049421.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049421/BDB049421.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049421/BDB049421.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049421/BDB049421.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049421/BDB049421.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50238603 IC50 2400 nM Low DOI: 10.1021/acs.jmedchem.7b00587
PMID: 28650658 		1