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US20240368153, Example 2-10

E3L034965
Internal ID: BDB034965
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB034965/BDB034965.sdf
Basic Properties
Compound ID
E3L034965
Internal ID
BDB034965
Molecular formula
C13H12N4S
Molecular weight
256.334000
Exact mass
256.078267
XLogP
2.5677
TPSA
64.6900
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 2135.00000000 nM
1 activity record(s) imported
InChIKey
IAGLJYUONMXPAE-UHFFFAOYSA-N
SMILES
Cc1cc(N)nc2cc(Cc3cscn3)cnc12
Aliases
BDBM703892 (preferred) US20240368153, Example 2-10 (source_name) BDBM703892 (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:BDBM703892 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM703892 Open - 10.7270/Q2S75MVQ
PubChem CID172487092 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N)nc2cc(Cc3cscn3)cnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034965/BDB034965.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034965/BDB034965.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034965/BDB034965.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034965/BDB034965.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034965/BDB034965.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703892 IC50 2135 nM Low DOI: 10.7270/Q2S75MVQ 1