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US20240368153, Example 5-1

E3L034990
Internal ID: BDB034990
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB034990/BDB034990.sdf
Basic Properties
Compound ID
E3L034990
Internal ID
BDB034990
Molecular formula
C10H12N4
Molecular weight
188.234000
Exact mass
188.106196
XLogP
1.5621
TPSA
63.8300
HBA / HBD
4 / 2
Rotatable bonds
1
Heavy atoms / rings
14 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
YQJHARXNCXOSEB-UHFFFAOYSA-N
SMILES
CNc1ccc2nc(N)cc(C)c2n1
Aliases
BDBM703917 (preferred) US20240368153, Example 5-1 (source_name) BDBM703917 (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:BDBM703917 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM703917 Open - 10.7270/Q2S75MVQ
PubChem CID172487108 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1ccc2nc(N)cc(C)c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034990/BDB034990.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034990/BDB034990.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034990/BDB034990.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034990/BDB034990.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034990/BDB034990.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703917 IC50 100000 nM Low DOI: 10.7270/Q2S75MVQ 1