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US20240368153, Example 11-1

E3L035005
Internal ID: BDB035005
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB035005/BDB035005.sdf
Basic Properties
Compound ID
E3L035005
Internal ID
BDB035005
Molecular formula
C13H14N4
Molecular weight
226.283000
Exact mass
226.121846
XLogP
1.6215
TPSA
55.0400
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
17 / 3
Activity summary
IC50 unknown 3676.00000000 nM
1 activity record(s) imported
InChIKey
ILYLOROMTHLRFK-UHFFFAOYSA-N
SMILES
Nc1ccc2c(n1)CN(c1cccnc1)CC2
Aliases
BDBM703932 (preferred) US20240368153, Example 11-1 (source_name) BDBM703932 (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:BDBM703932 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM703932 Open - 10.7270/Q2S75MVQ
PubChem CID166460441 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc2c(n1)CN(c1cccnc1)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035005/BDB035005.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035005/BDB035005.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035005/BDB035005.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035005/BDB035005.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035005/BDB035005.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703932 IC50 3676 nM Low DOI: 10.7270/Q2S75MVQ 1