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US20250000854, Example 2

E3L035332
Internal ID: BDB035332
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB035332/BDB035332.sdf
Basic Properties
Compound ID
E3L035332
Internal ID
BDB035332
Molecular formula
C24H20ClN5O2
Molecular weight
445.910000
Exact mass
445.130553
XLogP
4.1206
TPSA
109.7200
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 3.30000000 nM
2 activity record(s) imported
InChIKey
HXLLAPRVLAQZRW-UHFFFAOYSA-N
SMILES
Cn1ncc(-c2ccc3c(=O)[nH]cc(CN)c3c2)c1-c1cc(Cl)cc(OC2CC2)c1C#N
Aliases
BDBM710393 (preferred) US20250000854, Example 2 (source_name) BDBM710393 (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:BDBM710393 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM710393 Open - 10.7270/Q2H41WXW
PubChem CID172554896 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ncc(-c2ccc3c(=O)[nH]cc(CN)c3c2)c1-c1cc(Cl)cc(OC2CC2)c1C#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035332/BDB035332.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035332/BDB035332.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035332/BDB035332.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035332/BDB035332.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035332/BDB035332.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM710393 IC50 3.3 nM Very high DOI: 10.7270/Q2H41WXW 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM710393 IC50 77 nM High DOI: 10.7270/Q2H41WXW 1