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US20250000854, Example 5

E3L035335
Internal ID: BDB035335
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB035335/BDB035335.sdf
Basic Properties
Compound ID
E3L035335
Internal ID
BDB035335
Molecular formula
C25H18ClN5O
Molecular weight
439.906000
Exact mass
439.119988
XLogP
4.7326
TPSA
100.4900
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 2.70000000 nM
2 activity record(s) imported
InChIKey
RJAGPKVDOMCORR-UHFFFAOYSA-N
SMILES
Cn1ncc(-c2ccc3c(=O)[nH]cc(CN)c3c2)c1-c1cc(Cl)c2ccccc2c1C#N
Aliases
BDBM710396 (preferred) US20250000854, Example 5 (source_name) BDBM710396 (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:BDBM710396 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM710396 Open - 10.7270/Q2H41WXW
PubChem CID172554885 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)c2ccccc2c1C#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035335/BDB035335.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035335/BDB035335.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035335/BDB035335.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035335/BDB035335.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035335/BDB035335.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM710396 IC50 27 nM High DOI: 10.7270/Q2H41WXW 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM710396 IC50 2.7 nM Very high DOI: 10.7270/Q2H41WXW 1