< Back to small molecule database

US20250000854, Example 4

E3L035334
Internal ID: BDB035334
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB035334/BDB035334.sdf
Basic Properties
Compound ID
E3L035334
Internal ID
BDB035334
Molecular formula
C26H21N5O
Molecular weight
419.488000
Exact mass
419.174610
XLogP
4.3876
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
AKIXNJFKWKNNMK-UHFFFAOYSA-N
SMILES
Cc1cc(-c2c(-c3ccc4c(=O)[nH]cc(CN)c4c3)cnn2C)c(C#N)c2ccccc12
Aliases
BDBM710395 (preferred) US20250000854, Example 4 (source_name) BDBM710395 (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:BDBM710395 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM710395 Open - 10.7270/Q2H41WXW
PubChem CID172554887 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2c(-c3ccc4c(=O)[nH]cc(CN)c4c3)cnn2C)c(C#N)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035334/BDB035334.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035334/BDB035334.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035334/BDB035334.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035334/BDB035334.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035334/BDB035334.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM710395 IC50 2.7 nM Very high DOI: 10.7270/Q2H41WXW 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM710395 IC50 29 nM High DOI: 10.7270/Q2H41WXW 1