< Back to small molecule database

US20240368153, Example 14-7

E3L035026
Internal ID: BDB035026
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB035026/BDB035026.sdf
Basic Properties
Compound ID
E3L035026
Internal ID
BDB035026
Molecular formula
C18H16N4O
Molecular weight
304.353000
Exact mass
304.132411
XLogP
2.8167
TPSA
76.7000
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
Kd unknown 2.00000000 nM
5 activity record(s) imported
InChIKey
LLIVSJBAWSHGHR-UHFFFAOYSA-N
SMILES
Cc1cc2[nH]c(Cn3ccc4ccccc4c3=O)cc2nc1N
Aliases
BDBM703953 (preferred) US20240368153, Example 14-7 (source_name) BDBM703953 (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:BDBM703953 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM703953 Open - 10.7270/Q2S75MVQ
PubChem CID166460405 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2[nH]c(Cn3ccc4ccccc4c3=O)cc2nc1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035026/BDB035026.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035026/BDB035026.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035026/BDB035026.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035026/BDB035026.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035026/BDB035026.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703953 IC50 8 nM Very high DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703953 IC50 36700 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703953 IC50 474 nM Moderate DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703953 Kd 2 nM Very high DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703953 Kd 6 nM Very high DOI: 10.7270/Q2S75MVQ 1