< Back to small molecule database

US20240368153, Example 11-4

E3L035008
Internal ID: BDB035008
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB035008/BDB035008.sdf
Basic Properties
Compound ID
E3L035008
Internal ID
BDB035008
Molecular formula
C19H17FN6
Molecular weight
348.385000
Exact mass
348.149873
XLogP
2.6378
TPSA
83.7600
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 1427.00000000 nM
3 activity record(s) imported
InChIKey
KNQYOZMHHMDGOW-UHFFFAOYSA-N
SMILES
Cn1ncc(N2CCc3cc(F)c(N)nc3C2)c1-c1ccccc1C#N
Aliases
BDBM703935 (preferred) US20240368153, Example 11-4 (source_name) BDBM703935 (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:BDBM703935 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM703935 Open - 10.7270/Q2S75MVQ
PubChem CID166460425 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ncc(N2CCc3cc(F)c(N)nc3C2)c1-c1ccccc1C#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035008/BDB035008.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035008/BDB035008.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035008/BDB035008.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035008/BDB035008.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035008/BDB035008.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703935 IC50 >300000 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703935 IC50 1427 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703935 IC50 79800 nM Low DOI: 10.7270/Q2S75MVQ 1