< Back to small molecule database

BDBM690378

E3L034504
Internal ID: BDB034504
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB034504/BDB034504.sdf
Basic Properties
Compound ID
E3L034504
Internal ID
BDB034504
Molecular formula
C20H14F4N6O2
Molecular weight
446.364000
Exact mass
446.111437
XLogP
3.2233
TPSA
98.6400
HBA / HBD
6 / 1
Rotatable bonds
2
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 87.00000000 nM
1 activity record(s) imported
InChIKey
ZPBZEDNYBHJBAI-UHFFFAOYSA-N
SMILES
CN(C(=O)c1cc2c(cn1)nc(N)c1cncn12)C1COc2cc(C(F)(F)F)c(F)cc21
Aliases
BDBM690378 (preferred) BDBM690378 (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:BDBM690378 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM690378 Open - 10.7270/Q2HH6QDS
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C(=O)c1cc2c(cn1)nc(N)c1cncn12)C1COc2cc(C(F)(F)F)c(F)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034504/BDB034504.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034504/BDB034504.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034504/BDB034504.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034504/BDB034504.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034504/BDB034504.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM690378 IC50 87 nM High DOI: 10.7270/Q2HH6QDS 1