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BDBM690377

E3L034503
Internal ID: BDB034503
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB034503/BDB034503.sdf
Basic Properties
Compound ID
E3L034503
Internal ID
BDB034503
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 70.00000000 nM
1 activity record(s) imported
InChIKey
CHAUQELWCGWVSL-UHFFFAOYSA-N
SMILES
CN(C(=O)c1cc2c(cn1)nc(N)c1cncn12)C1COc2c1ccc(C(F)(F)F)c2F
Aliases
BDBM690377 (preferred) BDBM690377 (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:BDBM690377 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM690377 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)C1COc2c1ccc(C(F)(F)F)c2F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034503/BDB034503.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034503/BDB034503.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034503/BDB034503.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034503/BDB034503.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034503/BDB034503.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM690377 IC50 70 nM High DOI: 10.7270/Q2HH6QDS 1