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BDBM579008

E3L028362
Internal ID: BDB028362
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028362/BDB028362.sdf
Basic Properties
Compound ID
E3L028362
Internal ID
BDB028362
Molecular formula
C20H16N6O2
Molecular weight
372.388000
Exact mass
372.133474
XLogP
1.7338
TPSA
133.6100
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 3820.00000000 nM
2 activity record(s) imported
InChIKey
TXHGFLGHNUJARO-UHFFFAOYSA-N
SMILES
N#Cc1ccccc1-c1c(-c2ccc3c(=O)[nH]nc(CN)c3c2)cnn1CO
Aliases
BDBM579008 (preferred) 2-[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-(hydroxymethyl)pyrazol-5-yl]benzonitrile (source_name) BDBM579008 (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:BDBM579008 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM579008 Open - 10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem CID156164763 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccccc1-c1c(-c2ccc3c(=O)[nH]nc(CN)c3c2)cnn1CO keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028362/BDB028362.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028362/BDB028362.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028362/BDB028362.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028362/BDB028362.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028362/BDB028362.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579008 IC50 3820 nM Low DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579008 IC50 3820 nM Low DOI: 10.7270/Q23F4SWQ 1