< Back to small molecule database

BDBM578912

E3L028270
Internal ID: BDB028270
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028270/BDB028270.sdf
Basic Properties
Compound ID
E3L028270
Internal ID
BDB028270
Molecular formula
C17H12N6O
Molecular weight
316.324000
Exact mass
316.107259
XLogP
1.7968
TPSA
124.2400
HBA / HBD
5 / 3
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 56.00000000 nM
4 activity record(s) imported
InChIKey
UXRKAGYGUWQJJD-UHFFFAOYSA-N
SMILES
N#Cc1c[nH]c2ncc(-c3ccc4c(=O)[nH]nc(CN)c4c3)cc12
Aliases
BDBM578912 (preferred) 5-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (source_name) BDBM578912 (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:BDBM578912 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM578912 Open - 10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem CID156151553 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1c[nH]c2ncc(-c3ccc4c(=O)[nH]nc(CN)c4c3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028270/BDB028270.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028270/BDB028270.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028270/BDB028270.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028270/BDB028270.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028270/BDB028270.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578912 IC50 4810 nM Low DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578912 IC50 56 nM High DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578912 IC50 56 nM High DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578912 IC50 4810 nM Low DOI: 10.7270/Q23F4SWQ 1