< Back to small molecule database

BDBM578800

E3L028158
Internal ID: BDB028158
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028158/BDB028158.sdf
Basic Properties
Compound ID
E3L028158
Internal ID
BDB028158
Molecular formula
C16H13N5O
Molecular weight
291.314000
Exact mass
291.112010
XLogP
1.6965
TPSA
89.0700
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 13.00000000 nM
4 activity record(s) imported
InChIKey
SCRBLAPFVMZPDJ-UHFFFAOYSA-N
SMILES
NCc1n[nH]c(=O)c2ccc(-c3cnn4ccccc34)cc12
Aliases
BDBM578800 (preferred) 4-(aminomethyl)-6-pyrazolo[1,5-a]pyridin-3-yl-2H-phthalazin-1-one (source_name) BDBM578800 (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:BDBM578800 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM578800 Open - 10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem CID156151444 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCc1n[nH]c(=O)c2ccc(-c3cnn4ccccc34)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028158/BDB028158.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028158/BDB028158.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028158/BDB028158.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028158/BDB028158.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028158/BDB028158.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578800 IC50 186 nM Moderate DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578800 IC50 186 nM Moderate DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578800 IC50 13 nM High DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578800 IC50 13 nM High DOI: 10.7270/Q2V128N9 1