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BDBM578977

E3L028331
Internal ID: BDB028331
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028331/BDB028331.sdf
Basic Properties
Compound ID
E3L028331
Internal ID
BDB028331
Molecular formula
C19H19N5O2
Molecular weight
349.394000
Exact mass
349.153875
XLogP
2.4837
TPSA
98.3000
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 561.00000000 nM
2 activity record(s) imported
InChIKey
SKCNLDVLMJSVSX-UHFFFAOYSA-N
SMILES
CC(C)Oc1ccn2ncc(-c3ccc4c(=O)[nH]nc(CN)c4c3)c2c1
Aliases
BDBM578977 (preferred) 4-(aminomethyl)-6-(5-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)-2H-phthalazin-1-one (source_name) BDBM578977 (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:BDBM578977 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM578977 Open - 10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem CID156151556 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Oc1ccn2ncc(-c3ccc4c(=O)[nH]nc(CN)c4c3)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028331/BDB028331.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028331/BDB028331.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028331/BDB028331.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028331/BDB028331.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028331/BDB028331.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578977 IC50 561 nM Moderate DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578977 IC50 561 nM Moderate DOI: 10.7270/Q2V128N9 1