< Back to small molecule database

BDBM578922

E3L028280
Internal ID: BDB028280
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028280/BDB028280.sdf
Basic Properties
Compound ID
E3L028280
Internal ID
BDB028280
Molecular formula
C18H17N5O2
Molecular weight
335.367000
Exact mass
335.138225
XLogP
2.0715
TPSA
109.6800
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 0.60000000 nM
4 activity record(s) imported
InChIKey
KRXTWDTXDMKVPR-UHFFFAOYSA-N
SMILES
COCc1c[nH]c2ncc(-c3ccc4c(=O)[nH]nc(CN)c4c3)cc12
Aliases
BDBM578922 (preferred) 4-(aminomethyl)-6-[3-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2H-phthalazin-1-one (source_name) BDBM578922 (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:BDBM578922 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM578922 Open - 10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem CID156159641 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCc1c[nH]c2ncc(-c3ccc4c(=O)[nH]nc(CN)c4c3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028280/BDB028280.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028280/BDB028280.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028280/BDB028280.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028280/BDB028280.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028280/BDB028280.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578922 IC50 329 nM Moderate DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578922 IC50 0.6 nM Very high DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578922 IC50 0.6 nM Very high DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578922 IC50 329 nM Moderate DOI: 10.7270/Q23F4SWQ 1