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BDBM578809

E3L028167
Internal ID: BDB028167
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028167/BDB028167.sdf
Basic Properties
Compound ID
E3L028167
Internal ID
BDB028167
Molecular formula
C19H19N5O
Molecular weight
333.395000
Exact mass
333.158960
XLogP
3.0485
TPSA
100.4500
HBA / HBD
4 / 3
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 3.40000000 nM
4 activity record(s) imported
InChIKey
ZSIWDWYYAHAGDI-UHFFFAOYSA-N
SMILES
CC(C)c1c[nH]c2ncc(-c3ccc4c(=O)[nH]nc(CN)c4c3)cc12
Aliases
BDBM578809 (preferred) 4-(aminomethyl)-6-(3-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2H-phthalazin-1-one (source_name) BDBM578809 (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:BDBM578809 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM578809 Open - 10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem CID156151596 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1c[nH]c2ncc(-c3ccc4c(=O)[nH]nc(CN)c4c3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028167/BDB028167.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028167/BDB028167.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028167/BDB028167.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028167/BDB028167.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028167/BDB028167.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578809 IC50 3.4 nM Very high DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578809 IC50 3.4 nM Very high DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578809 IC50 80 nM High DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578809 IC50 80 nM High DOI: 10.7270/Q2V128N9 1