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BDBM578875

E3L028233
Internal ID: BDB028233
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028233/BDB028233.sdf
Basic Properties
Compound ID
E3L028233
Internal ID
BDB028233
Molecular formula
C21H15N5O2
Molecular weight
369.384000
Exact mass
369.122575
XLogP
3.1078
TPSA
117.6800
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 10.00000000 nM
4 activity record(s) imported
InChIKey
YYGILNDKFKLGDU-UHFFFAOYSA-N
SMILES
N#Cc1cccc(Oc2cncc(-c3ccc4c(=O)[nH]nc(CN)c4c3)c2)c1
Aliases
BDBM578875 (preferred) 3-[[5-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-3-pyridinyl]oxy]benzonitrile (source_name) BDBM578875 (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:BDBM578875 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM578875 Open - 10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem CID156151700 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cccc(Oc2cncc(-c3ccc4c(=O)[nH]nc(CN)c4c3)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028233/BDB028233.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028233/BDB028233.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028233/BDB028233.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028233/BDB028233.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028233/BDB028233.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578875 IC50 624 nM Moderate DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578875 IC50 624 nM Moderate DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578875 IC50 10 nM Very high DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578875 IC50 10 nM Very high DOI: 10.7270/Q2V128N9 1