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BDBM579012

E3L028366
Internal ID: BDB028366
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028366/BDB028366.sdf
Basic Properties
Compound ID
E3L028366
Internal ID
BDB028366
Molecular formula
C23H20N6O2
Molecular weight
412.453000
Exact mass
412.164774
XLogP
2.6460
TPSA
122.6100
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 653.00000000 nM
2 activity record(s) imported
InChIKey
CXYJWMIWNHJHDW-UHFFFAOYSA-N
SMILES
Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1ccc2c(c1C#N)CCCO2
Aliases
BDBM579012 (preferred) 6-[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-3,4-dihydro-2H-chromene-5-carbonitrile (source_name) BDBM579012 (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:BDBM579012 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM579012 Open - 10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem CID156151116 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1ccc2c(c1C#N)CCCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028366/BDB028366.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028366/BDB028366.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028366/BDB028366.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028366/BDB028366.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028366/BDB028366.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579012 IC50 653 nM Moderate DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579012 IC50 653 nM Moderate DOI: 10.7270/Q23F4SWQ 1