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BDBM579087

E3L028439
Internal ID: BDB028439
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028439/BDB028439.sdf
Basic Properties
Compound ID
E3L028439
Internal ID
BDB028439
Molecular formula
C29H30N6O4
Molecular weight
526.597000
Exact mass
526.232853
XLogP
4.3909
TPSA
134.9200
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 3860.00000000 nM
2 activity record(s) imported
InChIKey
GIWNYOPQKDAYQJ-UHFFFAOYSA-N
SMILES
Cn1ncc(-c2ccc3c(=O)[nH]nc(CNC(=O)OC(C)(C)C)c3c2)c1-c1cc(C2CCOC2)ccc1C#N
Aliases
BDBM579087 (preferred) tert-butyl N-[[7-[5-[2-cyano-5-(oxolan-3-yl)phenyl]-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate (source_name) BDBM579087 (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:BDBM579087 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM579087 Open - 10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem CID156159797 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ncc(-c2ccc3c(=O)[nH]nc(CNC(=O)OC(C)(C)C)c3c2)c1-c1cc(C2CCOC2)ccc1C#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028439/BDB028439.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028439/BDB028439.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028439/BDB028439.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028439/BDB028439.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028439/BDB028439.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579087 IC50 3860 nM Low DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579087 IC50 3860 nM Low DOI: 10.7270/Q2V128N9 1