< Back to small molecule database

BDBM579083

E3L028435
Internal ID: BDB028435
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028435/BDB028435.sdf
Basic Properties
Compound ID
E3L028435
Internal ID
BDB028435
Molecular formula
C29H28N8O3
Molecular weight
536.596000
Exact mass
536.228437
XLogP
4.2875
TPSA
143.5100
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 730.00000000 nM
2 activity record(s) imported
InChIKey
OGQJMWXEIJCYHA-UHFFFAOYSA-N
SMILES
Cn1cc(-c2ccc(C#N)c(-c3c(-c4ccc5c(=O)[nH]nc(CNC(=O)OC(C)(C)C)c5c4)cnn3C)c2)cn1
Aliases
BDBM579083 (preferred) tert-butyl N-[[7-[5-[2-cyano-5-(1-methylpyrazol-4-yl)phenyl]-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate (source_name) BDBM579083 (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:BDBM579083 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM579083 Open - 10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem CID156151506 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2ccc(C#N)c(-c3c(-c4ccc5c(=O)[nH]nc(CNC(=O)OC(C)(C)C)c5c4)cnn3C)c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028435/BDB028435.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028435/BDB028435.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028435/BDB028435.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028435/BDB028435.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028435/BDB028435.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579083 IC50 730 nM Moderate DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579083 IC50 730 nM Moderate DOI: 10.7270/Q2V128N9 1