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BDBM100263

E3L004395
Internal ID: BDB004395
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB004395/BDB004395.sdf
Basic Properties
Compound ID
E3L004395
Internal ID
BDB004395
Molecular formula
C26H22ClFN6O2
Molecular weight
504.953000
Exact mass
504.147680
XLogP
4.6878
TPSA
122.6100
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 < 1.00000000 nM
2 activity record(s) imported
InChIKey
FZDBDHNJIZVGMP-UHFFFAOYSA-N
SMILES
C=Cc1cc(-c2cnn(C)c2-c2c(F)c(Cl)cc(OC3(C)CC3)c2C#N)cc2c(CN)n[nH]c(=O)c12
Aliases
BDBM100263 (preferred) 2-(4-(4-(aminomethyl)-1-oxo-8-vinyl-1,2-dihydrophthalazin-6-yl)-1-methyl-1H-pyrazol-5-yl)-4-chloro-3-fluoro-6-(1-methylcyclopropoxy)benzonitrile (source_name) BDBM100263 (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:BDBM100263 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM100263 Open - 10.7270/Q2JD52MH
PubChem CID170710959 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=Cc1cc(-c2cnn(C)c2-c2c(F)c(Cl)cc(OC3(C)CC3)c2C#N)cc2c(CN)n[nH]c(=O)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004395/BDB004395.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004395/BDB004395.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004395/BDB004395.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004395/BDB004395.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004395/BDB004395.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM100263 IC50 <5.5 nM Very high DOI: 10.7270/Q2JD52MH 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM100263 IC50 <1 nM Very high DOI: 10.7270/Q2JD52MH 1