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BDBM578963

E3L028319
Internal ID: BDB028319
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028319/BDB028319.sdf
Basic Properties
Compound ID
E3L028319
Internal ID
BDB028319
Molecular formula
C21H14FN5O
Molecular weight
371.375000
Exact mass
371.118238
XLogP
3.1216
TPSA
108.4500
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 23.00000000 nM
4 activity record(s) imported
InChIKey
ZFLIVOKXNUFISY-UHFFFAOYSA-N
SMILES
N#Cc1cc(F)ccc1-c1cncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1
Aliases
BDBM578963 (preferred) 2-[5-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-3-pyridinyl]-5-fluorobenzonitrile (source_name) BDBM578963 (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:BDBM578963 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM578963 Open - 10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem CID156151831 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cc(F)ccc1-c1cncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028319/BDB028319.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028319/BDB028319.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028319/BDB028319.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028319/BDB028319.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028319/BDB028319.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578963 IC50 691 nM Moderate DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578963 IC50 23 nM High DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578963 IC50 691 nM Moderate DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578963 IC50 23 nM High DOI: 10.7270/Q23F4SWQ 1