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BDBM578916

E3L028274
Internal ID: BDB028274
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028274/BDB028274.sdf
Basic Properties
Compound ID
E3L028274
Internal ID
BDB028274
Molecular formula
C17H12F3N5O
Molecular weight
359.311000
Exact mass
359.099395
XLogP
2.9439
TPSA
100.4500
HBA / HBD
4 / 3
Rotatable bonds
2
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 32.00000000 nM
4 activity record(s) imported
InChIKey
SPHDXOYHPFKCHP-UHFFFAOYSA-N
SMILES
NCc1n[nH]c(=O)c2ccc(-c3cnc4[nH]cc(C(F)(F)F)c4c3)cc12
Aliases
BDBM578916 (preferred) 4-(aminomethyl)-6-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2H-phthalazin-1-one (source_name) BDBM578916 (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:BDBM578916 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM578916 Open - 10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem CID156159794 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCc1n[nH]c(=O)c2ccc(-c3cnc4[nH]cc(C(F)(F)F)c4c3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028274/BDB028274.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028274/BDB028274.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028274/BDB028274.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028274/BDB028274.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028274/BDB028274.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578916 IC50 1520 nM Low DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578916 IC50 32 nM High DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578916 IC50 1520 nM Low DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578916 IC50 32 nM High DOI: 10.7270/Q2V128N9 1