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BDBM578828

E3L028186
Internal ID: BDB028186
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028186/BDB028186.sdf
Basic Properties
Compound ID
E3L028186
Internal ID
BDB028186
Molecular formula
C17H15N5O
Molecular weight
305.341000
Exact mass
305.127660
XLogP
1.9355
TPSA
89.5900
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 0.00000000 nM
4 activity record(s) imported
InChIKey
CEXMVJXOPNFLFT-UHFFFAOYSA-N
SMILES
Cn1cc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c2cccnc21
Aliases
BDBM578828 (preferred) 4-(aminomethyl)-6-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-2H-phthalazin-1-one (source_name) BDBM578828 (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:BDBM578828 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM578828 Open - 10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem CID156151382 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c2cccnc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028186/BDB028186.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028186/BDB028186.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028186/BDB028186.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028186/BDB028186.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028186/BDB028186.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578828 IC50 0 nM Very high DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578828 IC50 10000 nM Low DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578828 IC50 0 nM Very high DOI: 10.7270/Q23F4SWQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM578828 IC50 10000 nM Low DOI: 10.7270/Q23F4SWQ 1