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US20240368153, Example 15-6

E3L035032
Internal ID: BDB035032
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB035032/BDB035032.sdf
Basic Properties
Compound ID
E3L035032
Internal ID
BDB035032
Molecular formula
C17H15N5O
Molecular weight
305.341000
Exact mass
305.127660
XLogP
2.2552
TPSA
107.5900
HBA / HBD
4 / 3
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 2642.00000000 nM
3 activity record(s) imported
InChIKey
QUVGHZVWWAPAJQ-UHFFFAOYSA-N
SMILES
Cc1cc2[nH]c(CNC(=O)c3ccccc3)c(C#N)c2nc1N
Aliases
BDBM703959 (preferred) US20240368153, Example 15-6 (source_name) BDBM703959 (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:BDBM703959 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM703959 Open - 10.7270/Q2S75MVQ
PubChem CID166460522 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2[nH]c(CNC(=O)c3ccccc3)c(C#N)c2nc1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035032/BDB035032.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035032/BDB035032.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035032/BDB035032.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035032/BDB035032.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035032/BDB035032.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703959 IC50 >300000 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703959 IC50 76700 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703959 IC50 2642 nM Low DOI: 10.7270/Q2S75MVQ 1