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US20240368153, Example 15-1

E3L035027
Internal ID: BDB035027
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB035027/BDB035027.sdf
Basic Properties
Compound ID
E3L035027
Internal ID
BDB035027
Molecular formula
C19H20N4O
Molecular weight
320.396000
Exact mass
320.163711
XLogP
3.1918
TPSA
72.9400
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 4
Activity summary
Kd unknown 66.00000000 nM
4 activity record(s) imported
InChIKey
VISXTHYKJVPMPV-UHFFFAOYSA-N
SMILES
Cc1cc2c(cc(CNC(=O)c3ccccc3)n2C2CC2)nc1N
Aliases
BDBM703954 (preferred) US20240368153, Example 15-1 (source_name) BDBM703954 (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:BDBM703954 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM703954 Open - 10.7270/Q2S75MVQ
PubChem CID166460552 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2c(cc(CNC(=O)c3ccccc3)n2C2CC2)nc1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035027/BDB035027.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035027/BDB035027.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035027/BDB035027.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035027/BDB035027.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035027/BDB035027.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703954 IC50 362 nM Moderate DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703954 IC50 44900 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703954 IC50 >300000 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703954 Kd 66 nM High DOI: 10.7270/Q2S75MVQ 1