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US20240368153, Example 11-2

E3L035006
Internal ID: BDB035006
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB035006/BDB035006.sdf
Basic Properties
Compound ID
E3L035006
Internal ID
BDB035006
Molecular formula
C19H18N4O
Molecular weight
318.380000
Exact mass
318.148061
XLogP
3.4138
TPSA
64.2700
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 73.00000000 nM
2 activity record(s) imported
InChIKey
LXCWBXOJOCUQDX-UHFFFAOYSA-N
SMILES
Nc1ccc2c(n1)CN(c1cncc(Oc3ccccc3)c1)CC2
Aliases
BDBM703933 (preferred) US20240368153, Example 11-2 (source_name) BDBM703933 (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:BDBM703933 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM703933 Open - 10.7270/Q2S75MVQ
PubChem CID166460559 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc2c(n1)CN(c1cncc(Oc3ccccc3)c1)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035006/BDB035006.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035006/BDB035006.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035006/BDB035006.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035006/BDB035006.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035006/BDB035006.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703933 IC50 73 nM High DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703933 IC50 5800 nM Low DOI: 10.7270/Q2S75MVQ 1