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US20240368153, Example 5-3

E3L034991
Internal ID: BDB034991
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB034991/BDB034991.sdf
Basic Properties
Compound ID
E3L034991
Internal ID
BDB034991
Molecular formula
C13H16N4
Molecular weight
228.299000
Exact mass
228.137497
XLogP
2.4848
TPSA
63.8300
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
17 / 3
Activity summary
IC50 unknown 87914.00000000 nM
1 activity record(s) imported
InChIKey
MEJQMLQMZHMAFM-UHFFFAOYSA-N
SMILES
Cc1cc(N)nc2ccc(NC3CCC3)nc12
Aliases
BDBM703918 (preferred) US20240368153, Example 5-3 (source_name) BDBM703918 (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:BDBM703918 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM703918 Open - 10.7270/Q2S75MVQ
PubChem CID172487088 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N)nc2ccc(NC3CCC3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034991/BDB034991.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034991/BDB034991.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034991/BDB034991.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034991/BDB034991.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034991/BDB034991.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703918 IC50 87914 nM Low DOI: 10.7270/Q2S75MVQ 1