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US20240368153, Example 1-4

E3L034959
Internal ID: BDB034959
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB034959/BDB034959.sdf
Basic Properties
Compound ID
E3L034959
Internal ID
BDB034959
Molecular formula
C13H11N5
Molecular weight
237.266000
Exact mass
237.101445
XLogP
1.9774
TPSA
77.5800
HBA / HBD
5 / 1
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 7458.00000000 nM
1 activity record(s) imported
InChIKey
HXIPASNYKUHCAT-UHFFFAOYSA-N
SMILES
Cc1cc(N)nc2cc(-c3cccnn3)cnc12
Aliases
BDBM703886 (preferred) US20240368153, Example 1-4 (source_name) BDBM703886 (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:BDBM703886 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM703886 Open - 10.7270/Q2S75MVQ
PubChem CID172487064 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N)nc2cc(-c3cccnn3)cnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034959/BDB034959.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034959/BDB034959.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034959/BDB034959.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034959/BDB034959.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034959/BDB034959.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703886 IC50 7458 nM Low DOI: 10.7270/Q2S75MVQ 1