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US20240368153, Example 2-2

E3L034966
Internal ID: BDB034966
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB034966/BDB034966.sdf
Basic Properties
Compound ID
E3L034966
Internal ID
BDB034966
Molecular formula
C16H14FN3
Molecular weight
267.307000
Exact mass
267.117176
XLogP
3.2503
TPSA
51.8000
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 354.00000000 nM
3 activity record(s) imported
InChIKey
VVTAPBHDFPYXBZ-UHFFFAOYSA-N
SMILES
Cc1cc(N)nc2cc(Cc3ccccc3F)cnc12
Aliases
BDBM703893 (preferred) US20240368153, Example 2-2 (source_name) BDBM703893 (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:BDBM703893 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM703893 Open - 10.7270/Q2S75MVQ
PubChem CID172487069 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N)nc2cc(Cc3ccccc3F)cnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034966/BDB034966.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034966/BDB034966.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034966/BDB034966.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034966/BDB034966.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034966/BDB034966.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703893 IC50 354 nM Moderate DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703893 Kd 5285 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703893 Kd 39100 nM Low DOI: 10.7270/Q2S75MVQ 1