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US20240368153, Example 1-5

E3L034960
Internal ID: BDB034960
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB034960/BDB034960.sdf
Basic Properties
Compound ID
E3L034960
Internal ID
BDB034960
Molecular formula
C12H10N4S
Molecular weight
242.307000
Exact mass
242.062617
XLogP
2.6439
TPSA
64.6900
HBA / HBD
5 / 1
Rotatable bonds
1
Heavy atoms / rings
17 / 3
Activity summary
IC50 unknown 55487.00000000 nM
1 activity record(s) imported
InChIKey
ILRUNGHBIYFCTN-UHFFFAOYSA-N
SMILES
Cc1cc(N)nc2cc(-c3ccsn3)cnc12
Aliases
BDBM703887 (preferred) US20240368153, Example 1-5 (source_name) BDBM703887 (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:BDBM703887 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM703887 Open - 10.7270/Q2S75MVQ
PubChem CID166460453 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N)nc2cc(-c3ccsn3)cnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034960/BDB034960.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034960/BDB034960.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034960/BDB034960.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034960/BDB034960.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034960/BDB034960.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703887 IC50 55487 nM Low DOI: 10.7270/Q2S75MVQ 1