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US20240368153, Example 1-8

E3L034963
Internal ID: BDB034963
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB034963/BDB034963.sdf
Basic Properties
Compound ID
E3L034963
Internal ID
BDB034963
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
Kd unknown 7499.00000000 nM
5 activity record(s) imported
InChIKey
GGKRGUDXLMNEAH-UHFFFAOYSA-N
SMILES
Cc1cc(N)nc2cc(-c3cnsc3)cnc12
Aliases
BDBM703890 (preferred) US20240368153, Example 1-8 (source_name) BDBM703890 (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:BDBM703890 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM703890 Open - 10.7270/Q2S75MVQ
PubChem CID168284700 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N)nc2cc(-c3cnsc3)cnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034963/BDB034963.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034963/BDB034963.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034963/BDB034963.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034963/BDB034963.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034963/BDB034963.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703890 IC50 >300000 nM Low DOI: 10.7270/Q2S75MVQ 2 source records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703890 IC50 11352 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703890 Kd 7499 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703890 Kd 19100 nM Low DOI: 10.7270/Q2S75MVQ 1