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US20240368153, Example 7-2

E3L034994
Internal ID: BDB034994
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB034994/BDB034994.sdf
Basic Properties
Compound ID
E3L034994
Internal ID
BDB034994
Molecular formula
C15H14N6O
Molecular weight
294.318000
Exact mass
294.122909
XLogP
1.2404
TPSA
106.6800
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
Kd unknown 151.00000000 nM
5 activity record(s) imported
InChIKey
ZQCGSAGDRXLPTI-UHFFFAOYSA-N
SMILES
Cc1cc(N)nc2cc(CNC(=O)c3ccncn3)cnc12
Aliases
BDBM703921 (preferred) US20240368153, Example 7-2 (source_name) BDBM703921 (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:BDBM703921 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM703921 Open - 10.7270/Q2S75MVQ
PubChem CID168293783 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N)nc2cc(CNC(=O)c3ccncn3)cnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034994/BDB034994.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034994/BDB034994.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034994/BDB034994.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034994/BDB034994.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034994/BDB034994.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703921 IC50 313 nM Moderate DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703921 IC50 >100000 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703921 IC50 22000 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703921 Kd 2220 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703921 Kd 151 nM Moderate DOI: 10.7270/Q2S75MVQ 1