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US20240368153, Example 13-7

E3L035019
Internal ID: BDB035019
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB035019/BDB035019.sdf
Basic Properties
Compound ID
E3L035019
Internal ID
BDB035019
Molecular formula
C12H12N4O2
Molecular weight
244.254000
Exact mass
244.096026
XLogP
0.4210
TPSA
88.3200
HBA / HBD
4 / 2
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 2290.00000000 nM
3 activity record(s) imported
InChIKey
ZLEBEWQEGNKZSN-UHFFFAOYSA-N
SMILES
Cc1cc2c(nc1N)C=C(N1CC(=O)NC1=O)C2
Aliases
BDBM703946 (preferred) US20240368153, Example 13-7 (source_name) BDBM703946 (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:BDBM703946 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM703946 Open - 10.7270/Q2S75MVQ
PubChem CID172879051 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2c(nc1N)C=C(N1CC(=O)NC1=O)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035019/BDB035019.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035019/BDB035019.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035019/BDB035019.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035019/BDB035019.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035019/BDB035019.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703946 IC50 >300000 nM Low DOI: 10.7270/Q2S75MVQ 2 source records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703946 IC50 2290 nM Low DOI: 10.7270/Q2S75MVQ 1