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US20240368153, Example 12-3

E3L035011
Internal ID: BDB035011
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB035011/BDB035011.sdf
Basic Properties
Compound ID
E3L035011
Internal ID
BDB035011
Molecular formula
C14H12N4O
Molecular weight
252.277000
Exact mass
252.101111
XLogP
2.3974
TPSA
83.8000
HBA / HBD
3 / 3
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 18283.00000000 nM
3 activity record(s) imported
InChIKey
CFZZOSGNZOMVQC-UHFFFAOYSA-N
SMILES
Nc1ccc2[nH]c(NC(=O)c3ccccc3)cc2n1
Aliases
BDBM703938 (preferred) US20240368153, Example 12-3 (source_name) BDBM703938 (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:BDBM703938 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM703938 Open - 10.7270/Q2S75MVQ
PubChem CID166460401 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc2[nH]c(NC(=O)c3ccccc3)cc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035011/BDB035011.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035011/BDB035011.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035011/BDB035011.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035011/BDB035011.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035011/BDB035011.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703938 IC50 95900 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703938 IC50 18283 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703938 IC50 97700 nM Low DOI: 10.7270/Q2S75MVQ 1