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US20240368153, Example 14-3

E3L035022
Internal ID: BDB035022
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB035022/BDB035022.sdf
Basic Properties
Compound ID
E3L035022
Internal ID
BDB035022
Molecular formula
C11H14N4O
Molecular weight
218.260000
Exact mass
218.116761
XLogP
1.0896
TPSA
83.8000
HBA / HBD
3 / 3
Rotatable bonds
2
Heavy atoms / rings
16 / 2
Activity summary
Kd unknown 12.00000000 nM
5 activity record(s) imported
InChIKey
RGXQSWHBKILFMU-UHFFFAOYSA-N
SMILES
CC(=O)NCc1cc2nc(N)c(C)cc2[nH]1
Aliases
BDBM703949 (preferred) US20240368153, Example 14-3 (source_name) BDBM703949 (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:BDBM703949 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM703949 Open - 10.7270/Q2S75MVQ
PubChem CID166460525 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NCc1cc2nc(N)c(C)cc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035022/BDB035022.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035022/BDB035022.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035022/BDB035022.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035022/BDB035022.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035022/BDB035022.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703949 IC50 102 nM Moderate DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703949 IC50 138 nM Moderate DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703949 IC50 271000 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703949 Kd 12 nM High DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703949 Kd 38 nM High DOI: 10.7270/Q2S75MVQ 1