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BDBM703960

E3L035033
Internal ID: BDB035033
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB035033/BDB035033.sdf
Basic Properties
Compound ID
E3L035033
Internal ID
BDB035033
Molecular formula
C13H16N4O2
Molecular weight
260.297000
Exact mass
260.127326
XLogP
1.2231
TPSA
90.0100
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
19 / 2
Activity summary
IC50 unknown 581.00000000 nM
1 activity record(s) imported
InChIKey
ZOYLZGNVMGRXLX-UHFFFAOYSA-N
SMILES
CC(=O)NCc1cc2nc(N)c(C)cc2n1C(C)=O
Aliases
BDBM703960 (preferred) N-((1-Acetyl-5-amino-6-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl)acetamide (source_name) BDBM703960 (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:BDBM703960 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM703960 Open - 10.7270/Q2S75MVQ
PubChem CID166460487 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NCc1cc2nc(N)c(C)cc2n1C(C)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035033/BDB035033.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035033/BDB035033.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035033/BDB035033.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035033/BDB035033.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035033/BDB035033.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703960 IC50 581 nM Moderate DOI: 10.7270/Q2S75MVQ 1