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BDBM178149

E3L007669
Internal ID: BDB007669
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB007669/BDB007669.sdf
Basic Properties
Compound ID
E3L007669
Internal ID
BDB007669
Molecular formula
C23H30N4O3
Molecular weight
410.518000
Exact mass
410.231791
XLogP
0.7527
TPSA
98.9000
HBA / HBD
5 / 3
Rotatable bonds
9
Heavy atoms / rings
30 / 3
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
APCNWUTVIYOXOX-UHFFFAOYSA-N
SMILES
CN(CC(N)=O)Cc1cccc(C(=O)NCC(O)CN2CCc3ccccc3C2)c1
Aliases
BDBM178149 (preferred) 3-[[(2-amino-2-oxoethyl)-methylamino]methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide (source_name) BDBM178149 (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:BDBM178149 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM178149 Open - 10.7270/Q2RN3B7D
PubChem CID117685785 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CC(N)=O)Cc1cccc(C(=O)NCC(O)CN2CCc3ccccc3C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007669/BDB007669.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007669/BDB007669.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007669/BDB007669.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007669/BDB007669.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007669/BDB007669.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM178149 IC50 <100 nM High DOI: 10.7270/Q2RN3B7D 1