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BDBM337196

E3L014647
Internal ID: BDB014647
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB014647/BDB014647.sdf
Basic Properties
Compound ID
E3L014647
Internal ID
BDB014647
Molecular formula
C23H28N4O3
Molecular weight
408.502000
Exact mass
408.216141
XLogP
2.0395
TPSA
90.4800
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
30 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
QFCABAOJZYBKLY-SFHVURJKSA-N
SMILES
COc1cccc2[nH]c(CCC(=O)NC[C@H](O)CN3CCc4ccccc4C3)nc12
Aliases
BDBM337196 (preferred) N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-methoxy-1H-benzimidazol-2-yl)propanamide (source_name) BDBM337196 (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:BDBM337196 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM337196 Open - 10.7270/Q2J1058K
PubChem CID118549992 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc2[nH]c(CCC(=O)NC[C@H](O)CN3CCc4ccccc4C3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014647/BDB014647.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014647/BDB014647.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014647/BDB014647.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014647/BDB014647.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014647/BDB014647.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM337196 IC50 <100 nM High DOI: 10.7270/Q2J1058K 1