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BDBM179415

E3L007796
Internal ID: BDB007796
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB007796/BDB007796.sdf
Basic Properties
Compound ID
E3L007796
Internal ID
BDB007796
Molecular formula
C25H32N6O2
Molecular weight
448.571000
Exact mass
448.258674
XLogP
2.9948
TPSA
106.1700
HBA / HBD
6 / 4
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
NBAXZFXBTJCBNB-FQEVSTJZSA-N
SMILES
CC(C)(C)c1cc(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)n[nH]1
Aliases
BDBM179415 (preferred) 2-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide (source_name) BDBM179415 (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:BDBM179415 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM179415 Open - 10.7270/Q2RN3B7D
PubChem CID117685890 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)c1cc(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)n[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007796/BDB007796.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007796/BDB007796.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007796/BDB007796.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007796/BDB007796.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007796/BDB007796.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM179415 IC50 <100 nM High DOI: 10.7270/Q2RN3B7D 1