< Back to small molecule database

BDBM176816

E3L007481
Internal ID: BDB007481
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB007481/BDB007481.sdf
Basic Properties
Compound ID
E3L007481
Internal ID
BDB007481
Molecular formula
C23H26N4O2
Molecular weight
390.487000
Exact mass
390.205576
XLogP
2.2361
TPSA
70.3900
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
XDBXWOBBDTXNKD-UHFFFAOYSA-N
SMILES
Cn1nccc1-c1cccc(C(=O)NCC(O)CN2CCc3ccccc3C2)c1
Aliases
BDBM176816 (preferred) N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-3-(1-methyl-1H-pyrazol-5-yl)benzamide (source_name) BDBM176816 (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:BDBM176816 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM176816 Open - 10.7270/Q2RN3B7D
PubChem CID90242156 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nccc1-c1cccc(C(=O)NCC(O)CN2CCc3ccccc3C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007481/BDB007481.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007481/BDB007481.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007481/BDB007481.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007481/BDB007481.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007481/BDB007481.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM176816 IC50 <100 nM High DOI: 10.7270/Q2RN3B7D 1