< Back to small molecule database

BDBM178176

E3L007686
Internal ID: BDB007686
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB007686/BDB007686.sdf
Basic Properties
Compound ID
E3L007686
Internal ID
BDB007686
Molecular formula
C22H31N5O2
Molecular weight
397.523000
Exact mass
397.247775
XLogP
1.2041
TPSA
80.7300
HBA / HBD
6 / 3
Rotatable bonds
9
Heavy atoms / rings
29 / 3
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
GLMLHKFYUPTFDD-FQEVSTJZSA-N
SMILES
CN(C)CCNc1cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)ccn1
Aliases
BDBM178176 (preferred) N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylamino)ethylamino]pyridine-4-carboxamide (source_name) BDBM178176 (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:BDBM178176 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM178176 Open - 10.7270/Q2RN3B7D
PubChem CID117685864 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCNc1cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007686/BDB007686.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007686/BDB007686.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007686/BDB007686.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007686/BDB007686.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007686/BDB007686.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM178176 IC50 <100 nM High DOI: 10.7270/Q2RN3B7D 1