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BDBM96555

E3L004196
Internal ID: BDB004196
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB004196/BDB004196.sdf
Basic Properties
Compound ID
E3L004196
Internal ID
BDB004196
Molecular formula
C19H22N2O
Molecular weight
294.398000
Exact mass
294.173213
XLogP
3.3819
TPSA
32.3400
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
RTIXNDCLLAJULP-UHFFFAOYSA-N
SMILES
Cc1ccc(NC(=O)CCN2CCc3ccccc3C2)cc1
Aliases
BDBM96555 (preferred) 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)propanamide (source_name) BDBM96555 (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:BDBM96555 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM96555 Open - 10.1016/j.bmcl.2018.10.026 PMID: 30366617
PubChem CID651797 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(NC(=O)CCN2CCc3ccccc3C2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004196/BDB004196.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004196/BDB004196.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004196/BDB004196.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004196/BDB004196.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004196/BDB004196.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM96555 IC50 >100000 nM Low DOI: 10.1016/j.bmcl.2018.10.026
PMID: 30366617 		1