< Back to small molecule database

BDBM176954

E3L007569
Internal ID: BDB007569
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB007569/BDB007569.sdf
Basic Properties
Compound ID
E3L007569
Internal ID
BDB007569
Molecular formula
C26H33F3N4O2
Molecular weight
490.570000
Exact mass
490.255561
XLogP
2.5155
TPSA
59.0500
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
ZTVJMFHYMBKDCR-UHFFFAOYSA-N
SMILES
O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(CN2CCN(CC(F)(F)F)CC2)c1
Aliases
BDBM176954 (preferred) N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]benzamide (source_name) BDBM176954 (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:BDBM176954 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM176954 Open - 10.7270/Q2RN3B7D
PubChem CID76902312 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(CN2CCN(CC(F)(F)F)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007569/BDB007569.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007569/BDB007569.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007569/BDB007569.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007569/BDB007569.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007569/BDB007569.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM176954 IC50 <100 nM High DOI: 10.7270/Q2RN3B7D 1