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BDBM179395

E3L007786
Internal ID: BDB007786
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB007786/BDB007786.sdf
Basic Properties
Compound ID
E3L007786
Internal ID
BDB007786
Molecular formula
C22H28F3N5O2
Molecular weight
451.493000
Exact mass
451.219510
XLogP
1.7944
TPSA
89.5200
HBA / HBD
6 / 4
Rotatable bonds
10
Heavy atoms / rings
32 / 3
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
NYVQEPZAMPPUJZ-IBGZPJMESA-N
SMILES
O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(NCCNCC(F)(F)F)c1
Aliases
BDBM179395 (preferred) N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(2,2,2-trifluoroethylamino)ethylamino]pyridine-4-carboxamide (source_name) BDBM179395 (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:BDBM179395 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM179395 Open - 10.7270/Q2RN3B7D
PubChem CID117685869 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(NCCNCC(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007786/BDB007786.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007786/BDB007786.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007786/BDB007786.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007786/BDB007786.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007786/BDB007786.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM179395 IC50 <100 nM High DOI: 10.7270/Q2RN3B7D 1