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BDBM50550145

E3L060413
Internal ID: BDB060413
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB060413/BDB060413.sdf
Basic Properties
Compound ID
E3L060413
Internal ID
BDB060413
Molecular formula
C23H31N3O2
Molecular weight
381.520000
Exact mass
381.241627
XLogP
2.9118
TPSA
57.6200
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
28 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
LDVDUBWSVPPRPA-UHFFFAOYSA-N
SMILES
OC(COc1cccc(CNC2CCCC2)c1)CN1CCc2ccncc2C1
Aliases
BDBM50550145 (preferred) 1-[3-[(cyclopentylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)propan-2-ol (source_name) BDBM50550145 (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:BDBM50550145 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50550145 Open - 10.1021/acsmedchemlett.5b00380 PMID: 26985292
PubChem CID118611079 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready OC(COc1cccc(CNC2CCCC2)c1)CN1CCc2ccncc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060413/BDB060413.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060413/BDB060413.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060413/BDB060413.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060413/BDB060413.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060413/BDB060413.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50550145 IC50 >50000 nM Low DOI: 10.1021/acsmedchemlett.5b00380
PMID: 26985292 		1