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BDBM297741

E3L013254
Internal ID: BDB013254
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB013254/BDB013254.sdf
Basic Properties
Compound ID
E3L013254
Internal ID
BDB013254
Molecular formula
C23H30N2O2
Molecular weight
366.505000
Exact mass
366.230728
XLogP
3.4743
TPSA
44.7300
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 7450.00000000 nM
1 activity record(s) imported
InChIKey
XAKRWZAZKPLRIX-UHFFFAOYSA-N
SMILES
OC(COc1cccc(CNC2CCCC2)c1)CN1Cc2ccccc2C1
Aliases
BDBM297741 (preferred) 1-(3-((Cyclopentylamino)methyl)phenoxy)-3-(isoindolin-2-yl)propan-2-ol (source_name) BDBM297741 (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:BDBM297741 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM297741 Open - 10.1021/acsmedchemlett.5b00380 PMID: 26985292
PubChem CID76902416 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready OC(COc1cccc(CNC2CCCC2)c1)CN1Cc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013254/BDB013254.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013254/BDB013254.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013254/BDB013254.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013254/BDB013254.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013254/BDB013254.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM297741 IC50 7450 nM Low DOI: 10.1021/acsmedchemlett.5b00380
PMID: 26985292 		1