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BDBM179431

E3L007801
Internal ID: BDB007801
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB007801/BDB007801.sdf
Basic Properties
Compound ID
E3L007801
Internal ID
BDB007801
Molecular formula
C30H36N4O3
Molecular weight
500.643000
Exact mass
500.278741
XLogP
3.2740
TPSA
77.9300
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
37 / 5
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
PUGFYZLLCRKSHQ-MHZLTWQESA-N
SMILES
O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccc(OC2CCN(Cc3ccncc3)CC2)cc1
Aliases
BDBM179431 (preferred) N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide (source_name) BDBM179431 (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:BDBM179431 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM179431 Open - 10.7270/Q2RN3B7D
PubChem CID117683229 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)c1ccc(OC2CCN(Cc3ccncc3)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007801/BDB007801.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007801/BDB007801.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007801/BDB007801.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007801/BDB007801.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007801/BDB007801.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM179431 IC50 <100 nM High DOI: 10.7270/Q2RN3B7D 1