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BDBM177943

E3L007648
Internal ID: BDB007648
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB007648/BDB007648.sdf
Basic Properties
Compound ID
E3L007648
Internal ID
BDB007648
Molecular formula
C28H39N5O3
Molecular weight
493.652000
Exact mass
493.305290
XLogP
1.0414
TPSA
79.3600
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
36 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
BDTGTCKUGBHZEE-UHFFFAOYSA-N
SMILES
CN(C)C(=O)CN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1
Aliases
BDBM177943 (preferred) N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]benzamide (source_name) BDBM177943 (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:BDBM177943 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM177943 Open - 10.7270/Q2RN3B7D
PubChem CID117683163 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)CN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007648/BDB007648.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007648/BDB007648.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007648/BDB007648.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007648/BDB007648.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007648/BDB007648.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM177943 IC50 <100 nM High DOI: 10.7270/Q2RN3B7D 1