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BDBM176865

E3L007516
Internal ID: BDB007516
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB007516/BDB007516.sdf
Basic Properties
Compound ID
E3L007516
Internal ID
BDB007516
Molecular formula
C23H29N3O2
Molecular weight
379.504000
Exact mass
379.225977
XLogP
1.9125
TPSA
64.6000
HBA / HBD
4 / 3
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
JWBNXSZFEXSHFG-UHFFFAOYSA-N
SMILES
O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(C2CCNC2)c1
Aliases
BDBM176865 (preferred) N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-3-(pyrrolidin-3-yl)benzamide (source_name) BDBM176865 (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:BDBM176865 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM176865 Open - 10.7270/Q2RN3B7D
PubChem CID76900797 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(C2CCNC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007516/BDB007516.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007516/BDB007516.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007516/BDB007516.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007516/BDB007516.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007516/BDB007516.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM176865 IC50 <100 nM High DOI: 10.7270/Q2RN3B7D 1