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BDBM176843

E3L007501
Internal ID: BDB007501
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB007501/BDB007501.sdf
Basic Properties
Compound ID
E3L007501
Internal ID
BDB007501
Molecular formula
C20H23N3O3
Molecular weight
353.422000
Exact mass
353.173942
XLogP
0.9345
TPSA
95.6600
HBA / HBD
4 / 3
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
BIRSFMKFCWSZBL-UHFFFAOYSA-N
SMILES
NC(=O)c1ccc(C(=O)NCC(O)CN2CCc3ccccc3C2)cc1
Aliases
BDBM176843 (preferred) 4-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzene-1,4-dicarboxamide (source_name) BDBM176843 (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:BDBM176843 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM176843 Open - 10.7270/Q2RN3B7D
PubChem CID76903446 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1ccc(C(=O)NCC(O)CN2CCc3ccccc3C2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007501/BDB007501.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007501/BDB007501.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007501/BDB007501.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007501/BDB007501.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007501/BDB007501.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM176843 IC50 550 nM Moderate DOI: 10.7270/Q2RN3B7D 1