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BDBM176999

E3L007594
Internal ID: BDB007594
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB007594/BDB007594.sdf
Basic Properties
Compound ID
E3L007594
Internal ID
BDB007594
Molecular formula
C23H30N4O3
Molecular weight
410.518000
Exact mass
410.231791
XLogP
0.6712
TPSA
93.7000
HBA / HBD
5 / 4
Rotatable bonds
9
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
DHMVJCVXEMEXAP-UHFFFAOYSA-N
SMILES
CNC(=O)CNCc1cccc(C(=O)NCC(O)CN2CCc3ccccc3C2)c1
Aliases
BDBM176999 (preferred) N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[[2-(methylamino)-2-oxoethyl]amino]methyl]benzamide (source_name) BDBM176999 (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:BDBM176999 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM176999 Open - 10.7270/Q2RN3B7D
PubChem CID117685832 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)CNCc1cccc(C(=O)NCC(O)CN2CCc3ccccc3C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007594/BDB007594.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007594/BDB007594.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007594/BDB007594.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007594/BDB007594.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007594/BDB007594.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM176999 IC50 550 nM Moderate DOI: 10.7270/Q2RN3B7D 1