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BDBM177929

E3L007642
Internal ID: BDB007642
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB007642/BDB007642.sdf
Basic Properties
Compound ID
E3L007642
Internal ID
BDB007642
Molecular formula
C25H33N3O3
Molecular weight
423.557000
Exact mass
423.252192
XLogP
2.8150
TPSA
73.8300
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
QTMXIDMAXQHQIE-VRMQIKBVSA-N
SMILES
C[C@@H]1CC(Nc2cccc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)c2)CCO1
Aliases
BDBM177929 (preferred) N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[(2R)-2-methyloxan-4-yl]amino]benzamide (source_name) BDBM177929 (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:BDBM177929 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM177929 Open - 10.7270/Q2RN3B7D
PubChem CID117685782 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CC(Nc2cccc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)c2)CCO1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007642/BDB007642.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007642/BDB007642.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007642/BDB007642.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007642/BDB007642.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007642/BDB007642.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM177929 IC50 <100 nM High DOI: 10.7270/Q2RN3B7D 1