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BDBM595617

E3L029578
Internal ID: BDB029578
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB029578/BDB029578.sdf
Basic Properties
Compound ID
E3L029578
Internal ID
BDB029578
Molecular formula
C25H29N5O3
Molecular weight
447.539000
Exact mass
447.227040
XLogP
2.4175
TPSA
82.8600
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 39.00000000 nM
1 activity record(s) imported
InChIKey
FQCFUAUPXCLTQS-UHFFFAOYSA-N
SMILES
Cn1cc(Nc2ccc3c(c2)C(=O)N(CC(O)CN2CCc4ccccc4C2)CCO3)cn1
Aliases
BDBM595617 (preferred) 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(1-methylpyrazol-4-yl)amino]-2,3-dihydro-1,4-benzoxazepin-5-one (source_name) BDBM595617 (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:BDBM595617 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM595617 Open - 10.7270/Q28K7F1F
PubChem CID139467926 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(Nc2ccc3c(c2)C(=O)N(CC(O)CN2CCc4ccccc4C2)CCO3)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029578/BDB029578.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029578/BDB029578.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029578/BDB029578.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029578/BDB029578.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029578/BDB029578.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM595617 IC50 39 nM High DOI: 10.7270/Q28K7F1F 1