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BDBM595590

E3L029551
Internal ID: BDB029551
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB029551/BDB029551.sdf
Basic Properties
Compound ID
E3L029551
Internal ID
BDB029551
Molecular formula
C25H32N4O2
Molecular weight
420.557000
Exact mass
420.252526
XLogP
1.8300
TPSA
59.0500
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 2441.00000000 nM
1 activity record(s) imported
InChIKey
IPMRODXYRRBQIS-QHCPKHFHSA-N
SMILES
CN1CC(Nc2ccc3c(c2)C(=O)N(C[C@@H](O)CN2CCc4ccccc4C2)CC3)C1
Aliases
BDBM595590 (preferred) 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(1-methylazetidin-3-yl)amino]-3,4-dihydroisoquinolin-1-one (source_name) BDBM595590 (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:BDBM595590 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM595590 Open - 10.7270/Q28K7F1F
PubChem CID139468056 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CC(Nc2ccc3c(c2)C(=O)N(C[C@@H](O)CN2CCc4ccccc4C2)CC3)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029551/BDB029551.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029551/BDB029551.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029551/BDB029551.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029551/BDB029551.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029551/BDB029551.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM595590 IC50 2441 nM Low DOI: 10.7270/Q28K7F1F 1