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BDBM595612

E3L029573
Internal ID: BDB029573
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB029573/BDB029573.sdf
Basic Properties
Compound ID
E3L029573
Internal ID
BDB029573
Molecular formula
C25H28ClN5O2
Molecular weight
465.985000
Exact mass
465.193153
XLogP
3.2346
TPSA
73.6300
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 487.00000000 nM
1 activity record(s) imported
InChIKey
QIXHZOMCKHVLFS-UHFFFAOYSA-N
SMILES
Cn1cc(Nc2cc3c(cc2Cl)CCN(CC(O)CN2CCc4ccccc4C2)C3=O)cn1
Aliases
BDBM595612 (preferred) 6-chloro-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(1-methylpyrazol-4-yl)amino]-3,4-dihydroisoquinolin-1-one (source_name) BDBM595612 (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:BDBM595612 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM595612 Open - 10.7270/Q28K7F1F
PubChem CID139467892 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(Nc2cc3c(cc2Cl)CCN(CC(O)CN2CCc4ccccc4C2)C3=O)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029573/BDB029573.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029573/BDB029573.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029573/BDB029573.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029573/BDB029573.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029573/BDB029573.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM595612 IC50 487 nM Moderate DOI: 10.7270/Q28K7F1F 1