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BDBM337136

E3L014588
Internal ID: BDB014588
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB014588/BDB014588.sdf
Basic Properties
Compound ID
E3L014588
Internal ID
BDB014588
Molecular formula
C22H25N3O2
Molecular weight
363.461000
Exact mass
363.194677
XLogP
2.2458
TPSA
68.3600
HBA / HBD
3 / 3
Rotatable bonds
6
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
GKOBDMXBSWBQHO-IBGZPJMESA-N
SMILES
O=C(Cc1c[nH]c2ccccc12)NC[C@H](O)CN1CCc2ccccc2C1
Aliases
BDBM337136 (preferred) N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1H-indol-3-yl)acetamide (source_name) BDBM337136 (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:BDBM337136 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM337136 Open - 10.7270/Q2J1058K
PubChem CID90328857 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Cc1c[nH]c2ccccc12)NC[C@H](O)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014588/BDB014588.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014588/BDB014588.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014588/BDB014588.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014588/BDB014588.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014588/BDB014588.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM337136 IC50 550 nM Moderate DOI: 10.7270/Q2J1058K 1