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BDBM178896

E3L007693
Internal ID: BDB007693
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB007693/BDB007693.sdf
Basic Properties
Compound ID
E3L007693
Internal ID
BDB007693
Molecular formula
C23H25N3O2
Molecular weight
375.472000
Exact mass
375.194677
XLogP
2.6922
TPSA
65.4600
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
ROCNXMOPBOGACK-NRFANRHFSA-N
SMILES
Cc1ccc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccc2n1
Aliases
BDBM178896 (preferred) (S)-N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-2-methylquinoline-6-carboxamide (source_name) BDBM178896 (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:BDBM178896 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM178896 Open - 10.7270/Q2RN3B7D
PubChem CID90241852 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007693/BDB007693.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007693/BDB007693.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007693/BDB007693.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007693/BDB007693.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007693/BDB007693.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM178896 IC50 <100 nM High DOI: 10.7270/Q2RN3B7D 1