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BDBM343938

E3L015197
Internal ID: BDB015197
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB015197/BDB015197.sdf
Basic Properties
Compound ID
E3L015197
Internal ID
BDB015197
Molecular formula
C31H35N5O3
Molecular weight
525.653000
Exact mass
525.273990
XLogP
3.9088
TPSA
83.7200
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
DITUXNMNEITQGI-UHFFFAOYSA-N
SMILES
O=C(Cn1ccc2cnc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)nc21)N1CCCCC1
Aliases
BDBM343938 (preferred) 2-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-piperidin-1-ylethanone (source_name) BDBM343938 (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:BDBM343938 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343938 Open - 10.7270/Q26975QQ
PubChem CID90335246 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Cn1ccc2cnc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)nc21)N1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015197/BDB015197.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015197/BDB015197.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015197/BDB015197.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015197/BDB015197.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015197/BDB015197.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343938 IC50 550 nM Moderate DOI: 10.7270/Q26975QQ 1