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BDBM343940

E3L015199
Internal ID: BDB015199
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB015199/BDB015199.sdf
Basic Properties
Compound ID
E3L015199
Internal ID
BDB015199
Molecular formula
C29H33N7O3
Molecular weight
527.629000
Exact mass
527.264488
XLogP
2.1832
TPSA
108.6400
HBA / HBD
8 / 2
Rotatable bonds
8
Heavy atoms / rings
39 / 6
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
WDLCOWKDUYFLOG-UHFFFAOYSA-N
SMILES
O=C(Cn1ccc2cnc(-c3ccnc(NCC(O)CN4CCc5ccccc5C4)c3)nc21)N1CCOCC1
Aliases
BDBM343940 (preferred) 2-(2-(2-((3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)amino)pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-1-morpholinoethanone (source_name) BDBM343940 (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:BDBM343940 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343940 Open - 10.7270/Q26975QQ
PubChem CID75203408 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Cn1ccc2cnc(-c3ccnc(NCC(O)CN4CCc5ccccc5C4)c3)nc21)N1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015199/BDB015199.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015199/BDB015199.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015199/BDB015199.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015199/BDB015199.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015199/BDB015199.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343940 IC50 <100 nM High DOI: 10.7270/Q26975QQ 1