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BDBM343939

E3L015198
Internal ID: BDB015198
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB015198/BDB015198.sdf
Basic Properties
Compound ID
E3L015198
Internal ID
BDB015198
Molecular formula
C29H33N7O2
Molecular weight
511.630000
Exact mass
511.269573
XLogP
2.9468
TPSA
99.4100
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
38 / 6
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
YYDGPHUNDKHTFB-UHFFFAOYSA-N
SMILES
O=C(Cn1ccc2cnc(-c3ccnc(NCC(O)CN4CCc5ccccc5C4)c3)nc21)N1CCCC1
Aliases
BDBM343939 (preferred) 2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-pyrrolidin-1-ylethanone (source_name) BDBM343939 (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:BDBM343939 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343939 Open - 10.7270/Q26975QQ
PubChem CID90335197 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)N1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015198/BDB015198.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015198/BDB015198.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015198/BDB015198.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015198/BDB015198.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015198/BDB015198.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343939 IC50 <100 nM High DOI: 10.7270/Q26975QQ 1