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BDBM343953

E3L015212
Internal ID: BDB015212
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB015212/BDB015212.sdf
Basic Properties
Compound ID
E3L015212
Internal ID
BDB015212
Molecular formula
C30H36N8O2
Molecular weight
540.672000
Exact mass
540.296122
XLogP
2.0984
TPSA
102.6500
HBA / HBD
8 / 2
Rotatable bonds
8
Heavy atoms / rings
40 / 6
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
JWRATQRSVDIFQE-UHFFFAOYSA-N
SMILES
CN1CCN(C(=O)Cn2ccc3cnc(-c4ccnc(NCC(O)CN5CCc6ccccc6C5)c4)nc32)CC1
Aliases
BDBM343953 (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-(4-methylpiperazin-1-yl)ethanone (source_name) BDBM343953 (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:BDBM343953 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343953 Open - 10.7270/Q26975QQ
PubChem CID90335122 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(C(=O)Cn2ccc3cnc(-c4ccnc(NCC(O)CN5CCc6ccccc6C5)c4)nc32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015212/BDB015212.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015212/BDB015212.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015212/BDB015212.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015212/BDB015212.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015212/BDB015212.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343953 IC50 <100 nM High DOI: 10.7270/Q26975QQ 1