< Back to small molecule database

BDBM343962

E3L015221
Internal ID: BDB015221
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB015221/BDB015221.sdf
Basic Properties
Compound ID
E3L015221
Internal ID
BDB015221
Molecular formula
C30H35N7O2
Molecular weight
525.657000
Exact mass
525.285223
XLogP
3.5078
TPSA
99.4100
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
39 / 6
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
LYRBEXPFDJSZHV-UHFFFAOYSA-N
SMILES
CC(=O)N1CCC(n2ccc3cnc(-c4ccnc(NCC(O)CN5CCc6ccccc6C5)c4)nc32)CC1
Aliases
BDBM343962 (preferred) 1-[4-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone (source_name) BDBM343962 (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:BDBM343962 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343962 Open - 10.7270/Q26975QQ
PubChem CID90335123 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCC(n2ccc3cnc(-c4ccnc(NCC(O)CN5CCc6ccccc6C5)c4)nc32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015221/BDB015221.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015221/BDB015221.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015221/BDB015221.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015221/BDB015221.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015221/BDB015221.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343962 IC50 <100 nM High DOI: 10.7270/Q26975QQ 1