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BDBM50561818

E3L060608
Internal ID: BDB060608
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB060608/BDB060608.sdf
Basic Properties
Compound ID
E3L060608
Internal ID
BDB060608
Molecular formula
C20H30N6O3
Molecular weight
402.499000
Exact mass
402.237939
XLogP
0.1929
TPSA
112.9000
HBA / HBD
8 / 3
Rotatable bonds
3
Heavy atoms / rings
29 / 5
Activity summary
Kd unknown 7.60000000 nM
2 activity record(s) imported
InChIKey
UJBWICUCTXANPU-YKTARERQSA-N
SMILES
CN1CCC2(CCCN2C[C@H]2O[C@@H](n3ccc4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
Aliases
BDBM50561818 (preferred) (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolane-3,4-diol (source_name) BDBM50561818 (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:BDBM50561818 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50561818 Open - 10.1021/acsmedchemlett.0c00355 PMID: 33214833
PubChem CID130418842 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC2(CCCN2C[C@H]2O[C@@H](n3ccc4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060608/BDB060608.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060608/BDB060608.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060608/BDB060608.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060608/BDB060608.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060608/BDB060608.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50561818 IC50 48 nM High DOI: 10.1021/acsmedchemlett.0c00355
PMID: 33214833 		1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50561818 Kd 7.6 nM Very high DOI: 10.1021/acsmedchemlett.0c00355
PMID: 33214833 		1