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Prmt5-IN-1

E3L058074
Internal ID: BDB058074
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB058074/BDB058074.sdf
Basic Properties
Compound ID
E3L058074
Internal ID
BDB058074
Molecular formula
C19H19ClN4O5
Molecular weight
418.837000
Exact mass
418.104397
XLogP
0.5483
TPSA
123.0400
HBA / HBD
8 / 4
Rotatable bonds
3
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 11.00000000 nM
2 activity record(s) imported
InChIKey
LTPABOINPMWTKU-BHUSIORFSA-N
SMILES
OC1CN=C2c3ccn([C@@H]4O[C@H]([C@H](O)c5ccc(Cl)cc5)[C@@H](O)[C@H]4O)c3N=CN21
Aliases
BDBM50502498 (preferred) Prmt5-IN-1 (source_name) BDBM50502498 (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:BDBM50502498 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50502498 Open - 10.1021/acsmedchemlett.9b00074 PMID: 31312404
PubChem CID135308826 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready OC1CN=C2c3ccn([C@@H]4O[C@H]([C@H](O)c5ccc(Cl)cc5)[C@@H](O)[C@H]4O)c3N=CN21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058074/BDB058074.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058074/BDB058074.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058074/BDB058074.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058074/BDB058074.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058074/BDB058074.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50502498 IC50 11 nM High DOI: 10.1021/acsmedchemlett.9b00074
PMID: 31312404 		1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50502498 Ki 55 nM High DOI: 10.1021/acsmedchemlett.9b00074
PMID: 31312404 		1