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Pemrametostat

E3L007680
Internal ID: BDB007680
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB007680/BDB007680.sdf
Basic Properties
Compound ID
E3L007680
Internal ID
BDB007680
Molecular formula
C24H32N6O3
Molecular weight
452.559000
Exact mass
452.253589
XLogP
1.0484
TPSA
110.6900
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 6.20000000 nM
3 activity record(s) imported
InChIKey
JLCCNYVTIWRPIZ-NRFANRHFSA-N
SMILES
CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1
Aliases
BDBM178166 (preferred) Pemrametostat (source_name) BDBM178166 (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:BDBM178166 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM178166 Open - 10.7270/Q2RN3B7D; 10.7270/Q28K7F1F; 10.1016/j.bmcl.2018.10.026 PMID: 30366617
PubChem CID90241742 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007680/BDB007680.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007680/BDB007680.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007680/BDB007680.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007680/BDB007680.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007680/BDB007680.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM178166 IC50 38 nM High DOI: 10.7270/Q28K7F1F 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM178166 IC50 6.2 nM Very high DOI: 10.1016/j.bmcl.2018.10.026
PMID: 30366617 		1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM178166 IC50 <100 nM High DOI: 10.7270/Q2RN3B7D 1