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Gsk591

E3L007662
Internal ID: BDB007662
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB007662/BDB007662.sdf
Basic Properties
Compound ID
E3L007662
Internal ID
BDB007662
Molecular formula
C22H28N4O2
Molecular weight
380.492000
Exact mass
380.221226
XLogP
2.1950
TPSA
77.4900
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 4.00000000 nM
2 activity record(s) imported
InChIKey
TWKYXZSXXXKKJU-FQEVSTJZSA-N
SMILES
O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(NC2CCC2)c1
Aliases
BDBM178085 (preferred) Gsk591 (source_name) BDBM178085 (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:BDBM178085 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM178085 Open - 10.7270/Q2RN3B7D; 10.1021/acsmedchemlett.5b00380 PMID: 26985292
PubChem CID117072552 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(NC2CCC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007662/BDB007662.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007662/BDB007662.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007662/BDB007662.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007662/BDB007662.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007662/BDB007662.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM178085 IC50 <100 nM High DOI: 10.7270/Q2RN3B7D 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM178085 IC50 4 nM Very high DOI: 10.1021/acsmedchemlett.5b00380
PMID: 26985292 		1