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BDBM464573

E3L019522
Internal ID: BDB019522
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019522/BDB019522.sdf
Basic Properties
Compound ID
E3L019522
Internal ID
BDB019522
Molecular formula
C31H38N6O4S
Molecular weight
590.750000
Exact mass
590.267525
XLogP
4.0550
TPSA
110.7500
HBA / HBD
7 / 2
Rotatable bonds
10
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 94.00000000 nM
1 activity record(s) imported
InChIKey
QVRCUVHEAFEEBI-UHFFFAOYSA-N
SMILES
C=CCC1(S(=O)(=O)n2cc(C)c3c(C(=O)NCc4c(C)cc(C)[nH]c4=O)cc(N4C=CN(CN(C)C)C=C4)cc32)CC1
Aliases
BDBM464573 (preferred) 6-[4-[(dimethylamino)methyl]pyrazin-1-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide (source_name) BDBM464573 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O75530 EED
Polycomb protein EED		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM464573 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM464573 Open - 10.7270/Q26113DT
PubChem CID177666769 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCC1(S(=O)(=O)n2cc(C)c3c(C(=O)NCc4c(C)cc(C)[nH]c4=O)cc(N4C=CN(CN(C)C)C=C4)cc32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019522/BDB019522.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019522/BDB019522.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019522/BDB019522.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019522/BDB019522.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019522/BDB019522.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM464573 IC50 94 nM High DOI: 10.7270/Q26113DT 1