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BDBM464577

E3L019526
Internal ID: BDB019526
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019526/BDB019526.sdf
Basic Properties
Compound ID
E3L019526
Internal ID
BDB019526
Molecular formula
C33H37F2N7O4S
Molecular weight
665.767000
Exact mass
665.259580
XLogP
4.3094
TPSA
133.2900
HBA / HBD
8 / 2
Rotatable bonds
10
Heavy atoms / rings
47 / 6
Activity summary
IC50 unknown 1418.00000000 nM
1 activity record(s) imported
InChIKey
ZFRSGLDCAQAUJB-UHFFFAOYSA-N
SMILES
C=CCC1(S(=O)(=O)n2nc(C(F)F)c3c(C(=O)NCc4c(C)cc(C)[nH]c4=O)cc(-c4ccc(N5CCN(C)CC5)nc4)cc32)CC1
Aliases
BDBM464577 (preferred) BDBM464577 (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:BDBM464577 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM464577 Open - 10.7270/Q26113DT
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCC1(S(=O)(=O)n2nc(C(F)F)c3c(C(=O)NCc4c(C)cc(C)[nH]c4=O)cc(-c4ccc(N5CCN(C)CC5)nc4)cc32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019526/BDB019526.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019526/BDB019526.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019526/BDB019526.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019526/BDB019526.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019526/BDB019526.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM464577 IC50 1418 nM Low DOI: 10.7270/Q26113DT 1