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BDBM464559

E3L019509
Internal ID: BDB019509
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019509/BDB019509.sdf
Basic Properties
Compound ID
E3L019509
Internal ID
BDB019509
Molecular formula
C32H36N6O6S
Molecular weight
632.743000
Exact mass
632.241704
XLogP
3.0796
TPSA
160.8600
HBA / HBD
9 / 4
Rotatable bonds
9
Heavy atoms / rings
45 / 6
Activity summary
IC50 unknown 33.00000000 nM
1 activity record(s) imported
InChIKey
YWLLOMMLWQWASK-UHFFFAOYSA-N
SMILES
C=CCC1(S(=O)(=O)n2cc(O)c3c(C(=O)NCc4c(O)cc(C)[nH]c4=O)cc(-c4ccnc(N5CCN(C)CC5)c4)cc32)CC1
Aliases
BDBM464559 (preferred) BDBM464559 (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:BDBM464559 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM464559 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)n2cc(O)c3c(C(=O)NCc4c(O)cc(C)[nH]c4=O)cc(-c4ccnc(N5CCN(C)CC5)c4)cc32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019509/BDB019509.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019509/BDB019509.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019509/BDB019509.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019509/BDB019509.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019509/BDB019509.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM464559 IC50 33 nM High DOI: 10.7270/Q26113DT 1