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BDBM464565

E3L019514
Internal ID: BDB019514
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019514/BDB019514.sdf
Basic Properties
Compound ID
E3L019514
Internal ID
BDB019514
Molecular formula
C41H44F2N6O5S
Molecular weight
770.903000
Exact mass
770.306196
XLogP
6.8639
TPSA
118.8900
HBA / HBD
9 / 1
Rotatable bonds
14
Heavy atoms / rings
55 / 7
Activity summary
IC50 unknown 34.00000000 nM
1 activity record(s) imported
InChIKey
HFKYKTAWQXMWGQ-UHFFFAOYSA-N
SMILES
C=CCC1(S(=O)(=O)n2cc(C)c3c(C(=O)NCc4c(OC(F)F)cc(C)nc4OCc4ccccc4)cc(-c4ccc(N5CCN(C)CC5)nc4)cc32)CC1
Aliases
BDBM464565 (preferred) BDBM464565 (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:BDBM464565 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM464565 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(C)c3c(C(=O)NCc4c(OC(F)F)cc(C)nc4OCc4ccccc4)cc(-c4ccc(N5CCN(C)CC5)nc4)cc32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019514/BDB019514.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019514/BDB019514.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019514/BDB019514.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019514/BDB019514.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019514/BDB019514.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM464565 IC50 34 nM High DOI: 10.7270/Q26113DT 1