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BDBM464536

E3L019488
Internal ID: BDB019488
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019488/BDB019488.sdf
Basic Properties
Compound ID
E3L019488
Internal ID
BDB019488
Molecular formula
C32H36N6O5S
Molecular weight
616.744000
Exact mass
616.246789
XLogP
3.7651
TPSA
139.2800
HBA / HBD
8 / 2
Rotatable bonds
9
Heavy atoms / rings
44 / 6
Activity summary
IC50 unknown 31.00000000 nM
1 activity record(s) imported
InChIKey
PWEZXNVUOLJLMU-UHFFFAOYSA-N
SMILES
C=CCC1(S(=O)(=O)n2cc(C)c3c(C(=O)NCc4c(C)cc(C)[nH]c4=O)cc(-c4cnc(N5CCOCC5)nc4)cc32)CC1
Aliases
BDBM464536 (preferred) N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide (source_name) BDBM464536 (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:BDBM464536 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM464536 Open - 10.7270/Q26113DT
PubChem CID177666157 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(-c4cnc(N5CCOCC5)nc4)cc32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019488/BDB019488.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019488/BDB019488.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019488/BDB019488.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019488/BDB019488.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019488/BDB019488.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM464536 IC50 31 nM High DOI: 10.7270/Q26113DT 1