< Back to small molecule database

BDBM464558

E3L019508
Internal ID: BDB019508
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019508/BDB019508.sdf
Basic Properties
Compound ID
E3L019508
Internal ID
BDB019508
Molecular formula
C34H32Cl2F2N6O4S
Molecular weight
729.637000
Exact mass
728.155086
XLogP
6.9430
TPSA
120.4000
HBA / HBD
7 / 2
Rotatable bonds
11
Heavy atoms / rings
49 / 6
Activity summary
IC50 unknown 21.00000000 nM
1 activity record(s) imported
InChIKey
QOYBYCVGYWVUIM-UHFFFAOYSA-N
SMILES
C=CCC1(S(=O)(=O)n2cc(Cl)c3c(C(=O)NCc4c(Cl)cc(C)[nH]c4=O)cc(-c4ccc(N5C=CN(CC(C)(F)F)C=C5)nc4)cc32)CC1
Aliases
BDBM464558 (preferred) BDBM464558 (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:BDBM464558 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM464558 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(Cl)c3c(C(=O)NCc4c(Cl)cc(C)[nH]c4=O)cc(-c4ccc(N5C=CN(CC(C)(F)F)C=C5)nc4)cc32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019508/BDB019508.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019508/BDB019508.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019508/BDB019508.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019508/BDB019508.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019508/BDB019508.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM464558 IC50 21 nM High DOI: 10.7270/Q26113DT 1