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US12421228, Example 31

E3L041316
Internal ID: BDB041316
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB041316/BDB041316.sdf
Basic Properties
Compound ID
E3L041316
Internal ID
BDB041316
Molecular formula
C25H22FN3O3S
Molecular weight
463.534000
Exact mass
463.136591
XLogP
4.6948
TPSA
81.1800
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 175.00000000 nM
2 activity record(s) imported
InChIKey
ROJJVRUACBCCNT-UHFFFAOYSA-N
SMILES
Cc1cc(S(C)(=O)=O)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)c2cnccc12
Aliases
BDBM773559 (preferred) US12421228, Example 31 (source_name) BDBM773559 (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:BDBM773559 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM773559 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM773559 Open - 10.7270/Q2NK3KVR
PubChem CID155239994 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(S(C)(=O)=O)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)c2cnccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041316/BDB041316.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041316/BDB041316.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041316/BDB041316.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041316/BDB041316.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041316/BDB041316.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM773559 IC50 175 nM Moderate DOI: 10.7270/Q2NK3KVR 1
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM773559 IC50 175 nM Moderate DOI: 10.7270/Q2NK3KVR 1