< Back to small molecule database

BDBM259385

E3L012137
Internal ID: BDB012137
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB012137/BDB012137.sdf
Basic Properties
Compound ID
E3L012137
Internal ID
BDB012137
Molecular formula
C26H38N4O5S2
Molecular weight
550.747000
Exact mass
550.228362
XLogP
3.0459
TPSA
111.8100
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 501.00000000 nM
4 activity record(s) imported
InChIKey
HYFUXDXOXFKDQJ-UHFFFAOYSA-N
SMILES
CCN(c1sc(C2CCN(S(C)(=O)=O)C2)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
Aliases
BDBM259385 (preferred) BDBM259385 (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:BDBM259385 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM259385 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM259385 Open - 10.7270/Q23B5Z3T; 10.7270/Q2PZ5BZ2
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(c1sc(C2CCN(S(C)(=O)=O)C2)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012137/BDB012137.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012137/BDB012137.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012137/BDB012137.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012137/BDB012137.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012137/BDB012137.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM259385 IC50 501 nM Moderate DOI: 10.7270/Q2PZ5BZ2 1
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM259385 IC50 501 nM Moderate DOI: 10.7270/Q2PZ5BZ2 1
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM259385 IC50 501 nM Moderate DOI: 10.7270/Q23B5Z3T 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM259385 IC50 501 nM Moderate DOI: 10.7270/Q23B5Z3T 1