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BDBM490176

E3L020632
Internal ID: BDB020632
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB020632/BDB020632.sdf
Basic Properties
Compound ID
E3L020632
Internal ID
BDB020632
Molecular formula
C30H36N6O3S
Molecular weight
560.724000
Exact mass
560.256960
XLogP
3.6453
TPSA
103.7600
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 550.00000000 nM
2 activity record(s) imported
InChIKey
FDVQYFRCEOHLTM-UHFFFAOYSA-N
SMILES
Cc1cc(C)c(CNC(=O)c2cc3cc(-c4nc5c(s4)CNCC5)cn3c(C(C)N3CCOCC3)c2C)c(=O)[nH]1
Aliases
BDBM490176 (preferred) BDBM490176 (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:BDBM490176 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM490176 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM490176 Open - 10.7270/Q21C210W
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)c(CNC(=O)c2cc3cc(-c4nc5c(s4)CNCC5)cn3c(C(C)N3CCOCC3)c2C)c(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020632/BDB020632.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020632/BDB020632.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020632/BDB020632.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020632/BDB020632.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020632/BDB020632.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM490176 IC50 550 nM Moderate DOI: 10.7270/Q21C210W 1
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM490176 IC50 550 nM Moderate DOI: 10.7270/Q21C210W 1