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BDBM259358

E3L012112
Internal ID: BDB012112
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB012112/BDB012112.sdf
Basic Properties
Compound ID
E3L012112
Internal ID
BDB012112
Molecular formula
C23H31N3O2S
Molecular weight
413.587000
Exact mass
413.213698
XLogP
4.2125
TPSA
87.9800
HBA / HBD
4 / 3
Rotatable bonds
5
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 13.00000000 nM
2 activity record(s) imported
InChIKey
JMYOSDLLACUDBE-FGPMGWODSA-N
SMILES
C/C=C(/c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)[C@H]1CC[C@H](N)CC1
Aliases
BDBM259358 (preferred) BDBM259358 (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:BDBM259358 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM259358 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM259358 Open - 10.7270/Q23B5Z3T
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C=C(/c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)[C@H]1CC[C@H](N)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012112/BDB012112.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012112/BDB012112.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012112/BDB012112.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012112/BDB012112.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012112/BDB012112.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM259358 IC50 13 nM High DOI: 10.7270/Q23B5Z3T 1
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM259358 IC50 13 nM High DOI: 10.7270/Q23B5Z3T 1