< Back to small molecule database

BDBM259387

E3L012139
Internal ID: BDB012139
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB012139/BDB012139.sdf
Basic Properties
Compound ID
E3L012139
Internal ID
BDB012139
Molecular formula
C25H38N4O2S
Molecular weight
458.672000
Exact mass
458.271547
XLogP
4.3809
TPSA
68.4400
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 16.00000000 nM
4 activity record(s) imported
InChIKey
FBXFKRLTSXFVRZ-MXVIHJGJSA-N
SMILES
CCN(C)[C@H]1CC[C@H](N(CC)c2scc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c2C)CC1
Aliases
BDBM259387 (preferred) BDBM259387 (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:BDBM259387 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM259387 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM259387 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(C)[C@H]1CC[C@H](N(CC)c2scc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c2C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012139/BDB012139.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012139/BDB012139.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012139/BDB012139.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012139/BDB012139.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012139/BDB012139.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM259387 IC50 16 nM High DOI: 10.7270/Q2PZ5BZ2 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM259387 IC50 16 nM High DOI: 10.7270/Q2PZ5BZ2 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM259387 IC50 16 nM High DOI: 10.7270/Q23B5Z3T 1
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM259387 IC50 16 nM High DOI: 10.7270/Q23B5Z3T 1