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Gsk2816126

E3L043945
Internal ID: BDB043945
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB043945/BDB043945.sdf
Basic Properties
Compound ID
E3L043945
Internal ID
BDB043945
Molecular formula
C31H38N6O2
Molecular weight
526.685000
Exact mass
526.305624
XLogP
4.6275
TPSA
95.0500
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
FKSFKBQGSFSOSM-QFIPXVFZSA-N
SMILES
CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21
Aliases
BDBM50017293 (preferred) Gsk2816126 (source_name) BDBM50017293 (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:BDBM50017293 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50017293 Open - 10.1016/j.bmcl.2014.04.010 PMID: 24767850
PubChem CID68210102 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043945/BDB043945.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043945/BDB043945.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043945/BDB043945.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043945/BDB043945.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043945/BDB043945.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM50017293 IC50 16 nM High DOI: 10.1016/j.bmcl.2014.04.010
PMID: 24767850 		1