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US9580437, Example 69

E3L013071
Internal ID: BDB013071
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013071/BDB013071.sdf
Basic Properties
Compound ID
E3L013071
Internal ID
BDB013071
Molecular formula
C23H23N7O2
Molecular weight
429.484000
Exact mass
429.191323
XLogP
2.5699
TPSA
89.7000
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 6
Activity summary
IC50 unknown 182.00000000 nM
4 activity record(s) imported
InChIKey
JBVOFMDTRKGNPG-UHFFFAOYSA-N
SMILES
c1cc(CNc2ncc(-c3ccc(N4CCOCC4)nc3)c3nncn23)c2c(c1)OCC2
Aliases
BDBM291754 (preferred) US9580437, Example 69 (source_name) BDBM291754 (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:BDBM291754 medium
; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291754 Open - 10.7270/Q29W0JNH; 10.7270/Q24T6MD7
PubChem CID121432955 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1cc(CNc2ncc(-c3ccc(N4CCOCC4)nc3)c3nncn23)c2c(c1)OCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013071/BDB013071.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013071/BDB013071.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013071/BDB013071.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013071/BDB013071.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013071/BDB013071.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291754 IC50 377 nM Moderate DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291754 IC50 182 nM Moderate DOI: 10.7270/Q24T6MD7 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291754 IC50 377 nM Moderate DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291754 IC50 182 nM Moderate DOI: 10.7270/Q29W0JNH 1