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US9580437, Example 65

E3L013067
Internal ID: BDB013067
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013067/BDB013067.sdf
Basic Properties
Compound ID
E3L013067
Internal ID
BDB013067
Molecular formula
C22H20N6O
Molecular weight
384.443000
Exact mass
384.169859
XLogP
3.6107
TPSA
77.2300
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 6
Activity summary
IC50 unknown 18.00000000 nM
6 activity record(s) imported
InChIKey
ONDFGEDYOOIJBZ-UHFFFAOYSA-N
SMILES
c1cc(CNc2ncc(-c3ccc(C4CC4)nc3)c3nncn23)c2c(c1)OCC2
Aliases
BDBM291750 (preferred) US9580437, Example 65 (source_name) BDBM291750 (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:BDBM291750 medium
; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291750 Open - 10.7270/Q29W0JNH; 10.7270/Q24T6MD7
PubChem CID121432959 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1cc(CNc2ncc(-c3ccc(C4CC4)nc3)c3nncn23)c2c(c1)OCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013067/BDB013067.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013067/BDB013067.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013067/BDB013067.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013067/BDB013067.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013067/BDB013067.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291750 IC50 18 nM High DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291750 IC50 110 nM Moderate DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291750 IC50 20 nM High DOI: 10.7270/Q24T6MD7 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291750 IC50 110 nM Moderate DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291750 IC50 20 nM High DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291750 IC50 18 nM High DOI: 10.7270/Q29W0JNH 1