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US9580437, Example 17

E3L013019
Internal ID: BDB013019
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013019/BDB013019.sdf
Basic Properties
Compound ID
E3L013019
Internal ID
BDB013019
Molecular formula
C19H16N6O
Molecular weight
344.378000
Exact mass
344.138559
XLogP
2.7333
TPSA
77.2300
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
26 / 5
Activity summary
IC50 unknown 12.00000000 nM
6 activity record(s) imported
InChIKey
ADDFHWGEAOKELS-UHFFFAOYSA-N
SMILES
c1cc(CNc2ncc(-c3ccncc3)c3nncn23)c2c(c1)OCC2
Aliases
BDBM291702 (preferred) US9580437, Example 17 (source_name) BDBM291702 (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:BDBM291702 medium
; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291702 Open - 10.7270/Q29W0JNH; 10.7270/Q24T6MD7
PubChem CID121432828 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1cc(CNc2ncc(-c3ccncc3)c3nncn23)c2c(c1)OCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013019/BDB013019.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013019/BDB013019.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013019/BDB013019.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013019/BDB013019.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013019/BDB013019.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291702 IC50 32 nM High DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291702 IC50 12 nM High DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291702 IC50 17 nM High DOI: 10.7270/Q24T6MD7 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291702 IC50 12 nM High DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291702 IC50 17 nM High DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291702 IC50 32 nM High DOI: 10.7270/Q29W0JNH 1