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US9580437, Example 124

E3L013126
Internal ID: BDB013126
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013126/BDB013126.sdf
Basic Properties
Compound ID
E3L013126
Internal ID
BDB013126
Molecular formula
C19H14ClFN6O
Molecular weight
396.813000
Exact mass
396.090165
XLogP
3.5258
TPSA
77.2300
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 6.00000000 nM
6 activity record(s) imported
InChIKey
LEFIDTXWZIANAM-UHFFFAOYSA-N
SMILES
Fc1ccc2c(c1CNc1ncc(-c3cnccc3Cl)c3nncn13)CCO2
Aliases
BDBM291809 (preferred) US9580437, Example 124 (source_name) BDBM291809 (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:BDBM291809 medium
; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291809 Open - 10.7270/Q29W0JNH; 10.7270/Q24T6MD7
PubChem CID121432969 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Fc1ccc2c(c1CNc1ncc(-c3cnccc3Cl)c3nncn13)CCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013126/BDB013126.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013126/BDB013126.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013126/BDB013126.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013126/BDB013126.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013126/BDB013126.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291809 IC50 6 nM Very high DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291809 IC50 15 nM High DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291809 IC50 10 nM Very high DOI: 10.7270/Q24T6MD7 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291809 IC50 10 nM Very high DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291809 IC50 6 nM Very high DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291809 IC50 15 nM High DOI: 10.7270/Q29W0JNH 1