< Back to small molecule database

US9580437, Example 162

E3L013164
Internal ID: BDB013164
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013164/BDB013164.sdf
Basic Properties
Compound ID
E3L013164
Internal ID
BDB013164
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 5.70000000 nM
6 activity record(s) imported
InChIKey
IOKDMBPWICKAAP-UHFFFAOYSA-N
SMILES
Fc1ccc2c(c1CNc1ncc(-c3ccncc3Cl)c3nncn13)CCO2
Aliases
BDBM291847 (preferred) US9580437, Example 162 (source_name) BDBM291847 (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:BDBM291847 medium
; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291847 Open - 10.7270/Q29W0JNH; 10.7270/Q24T6MD7
PubChem CID121433004 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Fc1ccc2c(c1CNc1ncc(-c3ccncc3Cl)c3nncn13)CCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013164/BDB013164.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013164/BDB013164.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013164/BDB013164.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013164/BDB013164.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013164/BDB013164.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291847 IC50 5.7 nM Very high DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291847 IC50 27 nM High DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291847 IC50 21 nM High DOI: 10.7270/Q24T6MD7 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291847 IC50 21 nM High DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291847 IC50 5.7 nM Very high DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291847 IC50 27 nM High DOI: 10.7270/Q29W0JNH 1