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US9580437, Example 174

E3L013175
Internal ID: BDB013175
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013175/BDB013175.sdf
Basic Properties
Compound ID
E3L013175
Internal ID
BDB013175
Molecular formula
C19H16FN7O2
Molecular weight
393.382000
Exact mass
393.134951
XLogP
2.2760
TPSA
99.3500
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 4.20000000 nM
6 activity record(s) imported
InChIKey
HMTITUFTVCNPRK-UHFFFAOYSA-N
SMILES
COc1ncc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cn1
Aliases
BDBM291859 (preferred) US9580437, Example 174 (source_name) BDBM291859 (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:BDBM291859 medium
; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291859 Open - 10.7270/Q29W0JNH; 10.7270/Q24T6MD7
PubChem CID121433005 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013175/BDB013175.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013175/BDB013175.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013175/BDB013175.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013175/BDB013175.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013175/BDB013175.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291859 IC50 4.2 nM Very high DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291859 IC50 4.7 nM Very high DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291859 IC50 6.2 nM Very high DOI: 10.7270/Q24T6MD7 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291859 IC50 6.2 nM Very high DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291859 IC50 4.7 nM Very high DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291859 IC50 4.2 nM Very high DOI: 10.7270/Q29W0JNH 1