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US9580437, Example 130

E3L013132
Internal ID: BDB013132
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013132/BDB013132.sdf
Basic Properties
Compound ID
E3L013132
Internal ID
BDB013132
Molecular formula
C25H24FN7O2
Molecular weight
473.512000
Exact mass
473.197551
XLogP
3.4168
TPSA
97.5400
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 1.30000000 nM
6 activity record(s) imported
InChIKey
WZZICXXQMQLPFR-UHFFFAOYSA-N
SMILES
Cc1cc(C(=O)N2CCCC2)ncc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
Aliases
BDBM291815 (preferred) US9580437, Example 130 (source_name) BDBM291815 (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:BDBM291815 medium
; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291815 Open - 10.7270/Q29W0JNH; 10.7270/Q24T6MD7
PubChem CID121433071 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C(=O)N2CCCC2)ncc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013132/BDB013132.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013132/BDB013132.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013132/BDB013132.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013132/BDB013132.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013132/BDB013132.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291815 IC50 1.3 nM Very high DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291815 IC50 14 nM High DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291815 IC50 5 nM Very high DOI: 10.7270/Q24T6MD7 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291815 IC50 5 nM Very high DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291815 IC50 1.3 nM Very high DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291815 IC50 14 nM High DOI: 10.7270/Q29W0JNH 1