< Back to small molecule database

US9580437, Example 186

E3L013187
Internal ID: BDB013187
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013187/BDB013187.sdf
Basic Properties
Compound ID
E3L013187
Internal ID
BDB013187
Molecular formula
C22H24FN7O2
Molecular weight
437.479000
Exact mass
437.197551
XLogP
2.6715
TPSA
102.3900
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 3.50000000 nM
6 activity record(s) imported
InChIKey
PZMYACQKVABGEK-GFCCVEGCSA-N
SMILES
Cc1nn(C[C@@H](C)O)c(C)c1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
Aliases
BDBM291871 (preferred) US9580437, Example 186 (source_name) BDBM291871 (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:BDBM291871 medium
; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291871 Open - 10.7270/Q29W0JNH; 10.7270/Q24T6MD7
PubChem CID126626242 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(C[C@@H](C)O)c(C)c1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013187/BDB013187.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013187/BDB013187.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013187/BDB013187.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013187/BDB013187.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013187/BDB013187.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291871 IC50 3.5 nM Very high DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291871 IC50 6 nM Very high DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291871 IC50 6.8 nM Very high DOI: 10.7270/Q24T6MD7 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291871 IC50 6.8 nM Very high DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291871 IC50 6 nM Very high DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291871 IC50 3.5 nM Very high DOI: 10.7270/Q29W0JNH 1