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US9580437, Example 242

E3L013242
Internal ID: BDB013242
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013242/BDB013242.sdf
Basic Properties
Compound ID
E3L013242
Internal ID
BDB013242
Molecular formula
C20H17FN6O2
Molecular weight
392.394000
Exact mass
392.139702
XLogP
2.6717
TPSA
97.4600
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 14.00000000 nM
6 activity record(s) imported
InChIKey
PHHIHVIOVGUMSY-UHFFFAOYSA-N
SMILES
Cc1ncccc1-c1cnc(NCc2c(F)ccc3c2C(O)CO3)n2cnnc12
Aliases
BDBM291927 (preferred) US9580437, Example 242 (source_name) BDBM291927 (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:BDBM291927 medium
; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291927 Open - 10.7270/Q29W0JNH; 10.7270/Q24T6MD7
PubChem CID121433108 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncccc1-c1cnc(NCc2c(F)ccc3c2C(O)CO3)n2cnnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013242/BDB013242.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013242/BDB013242.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013242/BDB013242.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013242/BDB013242.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013242/BDB013242.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291927 IC50 14 nM High DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291927 IC50 50 nM High DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291927 IC50 63 nM High DOI: 10.7270/Q24T6MD7 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291927 IC50 63 nM High DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291927 IC50 14 nM High DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291927 IC50 50 nM High DOI: 10.7270/Q29W0JNH 1