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US9580437, Example 22

E3L013024
Internal ID: BDB013024
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013024/BDB013024.sdf
Basic Properties
Compound ID
E3L013024
Internal ID
BDB013024
Molecular formula
C24H26N6O
Molecular weight
414.513000
Exact mass
414.216809
XLogP
3.7884
TPSA
67.5800
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 1820.00000000 nM
4 activity record(s) imported
InChIKey
FWQKPURJIPOXGA-UHFFFAOYSA-N
SMILES
CC1Cc2c(CNc3ncc(-c4ccc(CN(C)C)cc4)c4nncn34)cccc2O1
Aliases
BDBM291707 (preferred) US9580437, Example 22 (source_name) BDBM291707 (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:BDBM291707 medium
; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291707 Open - 10.7270/Q29W0JNH; 10.7270/Q24T6MD7
PubChem CID121432826 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1Cc2c(CNc3ncc(-c4ccc(CN(C)C)cc4)c4nncn34)cccc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013024/BDB013024.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013024/BDB013024.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013024/BDB013024.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013024/BDB013024.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013024/BDB013024.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291707 IC50 1820 nM Low DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291707 IC50 1982 nM Low DOI: 10.7270/Q24T6MD7 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291707 IC50 1982 nM Low DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291707 IC50 1820 nM Low DOI: 10.7270/Q29W0JNH 1