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US9580437, Example 95

E3L013097
Internal ID: BDB013097
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013097/BDB013097.sdf
Basic Properties
Compound ID
E3L013097
Internal ID
BDB013097
Molecular formula
C22H21N7O2
Molecular weight
415.457000
Exact mass
415.175673
XLogP
2.4351
TPSA
97.5400
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 5.20000000 nM
6 activity record(s) imported
InChIKey
WWHYMGYUZYXMOK-UHFFFAOYSA-N
SMILES
CN(C)C(=O)c1ccc(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)cn1
Aliases
BDBM291780 (preferred) US9580437, Example 95 (source_name) BDBM291780 (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:BDBM291780 medium
; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291780 Open - 10.7270/Q29W0JNH; 10.7270/Q24T6MD7
PubChem CID121432944 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)c1ccc(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013097/BDB013097.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013097/BDB013097.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013097/BDB013097.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013097/BDB013097.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013097/BDB013097.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291780 IC50 5.2 nM Very high DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291780 IC50 158 nM Moderate DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291780 IC50 13 nM High DOI: 10.7270/Q24T6MD7 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291780 IC50 158 nM Moderate DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291780 IC50 13 nM High DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291780 IC50 5.2 nM Very high DOI: 10.7270/Q29W0JNH 1