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US9580437, Example 77

E3L013079
Internal ID: BDB013079
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013079/BDB013079.sdf
Basic Properties
Compound ID
E3L013079
Internal ID
BDB013079
Molecular formula
C23H24N8O
Molecular weight
428.500000
Exact mass
428.207307
XLogP
2.1429
TPSA
92.5000
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 6
Activity summary
IC50 unknown 22.00000000 nM
6 activity record(s) imported
InChIKey
RJLVYDCJWDKSOB-UHFFFAOYSA-N
SMILES
c1cc(CNc2ncc(-c3cncc(N4CCNCC4)c3)c3nncn23)c2c(c1)OCC2
Aliases
BDBM291762 (preferred) US9580437, Example 77 (source_name) BDBM291762 (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:BDBM291762 medium
; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291762 Open - 10.7270/Q29W0JNH; 10.7270/Q24T6MD7
PubChem CID121432870 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1cc(CNc2ncc(-c3cncc(N4CCNCC4)c3)c3nncn23)c2c(c1)OCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013079/BDB013079.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013079/BDB013079.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013079/BDB013079.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013079/BDB013079.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013079/BDB013079.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291762 IC50 22 nM High DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291762 IC50 581 nM Moderate DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291762 IC50 52 nM High DOI: 10.7270/Q24T6MD7 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291762 IC50 22 nM High DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291762 IC50 581 nM Moderate DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291762 IC50 52 nM High DOI: 10.7270/Q29W0JNH 1