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US9580437, Example 97

E3L013099
Internal ID: BDB013099
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013099/BDB013099.sdf
Basic Properties
Compound ID
E3L013099
Internal ID
BDB013099
Molecular formula
C25H26N8O3
Molecular weight
486.536000
Exact mass
486.212787
XLogP
2.6217
TPSA
110.0100
HBA / HBD
9 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 6.10000000 nM
6 activity record(s) imported
InChIKey
BVWYYZMMLLMIQW-UHFFFAOYSA-N
SMILES
COC(=O)N1CCN(c2ccc(-c3cnc(NCc4cccc5c4CCO5)n4cnnc34)cn2)CC1
Aliases
BDBM291782 (preferred) US9580437, Example 97 (source_name) BDBM291782 (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:BDBM291782 medium
; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291782 Open - 10.7270/Q29W0JNH; 10.7270/Q24T6MD7
PubChem CID121432876 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1CCN(c2ccc(-c3cnc(NCc4cccc5c4CCO5)n4cnnc34)cn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013099/BDB013099.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013099/BDB013099.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013099/BDB013099.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013099/BDB013099.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013099/BDB013099.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291782 IC50 183 nM Moderate DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291782 IC50 6.1 nM Very high DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291782 IC50 8.6 nM Very high DOI: 10.7270/Q24T6MD7 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291782 IC50 6.1 nM Very high DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291782 IC50 8.6 nM Very high DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM291782 IC50 183 nM Moderate DOI: 10.7270/Q29W0JNH 1