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US11207325, Example 110

E3L023018
Internal ID: BDB023018
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB023018/BDB023018.sdf
Basic Properties
Compound ID
E3L023018
Internal ID
BDB023018
Molecular formula
C28H33N7O2
Molecular weight
499.619000
Exact mass
499.269573
XLogP
3.3702
TPSA
100.7000
HBA / HBD
8 / 2
Rotatable bonds
9
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 9.30000000 nM
3 activity record(s) imported
InChIKey
LYOFYQHRLNMKFX-UHFFFAOYSA-N
SMILES
OCCC1CCN(CCc2ccc(-c3cnc(NCc4cccc5c4CCO5)n4cnnc34)cn2)CC1
Aliases
BDBM531187 (preferred) US11207325, Example 110 (source_name) BDBM531187 (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:BDBM531187 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM531187 Open - 10.7270/Q29W0JNH
PubChem CID155206297 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready OCCC1CCN(CCc2ccc(-c3cnc(NCc4cccc5c4CCO5)n4cnnc34)cn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023018/BDB023018.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023018/BDB023018.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023018/BDB023018.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023018/BDB023018.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023018/BDB023018.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM531187 IC50 9.3 nM Very high DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM531187 IC50 124 nM Moderate DOI: 10.7270/Q29W0JNH 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM531187 IC50 15 nM High DOI: 10.7270/Q29W0JNH 1