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BDBM50410555

E3L055370
Internal ID: BDB055370
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB055370/BDB055370.sdf
Basic Properties
Compound ID
E3L055370
Internal ID
BDB055370
Molecular formula
C35H60N9O6+
Molecular weight
702.922000
Exact mass
702.466107
XLogP
0.1846
TPSA
230.6200
HBA / HBD
8 / 8
Rotatable bonds
23
Heavy atoms / rings
50 / 1
Activity summary
Kd unknown 8820.00000000 nM
1 activity record(s) imported
InChIKey
CUERGQICWDVIQF-CISYKLKFSA-O
SMILES
C=C(C)CC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OC
Aliases
BDBM50410555 (preferred) BDBM50410555 (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:BDBM50410555 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50410555 Open - 10.7270/Q2G73JZP PMID: 34351144
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C(C)CC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055370/BDB055370.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055370/BDB055370.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055370/BDB055370.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055370/BDB055370.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055370/BDB055370.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50410555 Kd 8820 nM Low DOI: 10.7270/Q2G73JZP
PMID: 34351144 		1