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BDBM50410559

E3L055372
Internal ID: BDB055372
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB055372/BDB055372.sdf
Basic Properties
Compound ID
E3L055372
Internal ID
BDB055372
Molecular formula
C34H55N5O5
Molecular weight
613.844000
Exact mass
613.420320
XLogP
3.2454
TPSA
139.8700
HBA / HBD
6 / 5
Rotatable bonds
17
Heavy atoms / rings
44 / 3
Activity summary
Kd unknown 680.00000000 nM
1 activity record(s) imported
InChIKey
GMLAUNMVUXSOGB-WPMUBMLPSA-N
SMILES
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN(C)C(C)C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1)C(=O)O
Aliases
BDBM50410559 (preferred) BDBM50410559 (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:BDBM50410559 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50410559 Open - 10.7270/Q2G73JZP PMID: 34351144
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN(C)C(C)C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055372/BDB055372.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055372/BDB055372.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055372/BDB055372.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055372/BDB055372.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055372/BDB055372.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50410559 Kd 680 nM Moderate DOI: 10.7270/Q2G73JZP
PMID: 34351144 		1