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BDBM50282114

E3L050908
Internal ID: BDB050908
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB050908/BDB050908.sdf
Basic Properties
Compound ID
E3L050908
Internal ID
BDB050908
Molecular formula
C74H121N24O20+
Molecular weight
1666.930000
Exact mass
1665.918349
XLogP
-8.0499
TPSA
749.1400
HBA / HBD
22 / 26
Rotatable bonds
57
Heavy atoms / rings
118 / 2
Activity summary
Kd unknown 3000.00000000 nM
1 activity record(s) imported
InChIKey
LZHAAGDVOJKNJU-QZPDNNCWSA-O
SMILES
CC(C)C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)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)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
Aliases
BDBM50282114 (preferred) H-Arg-Leu-Gln-Ala-Gln-Arg-Lys(Me3)-Phe-Ala-Gln-Ser-Gln-Tyr-OH (source_name) BDBM50282114 (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:BDBM50282114 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50282114 Open - 10.1016/j.ejmech.2017.04.047 PMID: 28478342
PubChem CID145956390 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CC(C)C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)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)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050908/BDB050908.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050908/BDB050908.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050908/BDB050908.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050908/BDB050908.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050908/BDB050908.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50282114 Kd 3000 nM Low DOI: 10.1016/j.ejmech.2017.04.047
PMID: 28478342 		1