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BDBM50644207

E3L064977
Internal ID: BDB064977
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB064977/BDB064977.sdf
Basic Properties
Compound ID
E3L064977
Internal ID
BDB064977
Molecular formula
C54H70N12O6S
Molecular weight
1015.299000
Exact mass
1014.526199
XLogP
6.5964
TPSA
215.4600
HBA / HBD
14 / 5
Rotatable bonds
23
Heavy atoms / rings
73 / 8
Activity summary
Kd unknown 3000.00000000 nM
1 activity record(s) imported
InChIKey
USALWZWDTMQMFR-XXZNOAOZSA-N
SMILES
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCNC(=O)CCCCN2CCN(c3ccc(-c4cnc(NCc5ccco5)n5cnnc45)cc3)CC2)C(C)(C)C)cc1
Aliases
BDBM50644207 (preferred) BDBM50644207 (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:BDBM50644207 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50644207 Open - 10.7270/Q2154NP0 PMID: 38607318
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCNC(=O)CCCCN2CCN(c3ccc(-c4cnc(NCc5ccco5)n5cnnc45)cc3)CC2)C(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064977/BDB064977.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064977/BDB064977.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064977/BDB064977.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064977/BDB064977.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064977/BDB064977.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50644207 Kd 3000 nM Low DOI: 10.7270/Q2154NP0
PMID: 38607318 		1