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BDBM50644206

E3L064976
Internal ID: BDB064976
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB064976/BDB064976.sdf
Basic Properties
Compound ID
E3L064976
Internal ID
BDB064976
Molecular formula
C39H41N11O6
Molecular weight
759.828000
Exact mass
759.324128
XLogP
2.5281
TPSA
199.4100
HBA / HBD
13 / 4
Rotatable bonds
14
Heavy atoms / rings
56 / 8
Activity summary
Kd unknown 190.00000000 nM
1 activity record(s) imported
InChIKey
XWEAJJXKEDCFNU-UHFFFAOYSA-N
SMILES
O=C(CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCN1CCN(c2ccc(-c3cnc(NCc4ccco4)n4cnnc34)cc2)CC1
Aliases
BDBM50644206 (preferred) BDBM50644206 (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:BDBM50644206 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50644206 Open - 10.7270/Q2154NP0 PMID: 38607318
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCN1CCN(c2ccc(-c3cnc(NCc4ccco4)n4cnnc34)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064976/BDB064976.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064976/BDB064976.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064976/BDB064976.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064976/BDB064976.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064976/BDB064976.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50644206 Kd 190 nM Moderate DOI: 10.7270/Q2154NP0
PMID: 38607318 		1