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A-395N

E3L010473
Internal ID: BDB010473
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB010473/BDB010473.sdf
Basic Properties
Compound ID
E3L010473
Internal ID
BDB010473
Molecular formula
C24H34N4O2S
Molecular weight
442.629000
Exact mass
442.240247
XLogP
2.2978
TPSA
47.1000
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 1318.00000000 nM
3 activity record(s) imported
InChIKey
VEABDKBNQNHHCB-BJKOFHAPSA-N
SMILES
CN(C)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
Aliases
BDBM223989 (preferred) A-395N (source_name) BDBM223989 (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:BDBM223989 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM223989 Open - 10.1038/nchembio.2306 PMID: 28135237
PubChem CID123132222 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010473/BDB010473.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010473/BDB010473.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010473/BDB010473.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010473/BDB010473.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010473/BDB010473.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM223989 IC50 >50000 nM Low DOI: 10.1038/nchembio.2306
PMID: 28135237 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM223989 IC50 1318 nM Low DOI: 10.1038/nchembio.2306
PMID: 28135237 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM223989 Ki 1830 nM Low DOI: 10.1038/nchembio.2306
PMID: 28135237 		1