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BDBM50562607

E3L060637
Internal ID: BDB060637
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB060637/BDB060637.sdf
Basic Properties
Compound ID
E3L060637
Internal ID
BDB060637
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
Ki unknown 1830.00000000 nM
1 activity record(s) imported
InChIKey
VEABDKBNQNHHCB-RPWUZVMVSA-N
SMILES
CN(C)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
Aliases
BDBM50562607 (preferred) (3R,4S)-1-benzyl-N,N-dimethyl-4-(4-(4-(methylsulfonyl)piperazin-1-yl)phenyl)pyrrolidin-3-amine (source_name) BDBM50562607 (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:BDBM50562607 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50562607 Open - 10.1021/acs.jmedchem.0c01344 PMID: 33283516
PubChem CID123132214 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/BDB060637/BDB060637.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060637/BDB060637.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060637/BDB060637.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060637/BDB060637.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060637/BDB060637.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50562607 Ki 1830 nM Low DOI: 10.1021/acs.jmedchem.0c01344
PMID: 33283516 		1