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BDBM50231831

E3L049056
Internal ID: BDB049056
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049056/BDB049056.sdf
Basic Properties
Compound ID
E3L049056
Internal ID
BDB049056
Molecular formula
C30H36F2N4O2S
Molecular weight
554.707000
Exact mass
554.252704
XLogP
4.3137
TPSA
47.1000
HBA / HBD
5 / 0
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 40.00000000 nM
2 activity record(s) imported
InChIKey
OVVCKHWAFREJPO-DGPALRBDSA-N
SMILES
Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)cc2)[C@@H](N(C)C)C1
Aliases
BDBM50231831 (preferred) (3R,4S)-1-[(2-fluoro-6-methylphenyl)methyl]-4-[4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine (source_name) BDBM50231831 (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:BDBM50231831 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50231831 Open - 10.1021/acsmedchemlett.7b00054 PMID: 28435537
PubChem CID137642207 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)cc2)[C@@H](N(C)C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049056/BDB049056.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049056/BDB049056.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049056/BDB049056.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049056/BDB049056.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049056/BDB049056.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50231831 IC50 50 nM High DOI: 10.1021/acsmedchemlett.7b00054
PMID: 28435537 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50231831 IC50 40 nM High DOI: 10.1021/acsmedchemlett.7b00054
PMID: 28435537 		1