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BDBM50231865

E3L049088
Internal ID: BDB049088
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049088/BDB049088.sdf
Basic Properties
Compound ID
E3L049088
Internal ID
BDB049088
Molecular formula
C27H34FN5S
Molecular weight
479.669000
Exact mass
479.251895
XLogP
4.4468
TPSA
25.8500
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 30.00000000 nM
2 activity record(s) imported
InChIKey
ASSQYKLXOWFGHS-RSXGOPAZSA-N
SMILES
Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(c4nccs4)CC3)cc2)[C@@H](N(C)C)C1
Aliases
BDBM50231865 (preferred) (3R,4S)-1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-[4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]pyrrolidin-3-amine (source_name) BDBM50231865 (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:BDBM50231865 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50231865 Open - 10.1021/acsmedchemlett.7b00054 PMID: 28435537
PubChem CID137657149 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(c4nccs4)CC3)cc2)[C@@H](N(C)C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049088/BDB049088.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049088/BDB049088.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049088/BDB049088.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049088/BDB049088.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049088/BDB049088.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50231865 IC50 30 nM High DOI: 10.1021/acsmedchemlett.7b00054
PMID: 28435537 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50231865 IC50 40 nM High DOI: 10.1021/acsmedchemlett.7b00054
PMID: 28435537 		1