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BDBM50231880

E3L049103
Internal ID: BDB049103
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049103/BDB049103.sdf
Basic Properties
Compound ID
E3L049103
Internal ID
BDB049103
Molecular formula
C31H39FN4O2S
Molecular weight
550.744000
Exact mass
550.277776
XLogP
4.3938
TPSA
47.1000
HBA / HBD
6 / 0
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 70.00000000 nM
2 activity record(s) imported
InChIKey
XFZIMBVDLIJBNE-OFSOJUDTSA-N
SMILES
Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(c4ccccc4S(C)(=O)=O)CC3)cc2)[C@@H](N(C)C)C1
Aliases
BDBM50231880 (preferred) (3R,4S)-1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-[4-[4-(2-methylsulfonylphenyl)piperazin-1-yl]phenyl]pyrrolidin-3-amine (source_name) BDBM50231880 (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:BDBM50231880 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50231880 Open - 10.1021/acsmedchemlett.7b00054 PMID: 28435537
PubChem CID137640714 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(c4ccccc4S(C)(=O)=O)CC3)cc2)[C@@H](N(C)C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049103/BDB049103.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049103/BDB049103.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049103/BDB049103.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049103/BDB049103.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049103/BDB049103.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50231880 IC50 70 nM High DOI: 10.1021/acsmedchemlett.7b00054
PMID: 28435537 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50231880 IC50 190 nM Moderate DOI: 10.1021/acsmedchemlett.7b00054
PMID: 28435537 		1