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BDBM50241653

E3L049512
Internal ID: BDB049512
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049512/BDB049512.sdf
Basic Properties
Compound ID
E3L049512
Internal ID
BDB049512
Molecular formula
C21H27FN2O2S
Molecular weight
390.524000
Exact mass
390.177727
XLogP
3.0672
TPSA
40.6200
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
Ki unknown 290.00000000 nM
3 activity record(s) imported
InChIKey
NLDUIPOKJBPSQV-PZJWPPBQSA-N
SMILES
Cc1cccc(F)c1CN1C[C@@H](N(C)C)[C@H](c2ccc(S(C)(=O)=O)cc2)C1
Aliases
BDBM50241653 (preferred) (3S,4R)-1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-(4-methylsulfonylphenyl)pyrrolidin-3-amine (source_name) BDBM50241653 (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:BDBM50241653 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50241653 Open - 10.1021/acs.jmedchem.7b00576 PMID: 28926243
PubChem CID137654472 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(F)c1CN1C[C@@H](N(C)C)[C@H](c2ccc(S(C)(=O)=O)cc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049512/BDB049512.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049512/BDB049512.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049512/BDB049512.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049512/BDB049512.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049512/BDB049512.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50241653 Kd 1400 nM Low DOI: 10.1021/acs.jmedchem.7b00576
PMID: 28926243 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50241653 Kd 940 nM Moderate DOI: 10.1021/acs.jmedchem.7b00576
PMID: 28926243 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50241653 Ki 290 nM Moderate DOI: 10.1021/acs.jmedchem.7b00576
PMID: 28926243 		1