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BDBM50235648

E3L049230
Internal ID: BDB049230
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049230/BDB049230.sdf
Basic Properties
Compound ID
E3L049230
Internal ID
BDB049230
Molecular formula
C26H35FN4O
Molecular weight
438.591000
Exact mass
438.279490
XLogP
3.3322
TPSA
30.0300
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
Ki unknown 2.60000000 nM
3 activity record(s) imported
InChIKey
DLECKXZKHFEHCC-RSXGOPAZSA-N
SMILES
CC(=O)N1CCN(c2ccc([C@H]3CN(Cc4c(C)cccc4F)C[C@@H]3N(C)C)cc2)CC1
Aliases
BDBM50235648 (preferred) 1-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethanone (source_name) BDBM50235648 (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:BDBM50235648 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50235648 Open - 10.1016/j.bmcl.2017.02.030; 10.1021/acs.jmedchem.7b00576 PMID: 28254486; 28926243
PubChem CID137646443 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCN(c2ccc([C@H]3CN(Cc4c(C)cccc4F)C[C@@H]3N(C)C)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049230/BDB049230.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049230/BDB049230.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049230/BDB049230.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049230/BDB049230.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049230/BDB049230.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50235648 Kd 20 nM High DOI: 10.1021/acs.jmedchem.7b00576
PMID: 28926243 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50235648 Ki 3 nM Very high DOI: 10.1021/acs.jmedchem.7b00576
PMID: 28926243 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50235648 Ki 2.6 nM Very high DOI: 10.1016/j.bmcl.2017.02.030
PMID: 28254486 		1