< Back to small molecule database

BDBM50235630

E3L049212
Internal ID: BDB049212
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049212/BDB049212.sdf
Basic Properties
Compound ID
E3L049212
Internal ID
BDB049212
Molecular formula
C27H36FN3O2S
Molecular weight
485.669000
Exact mass
485.251227
XLogP
4.0611
TPSA
43.8600
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
Ki unknown 0.30000000 nM
3 activity record(s) imported
InChIKey
ZPYZUHUGHFFSDX-JUNJKAAPSA-N
SMILES
CN(C)[C@H]1CC(C2CCc3cccc(F)c32)C[C@@H]1c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
Aliases
BDBM50235630 (preferred) trans-(1S,2R)-4-(7-fluoro-2,3-dihydro-1H-inden-1-yl)-N,N-dimethyl-2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]cyclopentan-1-amine (source_name) BDBM50235630 (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:BDBM50235630 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50235630 Open - 10.1016/j.bmcl.2017.02.030 PMID: 28254486
PubChem CID137655616 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)[C@H]1CC(C2CCc3cccc(F)c32)C[C@@H]1c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049212/BDB049212.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049212/BDB049212.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049212/BDB049212.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049212/BDB049212.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049212/BDB049212.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50235630 IC50 44 nM High DOI: 10.1016/j.bmcl.2017.02.030
PMID: 28254486 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50235630 IC50 57 nM High DOI: 10.1016/j.bmcl.2017.02.030
PMID: 28254486 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50235630 Ki 0.3 nM Very high DOI: 10.1016/j.bmcl.2017.02.030
PMID: 28254486 		1