< Back to small molecule database

BDBM50235644

E3L049226
Internal ID: BDB049226
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049226/BDB049226.sdf
Basic Properties
Compound ID
E3L049226
Internal ID
BDB049226
Molecular formula
C28H36FN5O
Molecular weight
477.628000
Exact mass
477.290389
XLogP
3.4338
TPSA
34.9600
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
Ki unknown 0.74000000 nM
3 activity record(s) imported
InChIKey
XHEHKTJNMBWBPE-BVAGGSTKSA-N
SMILES
Cc1cccc(F)c1CN1C[C@H](c2cn(C)c3c(N4CCN(C)C(=O)C4)cccc23)[C@@H](N(C)C)C1
Aliases
BDBM50235644 (preferred) 4-[3-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]-1-methylindol-7-yl]-1-methylpiperazin-2-one (source_name) BDBM50235644 (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:BDBM50235644 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50235644 Open - 10.1016/j.bmcl.2017.02.030 PMID: 28254486
PubChem CID137631673 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(F)c1CN1C[C@H](c2cn(C)c3c(N4CCN(C)C(=O)C4)cccc23)[C@@H](N(C)C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049226/BDB049226.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049226/BDB049226.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049226/BDB049226.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049226/BDB049226.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049226/BDB049226.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50235644 IC50 190 nM Moderate DOI: 10.1016/j.bmcl.2017.02.030
PMID: 28254486 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50235644 IC50 100 nM High DOI: 10.1016/j.bmcl.2017.02.030
PMID: 28254486 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50235644 Ki 0.74 nM Very high DOI: 10.1016/j.bmcl.2017.02.030
PMID: 28254486 		1