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BDBM50562608

E3L060638
Internal ID: BDB060638
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB060638/BDB060638.sdf
Basic Properties
Compound ID
E3L060638
Internal ID
BDB060638
Molecular formula
C24H28FN3
Molecular weight
377.507000
Exact mass
377.226726
XLogP
4.3343
TPSA
11.4100
HBA / HBD
2 / 0
Rotatable bonds
3
Heavy atoms / rings
28 / 5
Activity summary
Ki unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
XAWMNFFOVCNWGF-QREQTRJTSA-N
SMILES
CN(C)[C@H]1CN(C2CCc3cccc(F)c32)C[C@@H]1c1cn(C)c2ccccc12
Aliases
BDBM50562608 (preferred) (3R,4S)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine (source_name) BDBM50562608 (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:BDBM50562608 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50562608 Open - 10.1021/acs.jmedchem.0c01344 PMID: 33283516
PubChem CID132085664 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)[C@H]1CN(C2CCc3cccc(F)c32)C[C@@H]1c1cn(C)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060638/BDB060638.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060638/BDB060638.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060638/BDB060638.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060638/BDB060638.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060638/BDB060638.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50562608 Ki 11 nM High DOI: 10.1021/acs.jmedchem.0c01344
PMID: 33283516 		1