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BDBM50241655

E3L049513
Internal ID: BDB049513
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049513/BDB049513.sdf
Basic Properties
Compound ID
E3L049513
Internal ID
BDB049513
Molecular formula
C27H35FN4O
Molecular weight
450.602000
Exact mass
450.279490
XLogP
3.5111
TPSA
30.0300
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
Ki unknown 3.00000000 nM
3 activity record(s) imported
InChIKey
HONKOMBKMLYRBQ-ARMFNRFLSA-N
SMILES
CC(=O)N1CCN(c2ccc([C@H]3CN([C@@H]4CCc5cccc(F)c54)C[C@@H]3N(C)C)cc2)CC1
Aliases
BDBM50241655 (preferred) 1-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(1R)-7-fluoro-2,3-dihydro-1H-inden-1-yl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethanone (source_name) BDBM50241655 (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:BDBM50241655 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50241655 Open - 10.1021/acs.jmedchem.7b00576 PMID: 28926243
PubChem CID132085621 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([C@@H]4CCc5cccc(F)c54)C[C@@H]3N(C)C)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049513/BDB049513.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049513/BDB049513.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049513/BDB049513.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049513/BDB049513.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049513/BDB049513.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50241655 Kd 100 nM High DOI: 10.1021/acs.jmedchem.7b00576
PMID: 28926243 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50241655 Kd 1140 nM Low DOI: 10.1021/acs.jmedchem.7b00576
PMID: 28926243 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50241655 Ki 3 nM Very high DOI: 10.1021/acs.jmedchem.7b00576
PMID: 28926243 		1