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BDBM50594944

E3L062252
Internal ID: BDB062252
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB062252/BDB062252.sdf
Basic Properties
Compound ID
E3L062252
Internal ID
BDB062252
Molecular formula
C26H35FN4O2S
Molecular weight
486.657000
Exact mass
486.246476
XLogP
2.9242
TPSA
47.1000
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
Ki unknown 0.30000000 nM
2 activity record(s) imported
InChIKey
REVJNSVNICWODC-DEWJTGPOSA-N
SMILES
CN(C)[C@@H]1CN(C2CCc3cccc(F)c32)C[C@H]1c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
Aliases
BDBM50594944 (preferred) (3S,4R)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)-N,N-dimethyl-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolidin-3-amine (source_name) BDBM50594944 (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:BDBM50594944 medium
; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594944 Open - 10.7270/Q2DN4921 PMID: 35093670
PubChem CID132085619 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]1c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062252/BDB062252.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062252/BDB062252.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062252/BDB062252.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062252/BDB062252.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062252/BDB062252.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM50594944 IC50 18 nM High DOI: 10.7270/Q2DN4921
PMID: 35093670 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50594944 Ki 0.3 nM Very high DOI: 10.7270/Q2DN4921
PMID: 35093670 		1