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BDBM50231866

E3L049089
Internal ID: BDB049089
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049089/BDB049089.sdf
Basic Properties
Compound ID
E3L049089
Internal ID
BDB049089
Molecular formula
C28H35FN6
Molecular weight
474.628000
Exact mass
474.290723
XLogP
3.7803
TPSA
38.7400
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 30.00000000 nM
2 activity record(s) imported
InChIKey
KYPOWZHVHUPAKR-VPUSJEBWSA-N
SMILES
Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(c4ncccn4)CC3)cc2)[C@@H](N(C)C)C1
Aliases
BDBM50231866 (preferred) (3R,4S)-1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]pyrrolidin-3-amine (source_name) BDBM50231866 (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:BDBM50231866 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50231866 Open - 10.1021/acsmedchemlett.7b00054 PMID: 28435537
PubChem CID137656135 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(c4ncccn4)CC3)cc2)[C@@H](N(C)C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049089/BDB049089.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049089/BDB049089.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049089/BDB049089.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049089/BDB049089.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049089/BDB049089.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50231866 IC50 70 nM High DOI: 10.1021/acsmedchemlett.7b00054
PMID: 28435537 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50231866 IC50 30 nM High DOI: 10.1021/acsmedchemlett.7b00054
PMID: 28435537 		1