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BDBM50231868

E3L049091
Internal ID: BDB049091
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049091/BDB049091.sdf
Basic Properties
Compound ID
E3L049091
Internal ID
BDB049091
Molecular formula
C31H36ClFN4O
Molecular weight
535.107000
Exact mass
534.256168
XLogP
5.2795
TPSA
30.0300
HBA / HBD
4 / 0
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 20.00000000 nM
2 activity record(s) imported
InChIKey
IEXDVDZGVWDEME-DGPALRBDSA-N
SMILES
Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)cc2)[C@@H](N(C)C)C1
Aliases
BDBM50231868 (preferred) (4-chlorophenyl)-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]methanone (source_name) BDBM50231868 (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:BDBM50231868 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50231868 Open - 10.1021/acsmedchemlett.7b00054 PMID: 28435537
PubChem CID137653282 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(C(=O)c4ccc(Cl)cc4)CC3)cc2)[C@@H](N(C)C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049091/BDB049091.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049091/BDB049091.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049091/BDB049091.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049091/BDB049091.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049091/BDB049091.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50231868 IC50 20 nM High DOI: 10.1021/acsmedchemlett.7b00054
PMID: 28435537 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50231868 IC50 40 nM High DOI: 10.1021/acsmedchemlett.7b00054
PMID: 28435537 		1