< Back to small molecule database

BDBM50231835

E3L049060
Internal ID: BDB049060
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049060/BDB049060.sdf
Basic Properties
Compound ID
E3L049060
Internal ID
BDB049060
Molecular formula
C30H37FN4
Molecular weight
472.652000
Exact mass
472.300225
XLogP
4.9903
TPSA
12.9600
HBA / HBD
4 / 0
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 50.00000000 nM
2 activity record(s) imported
InChIKey
PTVLTDYMVNDTHD-DGPALRBDSA-N
SMILES
Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(c4ccccc4)CC3)cc2)[C@@H](N(C)C)C1
Aliases
BDBM50231835 (preferred) (3R,4S)-1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-[4-(4-phenylpiperazin-1-yl)phenyl]pyrrolidin-3-amine (source_name) BDBM50231835 (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:BDBM50231835 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50231835 Open - 10.1021/acsmedchemlett.7b00054 PMID: 28435537
PubChem CID137638056 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(c4ccccc4)CC3)cc2)[C@@H](N(C)C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049060/BDB049060.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049060/BDB049060.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049060/BDB049060.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049060/BDB049060.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049060/BDB049060.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50231835 IC50 90 nM High DOI: 10.1021/acsmedchemlett.7b00054
PMID: 28435537 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50231835 IC50 50 nM High DOI: 10.1021/acsmedchemlett.7b00054
PMID: 28435537 		1