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BDBM50235649

E3L049231
Internal ID: BDB049231
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049231/BDB049231.sdf
Basic Properties
Compound ID
E3L049231
Internal ID
BDB049231
Molecular formula
C29H36FN5
Molecular weight
473.640000
Exact mass
473.295474
XLogP
4.3853
TPSA
25.8500
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
Ki unknown 2.10000000 nM
1 activity record(s) imported
InChIKey
VMSIIOOXZUWIAD-IAPPQJPRSA-N
SMILES
Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(c4ccccn4)CC3)cc2)[C@@H](N(C)C)C1
Aliases
BDBM50235649 (preferred) (3R,4S)-1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]pyrrolidin-3-amine (source_name) BDBM50235649 (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:BDBM50235649 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50235649 Open - 10.1016/j.bmcl.2017.02.030 PMID: 28254486
PubChem CID137637933 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(c4ccccn4)CC3)cc2)[C@@H](N(C)C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049231/BDB049231.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049231/BDB049231.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049231/BDB049231.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049231/BDB049231.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049231/BDB049231.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50235649 Ki 2.1 nM Very high DOI: 10.1016/j.bmcl.2017.02.030
PMID: 28254486 		1