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BDBM50235637

E3L049219
Internal ID: BDB049219
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049219/BDB049219.sdf
Basic Properties
Compound ID
E3L049219
Internal ID
BDB049219
Molecular formula
C22H26FN3
Molecular weight
351.469000
Exact mass
351.211076
XLogP
3.8470
TPSA
11.4100
HBA / HBD
2 / 0
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
Ki unknown 330.00000000 nM
2 activity record(s) imported
InChIKey
RKNBLAXWKGGOHU-KNQAVFIVSA-N
SMILES
CN(C)[C@H]1CN(Cc2ccccc2F)C[C@@H]1c1cn(C)c2ccccc12
Aliases
BDBM50235637 (preferred) (3R,4S)-1-[(2-fluorophenyl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine (source_name) BDBM50235637 (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:BDBM50235637 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50235637 Open - 10.1016/j.bmcl.2017.02.030; 10.1021/acs.jmedchem.0c01344 PMID: 28254486; 33283516
PubChem CID137658502 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)[C@H]1CN(Cc2ccccc2F)C[C@@H]1c1cn(C)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049219/BDB049219.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049219/BDB049219.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049219/BDB049219.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049219/BDB049219.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049219/BDB049219.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50235637 Ki 330 nM Moderate DOI: 10.1016/j.bmcl.2017.02.030
PMID: 28254486 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50235637 Ki 330 nM Moderate DOI: 10.1021/acs.jmedchem.0c01344
PMID: 33283516 		1