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BDBM50594940

E3L062248
Internal ID: BDB062248
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB062248/BDB062248.sdf
Basic Properties
Compound ID
E3L062248
Internal ID
BDB062248
Molecular formula
C19H18FN3OS
Molecular weight
355.438000
Exact mass
355.115461
XLogP
4.5080
TPSA
47.0400
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
Kd unknown 3700.00000000 nM
2 activity record(s) imported
InChIKey
CDFSFPATWOKGHB-UHFFFAOYSA-N
SMILES
Cc1ncccc1-c1sc(NCc2c(F)ccc3c2CCO3)nc1C
Aliases
BDBM50594940 (preferred) N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-4-methyl-5-(2-methyl-3-pyridinyl)-1,3-thiazol-2-amine (source_name) BDBM50594940 (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:BDBM50594940 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594940 Open - 10.7270/Q2DN4921 PMID: 35093670
PubChem CID168273538 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncccc1-c1sc(NCc2c(F)ccc3c2CCO3)nc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062248/BDB062248.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062248/BDB062248.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062248/BDB062248.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062248/BDB062248.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062248/BDB062248.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50594940 IC50 5600 nM Low DOI: 10.7270/Q2DN4921
PMID: 35093670 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50594940 Kd 3700 nM Low DOI: 10.7270/Q2DN4921
PMID: 35093670 		1