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BDBM50594939

E3L062247
Internal ID: BDB062247
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB062247/BDB062247.sdf
Basic Properties
Compound ID
E3L062247
Internal ID
BDB062247
Molecular formula
C17H17FN4OS
Molecular weight
344.415000
Exact mass
344.110710
XLogP
3.5381
TPSA
51.9700
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 4
Activity summary
Kd unknown 900.00000000 nM
2 activity record(s) imported
InChIKey
CWTSSRABGHQCLL-UHFFFAOYSA-N
SMILES
Cc1nc(NCc2c(F)ccc3c2CCO3)sc1-c1ccnn1C
Aliases
BDBM50594939 (preferred) N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-4-methyl-5-(2-methylpyrazol-3-yl)-1,3-thiazol-2-amine (source_name) BDBM50594939 (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:BDBM50594939 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594939 Open - 10.7270/Q2DN4921 PMID: 35093670
PubChem CID168278640 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(NCc2c(F)ccc3c2CCO3)sc1-c1ccnn1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062247/BDB062247.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062247/BDB062247.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062247/BDB062247.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062247/BDB062247.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062247/BDB062247.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50594939 IC50 2100 nM Low DOI: 10.7270/Q2DN4921
PMID: 35093670 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50594939 Kd 900 nM Moderate DOI: 10.7270/Q2DN4921
PMID: 35093670 		1