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BDBM50594941

E3L062249
Internal ID: BDB062249
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB062249/BDB062249.sdf
Basic Properties
Compound ID
E3L062249
Internal ID
BDB062249
Molecular formula
C16H16N4O2S
Molecular weight
328.397000
Exact mass
328.099397
XLogP
3.1928
TPSA
61.2000
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 2100.00000000 nM
2 activity record(s) imported
InChIKey
VRBFSPXSSUIMQI-UHFFFAOYSA-N
SMILES
Cc1nc(NCc2cccc3c2OCO3)sc1-c1ccn(C)n1
Aliases
BDBM50594941 (preferred) N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-5-(1-methylpyrazol-3-yl)-1,3-thiazol-2-amine (source_name) BDBM50594941 (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:BDBM50594941 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594941 Open - 10.7270/Q2DN4921 PMID: 35093670
PubChem CID126463397 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(NCc2cccc3c2OCO3)sc1-c1ccn(C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062249/BDB062249.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062249/BDB062249.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062249/BDB062249.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062249/BDB062249.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062249/BDB062249.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50594941 IC50 2100 nM Low DOI: 10.7270/Q2DN4921
PMID: 35093670 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50594941 Kd 5200 nM Low DOI: 10.7270/Q2DN4921
PMID: 35093670 		1