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BDBM50236018

E3L049281
Internal ID: BDB049281
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049281/BDB049281.sdf
Basic Properties
Compound ID
E3L049281
Internal ID
BDB049281
Molecular formula
C22H22N6S
Molecular weight
402.527000
Exact mass
402.162666
XLogP
4.3116
TPSA
69.2500
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 21800.00000000 nM
1 activity record(s) imported
InChIKey
BVYSRBICAFJOOB-UHFFFAOYSA-N
SMILES
Cc1ccsc1CNc1c(C#N)cc(-c2ccc(CN(C)C)cc2)c2nncn12
Aliases
BDBM50236018 (preferred) 8-[4-[(Dimethylamino)methyl]phenyl]-5-[(3-methylthiophen-2-yl)methylamino]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile (source_name) BDBM50236018 (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:BDBM50236018 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50236018 Open - 10.1021/acs.jmedchem.6b01576 PMID: 28092155
PubChem CID137648968 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccsc1CNc1c(C#N)cc(-c2ccc(CN(C)C)cc2)c2nncn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049281/BDB049281.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049281/BDB049281.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049281/BDB049281.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049281/BDB049281.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049281/BDB049281.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50236018 IC50 21800 nM Low DOI: 10.1021/acs.jmedchem.6b01576
PMID: 28092155 		1