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BDBM50235994

E3L049258
Internal ID: BDB049258
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049258/BDB049258.sdf
Basic Properties
Compound ID
E3L049258
Internal ID
BDB049258
Molecular formula
C12H9N5O
Molecular weight
239.238000
Exact mass
239.080710
XLogP
1.8061
TPSA
79.1500
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 1000.00000000 nM
2 activity record(s) imported
InChIKey
HNQBUBGQBZCBSB-UHFFFAOYSA-N
SMILES
N#Cc1ccc2nncn2c1NCc1ccco1
Aliases
BDBM50235994 (preferred) 5-(Furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile (source_name) BDBM50235994 (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:BDBM50235994 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50235994 Open - 10.1021/acs.jmedchem.6b01576; 10.7270/Q2DN4921 PMID: 28092155; 35093670
PubChem CID137349703 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc2nncn2c1NCc1ccco1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049258/BDB049258.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049258/BDB049258.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049258/BDB049258.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049258/BDB049258.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049258/BDB049258.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50235994 IC50 1000 nM Moderate DOI: 10.1021/acs.jmedchem.6b01576
PMID: 28092155 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50235994 IC50 1000 nM Moderate DOI: 10.7270/Q2DN4921
PMID: 35093670 		1