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BDBM50235992

E3L049256
Internal ID: BDB049256
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049256/BDB049256.sdf
Basic Properties
Compound ID
E3L049256
Internal ID
BDB049256
Molecular formula
C18H12FN5O
Molecular weight
333.326000
Exact mass
333.102588
XLogP
3.6122
TPSA
79.1500
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 210.00000000 nM
2 activity record(s) imported
InChIKey
XONOYNOZMFMROO-UHFFFAOYSA-N
SMILES
N#Cc1cc(-c2ccccc2F)c2nncn2c1NCc1ccco1
Aliases
BDBM50235992 (preferred) 8-(2-Fluorophenyl)-5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile (source_name) BDBM50235992 (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:BDBM50235992 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50235992 Open - 10.1021/acs.jmedchem.6b01576 PMID: 28092155
PubChem CID137654221 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cc(-c2ccccc2F)c2nncn2c1NCc1ccco1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049256/BDB049256.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049256/BDB049256.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049256/BDB049256.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049256/BDB049256.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049256/BDB049256.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50235992 IC50 210 nM Moderate DOI: 10.1021/acs.jmedchem.6b01576
PMID: 28092155 		2 source records