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BDBM50235993

E3L049257
Internal ID: BDB049257
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049257/BDB049257.sdf
Basic Properties
Compound ID
E3L049257
Internal ID
BDB049257
Molecular formula
C17H14ClN5
Molecular weight
323.787000
Exact mass
323.093773
XLogP
2.8127
TPSA
57.2200
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
DKENVSHNKFNIDD-UHFFFAOYSA-N
SMILES
N#Cc1c2c(c3nncn3c1Cl)CN(Cc1ccccc1)CC2
Aliases
BDBM50235993 (preferred) 9-Benzyl-5-chloro-7,8,9,10-tetrahydro-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile (source_name) BDBM50235993 (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:BDBM50235993 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50235993 Open - 10.1021/acs.jmedchem.6b01576 PMID: 28092155
PubChem CID118996396 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1c2c(c3nncn3c1Cl)CN(Cc1ccccc1)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049257/BDB049257.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049257/BDB049257.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049257/BDB049257.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049257/BDB049257.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049257/BDB049257.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50235993 IC50 >100000 nM Low DOI: 10.1021/acs.jmedchem.6b01576
PMID: 28092155 		1