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BDBM50236010

E3L049273
Internal ID: BDB049273
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB049273/BDB049273.sdf
Basic Properties
Compound ID
E3L049273
Internal ID
BDB049273
Molecular formula
C21H22N6O
Molecular weight
374.448000
Exact mass
374.185509
XLogP
3.5922
TPSA
71.4900
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 7.00000000 nM
2 activity record(s) imported
InChIKey
AIPPUXPIZXGBRC-UHFFFAOYSA-N
SMILES
c1coc(CNc2ncc(-c3ccc(CN4CCCC4)cc3)c3nncn23)c1
Aliases
BDBM50236010 (preferred) N-(furan-2-ylmethyl)-8-[4-(pyrrolidin-1-ylmethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (source_name) BDBM50236010 (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:BDBM50236010 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50236010 Open - 10.1021/acs.jmedchem.6b01576 PMID: 28092155
PubChem CID137657595 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1coc(CNc2ncc(-c3ccc(CN4CCCC4)cc3)c3nncn23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049273/BDB049273.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049273/BDB049273.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049273/BDB049273.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049273/BDB049273.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049273/BDB049273.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50236010 IC50 32 nM High DOI: 10.1021/acs.jmedchem.6b01576
PMID: 28092155 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50236010 IC50 7 nM Very high DOI: 10.1021/acs.jmedchem.6b01576
PMID: 28092155 		1