< Back to small molecule database

BDBM50594937

E3L062245
Internal ID: BDB062245
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB062245/BDB062245.sdf
Basic Properties
Compound ID
E3L062245
Internal ID
BDB062245
Molecular formula
C21H18FN7O
Molecular weight
403.421000
Exact mass
403.155686
XLogP
2.8646
TPSA
93.0600
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
CSZYOFXLRJGTGC-UHFFFAOYSA-N
SMILES
Cc1cc(-c2cnc(NCC3Cc4cc(F)ccc4O3)n3cc(C#N)nc23)n(C)n1
Aliases
BDBM50594937 (preferred) 8-(2,5-Dimethylpyrazol-3-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile (source_name) BDBM50594937 (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:BDBM50594937 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594937 Open - 10.7270/Q2DN4921 PMID: 35093670
PubChem CID168272326 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2cnc(NCC3Cc4cc(F)ccc4O3)n3cc(C#N)nc23)n(C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062245/BDB062245.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062245/BDB062245.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062245/BDB062245.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062245/BDB062245.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062245/BDB062245.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50594937 IC50 <100 nM High DOI: 10.7270/Q2DN4921
PMID: 35093670 		1