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BDBM50410561

E3L055374
Internal ID: BDB055374
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB055374/BDB055374.sdf
Basic Properties
Compound ID
E3L055374
Internal ID
BDB055374
Molecular formula
C20H20N4O2
Molecular weight
348.406000
Exact mass
348.158626
XLogP
3.9600
TPSA
64.2000
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 8760.00000000 nM
1 activity record(s) imported
InChIKey
PNNJMGGZMFGNDB-UHFFFAOYSA-N
SMILES
Cc1cc(C)n(-c2cc(N3CCc4ccccc4C3)ccc2[N+](=O)[O-])n1
Aliases
BDBM50410561 (preferred) 2-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-3,4-dihydro-1H-isoquinoline (source_name) BDBM50410561 (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:BDBM50410561 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50410561 Open - 10.7270/Q2G73JZP PMID: 34351144
PubChem CID2905908 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)n(-c2cc(N3CCc4ccccc4C3)ccc2[N+](=O)[O-])n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055374/BDB055374.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055374/BDB055374.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055374/BDB055374.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055374/BDB055374.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055374/BDB055374.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50410561 IC50 8760 nM Low DOI: 10.7270/Q2G73JZP
PMID: 34351144 		1