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BDBM50410560

E3L055373
Internal ID: BDB055373
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB055373/BDB055373.sdf
Basic Properties
Compound ID
E3L055373
Internal ID
BDB055373
Molecular formula
C24H22N4O
Molecular weight
382.467000
Exact mass
382.179361
XLogP
4.5744
TPSA
56.6100
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 320.00000000 nM
1 activity record(s) imported
InChIKey
UNQGINDEMSQFID-UHFFFAOYSA-N
SMILES
N#Cc1c2c(c3cccn3c1NCc1ccco1)CN(Cc1ccccc1)CC2
Aliases
BDBM50410560 (preferred) 2-benzyl-6-(furan-2-ylmethylamino)-3,4-dihydro-1H-pyrrolo[2,1-a][2,7]naphthyridine-5-carbonitrile (source_name) BDBM50410560 (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:BDBM50410560 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50410560 Open - 10.7270/Q2G73JZP PMID: 34351144
PubChem CID171348898 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1c2c(c3cccn3c1NCc1ccco1)CN(Cc1ccccc1)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055373/BDB055373.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055373/BDB055373.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055373/BDB055373.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055373/BDB055373.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055373/BDB055373.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50410560 IC50 320 nM Moderate DOI: 10.7270/Q2G73JZP
PMID: 34351144 		1