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BDBM50573336

E3L061072
Internal ID: BDB061072
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB061072/BDB061072.sdf
Basic Properties
Compound ID
E3L061072
Internal ID
BDB061072
Molecular formula
C24H22FN5O2
Molecular weight
431.471000
Exact mass
431.175753
XLogP
2.0143
TPSA
78.3200
HBA / HBD
6 / 2
Rotatable bonds
2
Heavy atoms / rings
32 / 6
Activity summary
IC50 unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
UWDICFMFWRZUKD-UHFFFAOYSA-N
SMILES
O=C1NCCc2ccccc2C2=CN=C(NCc3c(F)ccc4c3CCO4)N3C=NC1C23
Aliases
BDBM50573336 (preferred) 16-[(5-Fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-10,13,15,17-tetrazatetracyclo[10.6.1.02,7.015,19]nonadeca-1(18),2,4,6,13-pentaen-11-one (source_name) BDBM50573336 (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:BDBM50573336 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50573336 Open - 10.1021/acs.jmedchem.1c01059 PMID: 34613724
PubChem CID164612506 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCCc2ccccc2C2=CN=C(NCc3c(F)ccc4c3CCO4)N3C=NC1C23 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061072/BDB061072.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061072/BDB061072.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061072/BDB061072.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061072/BDB061072.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061072/BDB061072.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50573336 IC50 14 nM High DOI: 10.1021/acs.jmedchem.1c01059
PMID: 34613724 		1