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Q7VU9N2UO2

E3L062250
Internal ID: BDB062250
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB062250/BDB062250.sdf
Basic Properties
Compound ID
E3L062250
Internal ID
BDB062250
Molecular formula
C22H18FN5O2
Molecular weight
403.417000
Exact mass
403.144453
XLogP
3.7193
TPSA
73.5700
HBA / HBD
6 / 1
Rotatable bonds
1
Heavy atoms / rings
30 / 6
Activity summary
Kd unknown 163.00000000 nM
1 activity record(s) imported
InChIKey
JQBUTSBIFNKJMW-ZDUSSCGKSA-N
SMILES
Cc1ncccc1-c1cc2c(n3cnnc13)NCc1c(F)ccc3c1[C@@H](CO3)CO2
Aliases
BDBM50594942 (preferred) Q7VU9N2UO2 (source_name) BDBM50594942 (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:BDBM50594942 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594942 Open - 10.7270/Q2DN4921 PMID: 35093670
PubChem CID155286052 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncccc1-c1cc2c(n3cnnc13)NCc1c(F)ccc3c1[C@@H](CO3)CO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062250/BDB062250.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062250/BDB062250.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062250/BDB062250.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062250/BDB062250.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062250/BDB062250.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50594942 Kd 163 nM Moderate DOI: 10.7270/Q2DN4921
PMID: 35093670 		1