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BDBM50410562

E3L055375
Internal ID: BDB055375
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB055375/BDB055375.sdf
Basic Properties
Compound ID
E3L055375
Internal ID
BDB055375
Molecular formula
C25H23N3O4
Molecular weight
429.476000
Exact mass
429.168856
XLogP
4.2539
TPSA
89.4900
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 11580.00000000 nM
2 activity record(s) imported
InChIKey
LVLOUZWLCDLTGX-RFBIWTDZSA-N
SMILES
[H]/N=c1/c(C#N)c(-c2ccc(OC(C)C)c(OC)c2)cc2n1CCc1cc3c(cc1-2)OCO3
Aliases
BDBM50410562 (preferred) BDBM50410562 (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:BDBM50410562 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50410562 Open - 10.7270/Q2G73JZP; 10.7270/Q27S7T09 PMID: 34351144; 35224495
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [H]/N=c1/c(C#N)c(-c2ccc(OC(C)C)c(OC)c2)cc2n1CCc1cc3c(cc1-2)OCO3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055375/BDB055375.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055375/BDB055375.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055375/BDB055375.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055375/BDB055375.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055375/BDB055375.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50410562 IC50 11580 nM Low DOI: 10.7270/Q27S7T09
PMID: 35224495 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50410562 IC50 11580 nM Low DOI: 10.7270/Q2G73JZP
PMID: 34351144 		1