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US11091495, Example 213

E3L021368
Internal ID: BDB021368
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB021368/BDB021368.sdf
Basic Properties
Compound ID
E3L021368
Internal ID
BDB021368
Molecular formula
C27H25FN6O
Molecular weight
468.536000
Exact mass
468.207388
XLogP
4.6870
TPSA
87.2700
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
35 / 6
Activity summary
IC50 < 100.00000000 nM
4 activity record(s) imported
InChIKey
QKETUAWXXUWCHE-DEOSSOPVSA-N
SMILES
Cc1cc([C@@H]2CCCN2)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cc(C#N)nc12
Aliases
BDBM513851 (preferred) US11091495, Example 213 (source_name) BDBM513851 (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:BDBM513851 medium
; target=Histone-lysine N-methyltransferase EZH2; Polycomb protein EED
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM513851 medium
; target=Histone-lysine N-methyltransferase EZH2; Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM513851 Open - 10.7270/Q2V69NQ4; 10.7270/Q2HQ43R4
PubChem CID156050907 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc([C@@H]2CCCN2)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cc(C#N)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021368/BDB021368.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021368/BDB021368.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021368/BDB021368.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021368/BDB021368.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021368/BDB021368.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM513851 IC50 <100 nM High DOI: 10.7270/Q2V69NQ4 1
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM513851 IC50 <100 nM High DOI: 10.7270/Q2V69NQ4 1
Polycomb protein EED
Q09028
E3 ligase component 		BindingDB:BDBM513851 IC50 <100 nM High DOI: 10.7270/Q2HQ43R4 1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM513851 IC50 <100 nM High DOI: 10.7270/Q2HQ43R4 1