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US12252493, Example 21

E3L036252
Internal ID: BDB036252
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB036252/BDB036252.sdf
Basic Properties
Compound ID
E3L036252
Internal ID
BDB036252
Molecular formula
C23H22FN5O
Molecular weight
403.461000
Exact mass
403.180839
XLogP
3.8495
TPSA
77.4700
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 375.00000000 nM
2 activity record(s) imported
InChIKey
AVCMGSLLGCXMSW-UHFFFAOYSA-N
SMILES
Cc1cccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(CN)nc23)c1
Aliases
BDBM727071 (preferred) US12252493, Example 21 (source_name) BDBM727071 (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:BDBM727071 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM727071 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM727071 Open - 10.7270/Q2TB1CF8
PubChem CID155382887 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(CN)nc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036252/BDB036252.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036252/BDB036252.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036252/BDB036252.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036252/BDB036252.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036252/BDB036252.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM727071 IC50 375 nM Moderate DOI: 10.7270/Q2TB1CF8 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM727071 IC50 375 nM Moderate DOI: 10.7270/Q2TB1CF8 1