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US12421228, Example 17

E3L041302
Internal ID: BDB041302
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB041302/BDB041302.sdf
Basic Properties
Compound ID
E3L041302
Internal ID
BDB041302
Molecular formula
C25H22FN5O
Molecular weight
427.483000
Exact mass
427.180839
XLogP
4.0236
TPSA
71.9600
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 6
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
BAODCZYMDOWNBK-UHFFFAOYSA-N
SMILES
Fc1ccc2c(c1CNc1ncc(-c3ccc4c(c3)CCNC4)c3cnncc13)CCO2
Aliases
BDBM773545 (preferred) US12421228, Example 17 (source_name) BDBM773545 (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:BDBM773545 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM773545 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM773545 Open - 10.7270/Q2NK3KVR
PubChem CID155235127 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Fc1ccc2c(c1CNc1ncc(-c3ccc4c(c3)CCNC4)c3cnncc13)CCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041302/BDB041302.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041302/BDB041302.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041302/BDB041302.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041302/BDB041302.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041302/BDB041302.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM773545 IC50 <100 nM High DOI: 10.7270/Q2NK3KVR 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM773545 IC50 <100 nM High DOI: 10.7270/Q2NK3KVR 1