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US12252493, Example 16

E3L036247
Internal ID: BDB036247
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB036247/BDB036247.sdf
Basic Properties
Compound ID
E3L036247
Internal ID
BDB036247
Molecular formula
C22H18F3N5O
Molecular weight
425.414000
Exact mass
425.146345
XLogP
3.8193
TPSA
77.4700
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 375.00000000 nM
2 activity record(s) imported
InChIKey
VYBDHSBCJNKRGC-UHFFFAOYSA-N
SMILES
NCc1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cc(F)cc(F)c3)c2n1
Aliases
BDBM727066 (preferred) US12252493, Example 16 (source_name) BDBM727066 (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:BDBM727066 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM727066 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM727066 Open - 10.7270/Q2TB1CF8
PubChem CID155382886 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCc1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cc(F)cc(F)c3)c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036247/BDB036247.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036247/BDB036247.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036247/BDB036247.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036247/BDB036247.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036247/BDB036247.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM727066 IC50 375 nM Moderate DOI: 10.7270/Q2TB1CF8 1
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM727066 IC50 375 nM Moderate DOI: 10.7270/Q2TB1CF8 1