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BDBM498115

E3L020818
Internal ID: BDB020818
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB020818/BDB020818.sdf
Basic Properties
Compound ID
E3L020818
Internal ID
BDB020818
Molecular formula
C23H22N6O2
Molecular weight
414.469000
Exact mass
414.180424
XLogP
3.6953
TPSA
97.3500
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 758.00000000 nM
2 activity record(s) imported
InChIKey
BOLVCFKVQHKPDZ-UHFFFAOYSA-N
SMILES
O=C(NC1CC=C(c2cnc(NCc3ccco3)n3cnnc23)CC1)c1ccccc1
Aliases
BDBM498115 (preferred) N-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-yl]benzamide (source_name) BDBM498115 (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:BDBM498115 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM498115 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM498115 Open - 10.7270/Q2GX4FP4
PubChem CID138516182 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC1CC=C(c2cnc(NCc3ccco3)n3cnnc23)CC1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020818/BDB020818.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020818/BDB020818.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020818/BDB020818.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020818/BDB020818.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020818/BDB020818.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM498115 IC50 758 nM Moderate DOI: 10.7270/Q2GX4FP4 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM498115 IC50 758 nM Moderate DOI: 10.7270/Q2GX4FP4 1