< Back to small molecule database

BDBM498107

E3L020811
Internal ID: BDB020811
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB020811/BDB020811.sdf
Basic Properties
Compound ID
E3L020811
Internal ID
BDB020811
Molecular formula
C22H22N6O3S
Molecular weight
450.524000
Exact mass
450.147410
XLogP
3.1158
TPSA
105.6300
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 350.00000000 nM
2 activity record(s) imported
InChIKey
UOZNOEFRBLMVOE-UHFFFAOYSA-N
SMILES
Cc1ccc(S(=O)(=O)N2CC=C(c3cnc(NCc4ccco4)n4cnnc34)CC2)cc1
Aliases
BDBM498107 (preferred) N-(furan-2-ylmethyl)-8-[1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (source_name) BDBM498107 (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:BDBM498107 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM498107 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM498107 Open - 10.7270/Q2GX4FP4
PubChem CID138516179 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(S(=O)(=O)N2CC=C(c3cnc(NCc4ccco4)n4cnnc34)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020811/BDB020811.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020811/BDB020811.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020811/BDB020811.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020811/BDB020811.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020811/BDB020811.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM498107 IC50 350 nM Moderate DOI: 10.7270/Q2GX4FP4 1
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM498107 IC50 350 nM Moderate DOI: 10.7270/Q2GX4FP4 1