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BDBM498130

E3L020832
Internal ID: BDB020832
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB020832/BDB020832.sdf
Basic Properties
Compound ID
E3L020832
Internal ID
BDB020832
Molecular formula
C20H24N6O2S
Molecular weight
412.519000
Exact mass
412.168145
XLogP
3.8221
TPSA
84.6500
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 296.00000000 nM
2 activity record(s) imported
InChIKey
ARCFNSQMRBAFLM-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CC=C(c2cnc(NCc3cccs3)n3cnnc23)CC1
Aliases
BDBM498130 (preferred) tert-butyl 4-[5-(thiophen-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (source_name) BDBM498130 (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:BDBM498130 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM498130 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM498130 Open - 10.7270/Q2GX4FP4
PubChem CID138516266 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N1CC=C(c2cnc(NCc3cccs3)n3cnnc23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020832/BDB020832.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020832/BDB020832.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020832/BDB020832.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020832/BDB020832.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020832/BDB020832.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM498130 IC50 296 nM Moderate DOI: 10.7270/Q2GX4FP4 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM498130 IC50 296 nM Moderate DOI: 10.7270/Q2GX4FP4 1