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BDBM498089

E3L020798
Internal ID: BDB020798
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB020798/BDB020798.sdf
Basic Properties
Compound ID
E3L020798
Internal ID
BDB020798
Molecular formula
C15H15N5OS
Molecular weight
313.386000
Exact mass
313.099731
XLogP
2.8497
TPSA
68.2500
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 611.00000000 nM
2 activity record(s) imported
InChIKey
SUCAOJQWQCUZOE-UHFFFAOYSA-N
SMILES
C1=C(c2cnc(NCc3ccco3)n3cnnc23)CCSC1
Aliases
BDBM498089 (preferred) 8-(3,6-dihydro-2H-thiopyran-4-yl)-N-(furan-2-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (source_name) BDBM498089 (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:BDBM498089 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM498089 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM498089 Open - 10.7270/Q2GX4FP4
PubChem CID138516324 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C1=C(c2cnc(NCc3ccco3)n3cnnc23)CCSC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020798/BDB020798.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020798/BDB020798.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020798/BDB020798.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020798/BDB020798.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020798/BDB020798.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM498089 IC50 611 nM Moderate DOI: 10.7270/Q2GX4FP4 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM498089 IC50 611 nM Moderate DOI: 10.7270/Q2GX4FP4 1