< Back to small molecule database

BDBM498087

E3L020797
Internal ID: BDB020797
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB020797/BDB020797.sdf
Basic Properties
Compound ID
E3L020797
Internal ID
BDB020797
Molecular formula
C15H15N5O2
Molecular weight
297.318000
Exact mass
297.122575
XLogP
2.1331
TPSA
77.4800
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 511.00000000 nM
2 activity record(s) imported
InChIKey
WOEKJRLDGHOOOO-UHFFFAOYSA-N
SMILES
C1=C(c2cnc(NCc3ccco3)n3cnnc23)CCOC1
Aliases
BDBM498087 (preferred) 8-(3,6-dihydro-2H-pyran-4-yl)-N-(furan-2-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (source_name) BDBM498087 (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:BDBM498087 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM498087 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM498087 Open - 10.7270/Q2GX4FP4
PubChem CID138516138 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C1=C(c2cnc(NCc3ccco3)n3cnnc23)CCOC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020797/BDB020797.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020797/BDB020797.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020797/BDB020797.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020797/BDB020797.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020797/BDB020797.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM498087 IC50 511 nM Moderate DOI: 10.7270/Q2GX4FP4 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM498087 IC50 511 nM Moderate DOI: 10.7270/Q2GX4FP4 1