< Back to small molecule database

BDBM498171

E3L020871
Internal ID: BDB020871
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB020871/BDB020871.sdf
Basic Properties
Compound ID
E3L020871
Internal ID
BDB020871
Molecular formula
C21H24FN5O2
Molecular weight
397.454000
Exact mass
397.191403
XLogP
3.4830
TPSA
73.5700
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 4.20000000 nM
2 activity record(s) imported
InChIKey
DHAGTXOTXDTYPM-UHFFFAOYSA-N
SMILES
CC1(C)CC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CCO1
Aliases
BDBM498171 (preferred) 8-(2,2-dimethyloxan-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (source_name) BDBM498171 (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:BDBM498171 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM498171 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM498171 Open - 10.7270/Q2GX4FP4
PubChem CID138515943 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CCO1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020871/BDB020871.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020871/BDB020871.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020871/BDB020871.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020871/BDB020871.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020871/BDB020871.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM498171 IC50 4.2 nM Very high DOI: 10.7270/Q2GX4FP4 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM498171 IC50 4.2 nM Very high DOI: 10.7270/Q2GX4FP4 1