< Back to small molecule database

BDBM490268

E3L020715
Internal ID: BDB020715
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB020715/BDB020715.sdf
Basic Properties
Compound ID
E3L020715
Internal ID
BDB020715
Molecular formula
C29H33F3N6O3S
Molecular weight
602.683000
Exact mass
602.228695
XLogP
4.5474
TPSA
94.9700
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 550.00000000 nM
2 activity record(s) imported
InChIKey
AYNGSJOQQOTZNX-UHFFFAOYSA-N
SMILES
COc1cc(C)[nH]c(=O)c1CNC(=O)c1cc2cc(-c3cncs3)cn2c(C(C)N2CCN(CC(F)(F)F)CC2)c1C
Aliases
BDBM490268 (preferred) N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide (source_name) BDBM490268 (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:BDBM490268 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM490268 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM490268 Open - 10.7270/Q21C210W
PubChem CID138733457 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C)[nH]c(=O)c1CNC(=O)c1cc2cc(-c3cncs3)cn2c(C(C)N2CCN(CC(F)(F)F)CC2)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020715/BDB020715.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020715/BDB020715.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020715/BDB020715.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020715/BDB020715.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020715/BDB020715.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM490268 IC50 550 nM Moderate DOI: 10.7270/Q21C210W 1
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM490268 IC50 550 nM Moderate DOI: 10.7270/Q21C210W 1