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BDBM490190

E3L020646
Internal ID: BDB020646
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB020646/BDB020646.sdf
Basic Properties
Compound ID
E3L020646
Internal ID
BDB020646
Molecular formula
C28H33N5O3S
Molecular weight
519.671000
Exact mass
519.230411
XLogP
4.6117
TPSA
91.7300
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
JKWNEZNTHMVBRJ-UHFFFAOYSA-N
SMILES
CCN(c1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)cc2cc(-c3nccs3)cn12)C1CCOCC1
Aliases
BDBM490190 (preferred) N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1,3-thiazol-2-yl)indolizine-7-carboxamide (source_name) BDBM490190 (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:BDBM490190 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM490190 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM490190 Open - 10.7270/Q21C210W
PubChem CID134340434 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(c1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)cc2cc(-c3nccs3)cn12)C1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020646/BDB020646.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020646/BDB020646.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020646/BDB020646.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020646/BDB020646.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020646/BDB020646.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM490190 IC50 <100 nM High DOI: 10.7270/Q21C210W 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM490190 IC50 <100 nM High DOI: 10.7270/Q21C210W 1