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BDBM490230

E3L020681
Internal ID: BDB020681
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB020681/BDB020681.sdf
Basic Properties
Compound ID
E3L020681
Internal ID
BDB020681
Molecular formula
C26H34BrN5O4S
Molecular weight
592.560000
Exact mass
591.151488
XLogP
3.2737
TPSA
106.9900
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 550.00000000 nM
2 activity record(s) imported
InChIKey
BXTPJRJYTRISGW-UHFFFAOYSA-N
SMILES
CCS(=O)(=O)N1CCN(C(C)c2c(C)c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc3cc(Br)cn23)CC1
Aliases
BDBM490230 (preferred) 2-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(4-ethylsulfonylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxamide (source_name) BDBM490230 (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:BDBM490230 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM490230 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM490230 Open - 10.7270/Q21C210W
PubChem CID138733605 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCS(=O)(=O)N1CCN(C(C)c2c(C)c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc3cc(Br)cn23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020681/BDB020681.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020681/BDB020681.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020681/BDB020681.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020681/BDB020681.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020681/BDB020681.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM490230 IC50 550 nM Moderate DOI: 10.7270/Q21C210W 1
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM490230 IC50 550 nM Moderate DOI: 10.7270/Q21C210W 1