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BDBM490229

E3L020680
Internal ID: BDB020680
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB020680/BDB020680.sdf
Basic Properties
Compound ID
E3L020680
Internal ID
BDB020680
Molecular formula
C25H32BrN5O4S
Molecular weight
578.533000
Exact mass
577.135838
XLogP
2.8836
TPSA
106.9900
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 5500.00000000 nM
2 activity record(s) imported
InChIKey
DRWHAYAXEIQDEV-UHFFFAOYSA-N
SMILES
Cc1cc(C)c(CNC(=O)c2cc3cc(Br)cn3c(C(C)N3CCN(S(C)(=O)=O)CC3)c2C)c(=O)[nH]1
Aliases
BDBM490229 (preferred) 2-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]indolizine-7-carboxamide (source_name) BDBM490229 (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:BDBM490229 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM490229 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM490229 Open - 10.7270/Q21C210W
PubChem CID134340471 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)c(CNC(=O)c2cc3cc(Br)cn3c(C(C)N3CCN(S(C)(=O)=O)CC3)c2C)c(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020680/BDB020680.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020680/BDB020680.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020680/BDB020680.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020680/BDB020680.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020680/BDB020680.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM490229 IC50 5500 nM Low DOI: 10.7270/Q21C210W 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM490229 IC50 5500 nM Low DOI: 10.7270/Q21C210W 1