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BDBM490275

E3L020722
Internal ID: BDB020722
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB020722/BDB020722.sdf
Basic Properties
Compound ID
E3L020722
Internal ID
BDB020722
Molecular formula
C29H33N3O6
Molecular weight
519.598000
Exact mass
519.236936
XLogP
4.3221
TPSA
103.2900
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 550.00000000 nM
2 activity record(s) imported
InChIKey
BVCAGXBTIRVWCY-UHFFFAOYSA-N
SMILES
COCc1cc2cc(-c3cc(OC)c(OC)c(OC)c3)cn2c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
Aliases
BDBM490275 (preferred) N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(methoxymethyl)-6-methyl-2-(3,4,5-trimethoxyphenyl)indolizine-5-carboxamide (source_name) BDBM490275 (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:BDBM490275 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM490275 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM490275 Open - 10.7270/Q21C210W
PubChem CID138733579 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCc1cc2cc(-c3cc(OC)c(OC)c(OC)c3)cn2c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020722/BDB020722.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020722/BDB020722.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020722/BDB020722.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020722/BDB020722.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020722/BDB020722.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM490275 IC50 550 nM Moderate DOI: 10.7270/Q21C210W 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM490275 IC50 550 nM Moderate DOI: 10.7270/Q21C210W 1