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BDBM490332

E3L020770
Internal ID: BDB020770
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB020770/BDB020770.sdf
Basic Properties
Compound ID
E3L020770
Internal ID
BDB020770
Molecular formula
C30H35N3O6
Molecular weight
533.625000
Exact mass
533.252586
XLogP
4.8831
TPSA
103.2900
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
39 / 4
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
VNOLGWJRQJWJEG-UHFFFAOYSA-N
SMILES
COc1cc(-c2cc3cc(C(=O)NCc4c(C)cc(C)[nH]c4=O)c(C)c(C(C)OC)n3c2)cc(OC)c1OC
Aliases
BDBM490332 (preferred) N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(1-methoxyethyl)-6-methyl-2-(3,4,5-trimethoxyphenyl)indolizine-7-carboxamide (source_name) BDBM490332 (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:BDBM490332 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM490332 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM490332 Open - 10.7270/Q21C210W
PubChem CID134340667 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(-c2cc3cc(C(=O)NCc4c(C)cc(C)[nH]c4=O)c(C)c(C(C)OC)n3c2)cc(OC)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020770/BDB020770.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020770/BDB020770.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020770/BDB020770.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020770/BDB020770.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020770/BDB020770.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM490332 IC50 <100 nM High DOI: 10.7270/Q21C210W 1
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM490332 IC50 <100 nM High DOI: 10.7270/Q21C210W 1