< Back to small molecule database

BDBM490222

E3L020673
Internal ID: BDB020673
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB020673/BDB020673.sdf
Basic Properties
Compound ID
E3L020673
Internal ID
BDB020673
Molecular formula
C31H36N4O4
Molecular weight
528.653000
Exact mass
528.273656
XLogP
4.5517
TPSA
88.0700
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
SSOLNAGXGLRSHI-UHFFFAOYSA-N
SMILES
COc1cccc(-c2cc3cc(C(=O)NCc4c(C)cc(C)[nH]c4=O)c(C)c(C(C)N4CCOCC4)n3c2)c1
Aliases
BDBM490222 (preferred) N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(3-methoxyphenyl)-6-methyl-5-(1-morpholin-4-ylethyl)indolizine-7-carboxamide (source_name) BDBM490222 (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:BDBM490222 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM490222 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM490222 Open - 10.7270/Q21C210W
PubChem CID138733592 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(-c2cc3cc(C(=O)NCc4c(C)cc(C)[nH]c4=O)c(C)c(C(C)N4CCOCC4)n3c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020673/BDB020673.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020673/BDB020673.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020673/BDB020673.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020673/BDB020673.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020673/BDB020673.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM490222 IC50 <100 nM High DOI: 10.7270/Q21C210W 1
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM490222 IC50 <100 nM High DOI: 10.7270/Q21C210W 1