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BDBM490251

E3L020700
Internal ID: BDB020700
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB020700/BDB020700.sdf
Basic Properties
Compound ID
E3L020700
Internal ID
BDB020700
Molecular formula
C26H32N4O5
Molecular weight
480.565000
Exact mass
480.237270
XLogP
2.6627
TPSA
105.1400
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 550.00000000 nM
2 activity record(s) imported
InChIKey
AGJVOZMPBVCPLQ-UHFFFAOYSA-N
SMILES
COC(=O)c1cc2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c(C)c(C(C)N3CCOCC3)n2c1
Aliases
BDBM490251 (preferred) methyl 7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methyl-5-(1-morpholin-4-ylethyl)indolizine-2-carboxylate (source_name) BDBM490251 (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:BDBM490251 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM490251 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM490251 Open - 10.7270/Q21C210W
PubChem CID138733486 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1cc2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c(C)c(C(C)N3CCOCC3)n2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020700/BDB020700.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020700/BDB020700.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020700/BDB020700.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020700/BDB020700.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020700/BDB020700.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM490251 IC50 550 nM Moderate DOI: 10.7270/Q21C210W 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM490251 IC50 550 nM Moderate DOI: 10.7270/Q21C210W 1