< Back to small molecule database

BDBM490188

E3L020644
Internal ID: BDB020644
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB020644/BDB020644.sdf
Basic Properties
Compound ID
E3L020644
Internal ID
BDB020644
Molecular formula
C29H36N6O3
Molecular weight
516.646000
Exact mass
516.284889
XLogP
3.8887
TPSA
96.6600
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 550.00000000 nM
2 activity record(s) imported
InChIKey
QEPXZUFGXVCIII-UHFFFAOYSA-N
SMILES
CCN(c1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)cc2cc(-c3ccnn3C)cn12)C1CCOCC1
Aliases
BDBM490188 (preferred) N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(2-methylpyrazol-3-yl)indolizine-7-carboxamide (source_name) BDBM490188 (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:BDBM490188 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM490188 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM490188 Open - 10.7270/Q21C210W
PubChem CID138733413 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(c1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)cc2cc(-c3ccnn3C)cn12)C1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020644/BDB020644.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020644/BDB020644.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020644/BDB020644.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020644/BDB020644.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020644/BDB020644.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM490188 IC50 550 nM Moderate DOI: 10.7270/Q21C210W 1
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM490188 IC50 550 nM Moderate DOI: 10.7270/Q21C210W 1