< Back to small molecule database

BDBM490274

E3L020721
Internal ID: BDB020721
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB020721/BDB020721.sdf
Basic Properties
Compound ID
E3L020721
Internal ID
BDB020721
Molecular formula
C25H31BrN4O3
Molecular weight
515.452000
Exact mass
514.157953
XLogP
4.0287
TPSA
78.8400
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
FHBUOXHBAAOTMN-UHFFFAOYSA-N
SMILES
CCC(c1cc2cc(Br)cn2c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)N1CCOCC1
Aliases
BDBM490274 (preferred) 2-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-7-(1-morpholin-4-ylpropyl)indolizine-5-carboxamide (source_name) BDBM490274 (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:BDBM490274 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM490274 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM490274 Open - 10.7270/Q21C210W
PubChem CID138733628 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(c1cc2cc(Br)cn2c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)N1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020721/BDB020721.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020721/BDB020721.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020721/BDB020721.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020721/BDB020721.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020721/BDB020721.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM490274 IC50 <100 nM High DOI: 10.7270/Q21C210W 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM490274 IC50 <100 nM High DOI: 10.7270/Q21C210W 1