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BDBM490185

E3L020641
Internal ID: BDB020641
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB020641/BDB020641.sdf
Basic Properties
Compound ID
E3L020641
Internal ID
BDB020641
Molecular formula
C27H34BrN5O3
Molecular weight
556.505000
Exact mass
555.184502
XLogP
4.0826
TPSA
89.9200
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 550.00000000 nM
2 activity record(s) imported
InChIKey
FYYXDFIRBNSRDM-UHFFFAOYSA-N
SMILES
CCN(c1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)cc2cc(Br)cn12)C1CCN(C(C)=O)CC1
Aliases
BDBM490185 (preferred) 5-[(1-acetylpiperidin-4-yl)-ethylamino]-2-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide (source_name) BDBM490185 (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:BDBM490185 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM490185 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM490185 Open - 10.7270/Q21C210W
PubChem CID138733383 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(Br)cn12)C1CCN(C(C)=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020641/BDB020641.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020641/BDB020641.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020641/BDB020641.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020641/BDB020641.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020641/BDB020641.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM490185 IC50 550 nM Moderate DOI: 10.7270/Q21C210W 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM490185 IC50 550 nM Moderate DOI: 10.7270/Q21C210W 1