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BDBM490228

E3L020679
Internal ID: BDB020679
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB020679/BDB020679.sdf
Basic Properties
Compound ID
E3L020679
Internal ID
BDB020679
Molecular formula
C26H32BrN5O4
Molecular weight
558.477000
Exact mass
557.163767
XLogP
2.4429
TPSA
110.1500
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 550.00000000 nM
2 activity record(s) imported
InChIKey
ZONUOOUWOCURNW-UHFFFAOYSA-N
SMILES
Cc1cc(C)c(CNC(=O)c2cc3cc(Br)cn3c(C(C)N3CCN(C(=O)CO)CC3)c2C)c(=O)[nH]1
Aliases
BDBM490228 (preferred) 2-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-[4-(2-hydroxyacetyl)piperazin-1-yl]ethyl]-6-methylindolizine-7-carboxamide (source_name) BDBM490228 (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:BDBM490228 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM490228 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM490228 Open - 10.7270/Q21C210W
PubChem CID138733565 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)c(CNC(=O)c2cc3cc(Br)cn3c(C(C)N3CCN(C(=O)CO)CC3)c2C)c(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020679/BDB020679.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020679/BDB020679.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020679/BDB020679.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020679/BDB020679.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020679/BDB020679.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM490228 IC50 550 nM Moderate DOI: 10.7270/Q21C210W 1
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM490228 IC50 550 nM Moderate DOI: 10.7270/Q21C210W 1