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BDBM464580

E3L019529
Internal ID: BDB019529
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019529/BDB019529.sdf
Basic Properties
Compound ID
E3L019529
Internal ID
BDB019529
Molecular formula
C32H36N6O5S
Molecular weight
616.744000
Exact mass
616.246789
XLogP
2.9000
TPSA
129.6300
HBA / HBD
8 / 2
Rotatable bonds
9
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 196.00000000 nM
1 activity record(s) imported
InChIKey
ISFOOHZGXXVIFR-UHFFFAOYSA-N
SMILES
C#CCCS(=O)(=O)n1cc(C)c2c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)cc(-c3ccc(N4CCN(C)CC4)nc3)cc21
Aliases
BDBM464580 (preferred) 1-but-3-ynylsulfonyl-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indole-4-carboxamide (source_name) BDBM464580 (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:BDBM464580 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM464580 Open - 10.7270/Q26113DT
PubChem CID139543715 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#CCCS(=O)(=O)n1cc(C)c2c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)cc(-c3ccc(N4CCN(C)CC4)nc3)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019529/BDB019529.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019529/BDB019529.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019529/BDB019529.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019529/BDB019529.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019529/BDB019529.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM464580 IC50 196 nM Moderate DOI: 10.7270/Q26113DT 1