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BDBM464572

E3L019521
Internal ID: BDB019521
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019521/BDB019521.sdf
Basic Properties
Compound ID
E3L019521
Internal ID
BDB019521
Molecular formula
C30H38N6O4S
Molecular weight
578.739000
Exact mass
578.267525
XLogP
2.8362
TPSA
118.7100
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 160.00000000 nM
1 activity record(s) imported
InChIKey
MRSABGAGWFPBGX-UHFFFAOYSA-N
SMILES
Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C)CC4)nc3)cc3c2CCN3S(=O)(=O)C(C)C)c(=O)[nH]1
Aliases
BDBM464572 (preferred) N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-propan-2-ylsulfonyl-2,3-dihydroindole-4-carboxamide (source_name) BDBM464572 (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:BDBM464572 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM464572 Open - 10.7270/Q26113DT
PubChem CID139543611 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C)CC4)nc3)cc3c2CCN3S(=O)(=O)C(C)C)c(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019521/BDB019521.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019521/BDB019521.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019521/BDB019521.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019521/BDB019521.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019521/BDB019521.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM464572 IC50 160 nM Moderate DOI: 10.7270/Q26113DT 1