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BDBM464543

E3L019495
Internal ID: BDB019495
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019495/BDB019495.sdf
Basic Properties
Compound ID
E3L019495
Internal ID
BDB019495
Molecular formula
C33H37N5O7S
Molecular weight
647.754000
Exact mass
647.241370
XLogP
3.4630
TPSA
155.8500
HBA / HBD
9 / 3
Rotatable bonds
11
Heavy atoms / rings
46 / 6
Activity summary
IC50 unknown 8.00000000 nM
2 activity record(s) imported
InChIKey
RMTWHRRCJFXDNQ-UHFFFAOYSA-N
SMILES
C=CCC1(S(=O)(=O)n2cc(O)c3c(C(=O)NCc4c(OC)cc(C)[nH]c4=O)cc(-c4ccc(CN5CCOCC5)nc4)cc32)CC1
Aliases
BDBM464543 (preferred) 3-hydroxy-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide (source_name) BDBM464543 (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:BDBM464543 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM464543 Open - 10.7270/Q26113DT
PubChem CID177666275 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCC1(S(=O)(=O)n2cc(O)c3c(C(=O)NCc4c(OC)cc(C)[nH]c4=O)cc(-c4ccc(CN5CCOCC5)nc4)cc32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019495/BDB019495.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019495/BDB019495.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019495/BDB019495.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019495/BDB019495.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019495/BDB019495.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM464543 IC50 8 nM Very high DOI: 10.7270/Q26113DT 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM464543 IC50 10 nM Very high DOI: 10.7270/Q26113DT 1