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BDBM50562137

E3L060635
Internal ID: BDB060635
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB060635/BDB060635.sdf
Basic Properties
Compound ID
E3L060635
Internal ID
BDB060635
Molecular formula
C26H43N8O18P3S
Molecular weight
880.657000
Exact mass
880.162887
XLogP
-2.3100
TPSA
392.7300
HBA / HBD
18 / 10
Rotatable bonds
25
Heavy atoms / rings
56 / 3
Activity summary
IC50 unknown 500.00000000 nM
1 activity record(s) imported
InChIKey
KISQSMZZUCEFRC-QEBMULIISA-N
SMILES
CC(=O)N[C@@H](CCCCNC(=O)CSCCNC(=O)[C@H](O)CCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(N)=O
Aliases
BDBM50562137 (preferred) BDBM50562137 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50562137 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50562137 Open - 10.1016/j.ejmech.2020.112861 PMID: 33045661
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N[C@@H](CCCCNC(=O)CSCCNC(=O)[C@H](O)CCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060635/BDB060635.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060635/BDB060635.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060635/BDB060635.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060635/BDB060635.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060635/BDB060635.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50562137 IC50 500 nM Moderate DOI: 10.1016/j.ejmech.2020.112861
PMID: 33045661 		1