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BDBM50366309

E3L054218
Internal ID: BDB054218
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB054218/BDB054218.sdf
Basic Properties
Compound ID
E3L054218
Internal ID
BDB054218
Molecular formula
C29H46O4
Molecular weight
458.683000
Exact mass
458.339610
XLogP
5.4500
TPSA
70.0600
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
SMXYJBQGYKOMBY-XYUYFOLPSA-N
SMILES
C=C1[C@@H](O)CC[C@@]2(C)[C@H]1C[C@]1(O)C(=O)CC[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]3(C)CC[C@]24O[C@@]413
Aliases
BDBM50366309 (preferred) BDBM50366309 (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:BDBM50366309 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50366309 Open - 10.1021/acs.jnatprod.8b00281 PMID: 29989811
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C1[C@@H](O)CC[C@@]2(C)[C@H]1C[C@]1(O)C(=O)CC[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]3(C)CC[C@]24O[C@@]413 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054218/BDB054218.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054218/BDB054218.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054218/BDB054218.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054218/BDB054218.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054218/BDB054218.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50366309 IC50 >10000 nM Low DOI: 10.1021/acs.jnatprod.8b00281
PMID: 29989811 		1