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BDBM50366332

E3L054220
Internal ID: BDB054220
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB054220/BDB054220.sdf
Basic Properties
Compound ID
E3L054220
Internal ID
BDB054220
Molecular formula
C29H46O3
Molecular weight
442.684000
Exact mass
442.344695
XLogP
6.3351
TPSA
46.5300
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
LTKPGLGDCJUKLL-RMLMQOSZSA-N
SMILES
C=C1[C@@H](O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@]35O[C@]4([C@H](C)CC[C@@H](C)C(C)C)CCC(=O)[C@@H]5C[C@@H]12
Aliases
BDBM50366332 (preferred) BDBM50366332 (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:BDBM50366332 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50366332 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]3CC[C@@]4(C)[C@]35O[C@]4([C@H](C)CC[C@@H](C)C(C)C)CCC(=O)[C@@H]5C[C@@H]12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054220/BDB054220.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054220/BDB054220.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054220/BDB054220.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054220/BDB054220.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054220/BDB054220.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50366332 IC50 >10000 nM Low DOI: 10.1021/acs.jnatprod.8b00281
PMID: 29989811 		1