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BDBM50366297

E3L054216
Internal ID: BDB054216
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB054216/BDB054216.sdf
Basic Properties
Compound ID
E3L054216
Internal ID
BDB054216
Molecular formula
C29H46O3
Molecular weight
442.684000
Exact mass
442.344695
XLogP
6.3351
TPSA
49.8300
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 8800.00000000 nM
1 activity record(s) imported
InChIKey
CXAIOGJTEZTHPI-USINDFECSA-N
SMILES
C=C1[C@@H](O)CC[C@@]2(C)[C@H]1C[C@H]1C(=O)CC[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]3(C)CC[C@]24O[C@]143
Aliases
BDBM50366297 (preferred) BDBM50366297 (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:BDBM50366297 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50366297 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@H]1C(=O)CC[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]3(C)CC[C@]24O[C@]143 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054216/BDB054216.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054216/BDB054216.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054216/BDB054216.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054216/BDB054216.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054216/BDB054216.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50366297 IC50 8800 nM Low DOI: 10.1021/acs.jnatprod.8b00281
PMID: 29989811 		1