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BDBM50537291

E3L059796
Internal ID: BDB059796
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB059796/BDB059796.sdf
Basic Properties
Compound ID
E3L059796
Internal ID
BDB059796
Molecular formula
C22H26N4O6S4
Molecular weight
570.740000
Exact mass
570.073519
XLogP
0.1922
TPSA
121.7000
HBA / HBD
10 / 2
Rotatable bonds
6
Heavy atoms / rings
36 / 7
Activity summary
Kd unknown 750.00000000 nM
2 activity record(s) imported
InChIKey
WGLWNZBIJQLQOG-GXRSIYKFSA-N
SMILES
CN1C(=O)[C@@]2(Cc3ccc(C[C@]45SS[C@](CO)(C(=O)N4C)N(C)C5=O)cc3)SS[C@]1(CO)C(=O)N2C
Aliases
BDBM50537291 (preferred) BDBM50537291 (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:BDBM50537291 medium
; target=Histone acetyltransferase p300; Hypoxia-inducible factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50537291 Open - 10.1016/j.bmc.2019.01.042 PMID: 30819620
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)[C@@]2(Cc3ccc(C[C@]45SS[C@](CO)(C(=O)N4C)N(C)C5=O)cc3)SS[C@]1(CO)C(=O)N2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059796/BDB059796.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059796/BDB059796.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059796/BDB059796.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059796/BDB059796.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059796/BDB059796.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50537291 Kd 750 nM Moderate DOI: 10.1016/j.bmc.2019.01.042
PMID: 30819620 		1
Hypoxia-inducible factor 1-alpha
Q09472
E3 ligase component 		BindingDB:BDBM50537291 IC50 1500 nM Low DOI: 10.1016/j.bmc.2019.01.042
PMID: 30819620 		1