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Chetomin

E3L055043
Internal ID: BDB055043
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB055043/BDB055043.sdf
Basic Properties
Compound ID
E3L055043
Internal ID
BDB055043
Molecular formula
C31H30N6O6S4
Molecular weight
710.885000
Exact mass
710.110967
XLogP
1.8735
TPSA
138.6600
HBA / HBD
11 / 3
Rotatable bonds
5
Heavy atoms / rings
47 / 11
Activity summary
IC50 unknown 540.00000000 nM
1 activity record(s) imported
InChIKey
ZRZWBWPDBOVIGQ-YWZWRZHGSA-N
SMILES
CN1C(=O)[C@]2(Cc3cn([C@]45C[C@@]67SS[C@@](CO)(C(=O)N6[C@H]4Nc4ccccc45)N(C)C7=O)c4ccccc34)SS[C@@]1(CO)C(=O)N2C
Aliases
BDBM50396027 (preferred) Chetomin (source_name) BDBM50396027 (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:BDBM50396027 medium
; target=Hypoxia-inducible factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50396027 Open - 10.1016/j.bmc.2019.01.042 PMID: 30819620
PubChem CID10417379 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)[C@]2(Cc3cn([C@]45C[C@@]67SS[C@@](CO)(C(=O)N6[C@H]4Nc4ccccc45)N(C)C7=O)c4ccccc34)SS[C@@]1(CO)C(=O)N2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055043/BDB055043.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055043/BDB055043.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055043/BDB055043.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055043/BDB055043.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055043/BDB055043.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Hypoxia-inducible factor 1-alpha
Q09472
E3 ligase component 		BindingDB:BDBM50396027 IC50 540 nM Moderate DOI: 10.1016/j.bmc.2019.01.042
PMID: 30819620 		1