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Arylsulfonamide 64B

E3L057625
Internal ID: BDB057625
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB057625/BDB057625.sdf
Basic Properties
Compound ID
E3L057625
Internal ID
BDB057625
Molecular formula
C23H28N2O5S
Molecular weight
444.553000
Exact mass
444.171893
XLogP
4.0264
TPSA
77.9600
HBA / HBD
6 / 0
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 280.00000000 nM
1 activity record(s) imported
InChIKey
CQGIUFASDNXPRB-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)N(Cc2ccc3c(n2)C=CC(C)(C)O3)C2CCC2)cc1OC
Aliases
BDBM50484656 (preferred) Arylsulfonamide 64B (source_name) BDBM50484656 (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:BDBM50484656 medium
; target=Hypoxia-inducible factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50484656 Open - 10.1016/j.bmc.2019.01.042 PMID: 30819620
PubChem CID54575622 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)N(Cc2ccc3c(n2)C=CC(C)(C)O3)C2CCC2)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057625/BDB057625.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057625/BDB057625.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057625/BDB057625.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057625/BDB057625.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057625/BDB057625.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Hypoxia-inducible factor 1-alpha
Q09472
E3 ligase component 		BindingDB:BDBM50484656 IC50 280 nM Moderate DOI: 10.1016/j.bmc.2019.01.042
PMID: 30819620 		1