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Kcn-1

E3L055044
Internal ID: BDB055044
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB055044/BDB055044.sdf
Basic Properties
Compound ID
E3L055044
Internal ID
BDB055044
Molecular formula
C26H27NO5S
Molecular weight
465.571000
Exact mass
465.160994
XLogP
5.2835
TPSA
65.0700
HBA / HBD
5 / 0
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
Kd unknown 345.00000000 nM
2 activity record(s) imported
InChIKey
IPZJNJPAVPZHJM-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)C=CC(C)(C)O3)c2ccccc2)cc1OC
Aliases
BDBM50396040 (preferred) Kcn-1 (source_name) BDBM50396040 (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:BDBM50396040 medium
; target=Histone acetyltransferase p300; Hypoxia-inducible factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50396040 Open - 10.1021/ml300042k; 10.1016/j.bmc.2019.01.042 PMID: 24936238; 30819620
PubChem CID16097752 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)C=CC(C)(C)O3)c2ccccc2)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055044/BDB055044.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055044/BDB055044.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055044/BDB055044.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055044/BDB055044.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055044/BDB055044.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50396040 Kd 345 nM Moderate DOI: 10.1021/ml300042k
PMID: 24936238 		1
Hypoxia-inducible factor 1-alpha
Q09472
E3 ligase component 		BindingDB:BDBM50396040 IC50 590 nM Moderate DOI: 10.1016/j.bmc.2019.01.042
PMID: 30819620 		1