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Ischemin

E3L056409
Internal ID: BDB056409
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB056409/BDB056409.sdf
Basic Properties
Compound ID
E3L056409
Internal ID
BDB056409
Molecular formula
C15H17N3O4S
Molecular weight
335.385000
Exact mass
335.093977
XLogP
3.5618
TPSA
125.3400
HBA / HBD
6 / 3
Rotatable bonds
3
Heavy atoms / rings
23 / 2
Activity summary
IC50 unknown 5000.00000000 nM
2 activity record(s) imported
InChIKey
UUECJWRVDTUDCB-UHFFFAOYSA-N
SMILES
Cc1cc(N=Nc2cc(S(=O)(=O)O)c(C)cc2C)c(N)cc1O
Aliases
BDBM50443249 (preferred) Ischemin (source_name) BDBM50443249 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50443249 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50443249 Open - 10.1021/acs.jmedchem.5b00171; 10.1021/acs.jmedchem.5b01502 PMID: 26125948; 26701186
PubChem CID135566302 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N=Nc2cc(S(=O)(=O)O)c(C)cc2C)c(N)cc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056409/BDB056409.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056409/BDB056409.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056409/BDB056409.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056409/BDB056409.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056409/BDB056409.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50443249 IC50 5000 nM Low DOI: 10.1021/acs.jmedchem.5b01502
PMID: 26701186 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50443249 IC50 5000 nM Low DOI: 10.1021/acs.jmedchem.5b00171
PMID: 26125948 		1