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Pfi-1

E3L055063
Internal ID: BDB055063
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB055063/BDB055063.sdf
Basic Properties
Compound ID
E3L055063
Internal ID
BDB055063
Molecular formula
C16H17N3O4S
Molecular weight
347.396000
Exact mass
347.093977
XLogP
2.4733
TPSA
87.7400
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
Kd unknown 49000.00000000 nM
1 activity record(s) imported
InChIKey
TXZPMHLMPKIUGK-UHFFFAOYSA-N
SMILES
COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)CN(C)C(=O)N2
Aliases
BDBM50399434 (preferred) Pfi-1 (source_name) BDBM50399434 (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:BDBM50399434 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50399434 Open - 10.1021/jm3010515 PMID: 23095041
PubChem CID71271629 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)CN(C)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055063/BDB055063.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055063/BDB055063.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055063/BDB055063.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055063/BDB055063.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055063/BDB055063.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50399434 Kd 49000 nM Low DOI: 10.1021/jm3010515
PMID: 23095041 		1