< Back to small molecule database

BDBM50524837

E3L059149
Internal ID: BDB059149
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB059149/BDB059149.sdf
Basic Properties
Compound ID
E3L059149
Internal ID
BDB059149
Molecular formula
C23H16N2O2S2
Molecular weight
416.527000
Exact mass
416.065320
XLogP
5.2622
TPSA
57.2400
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 100.00000000 nM
2 activity record(s) imported
InChIKey
CSPFQCUYXIOJQI-STZFKDTASA-N
SMILES
N#Cc1ccc(-c2ccc(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)o2)cc1
Aliases
BDBM50524837 (preferred) 4-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile (source_name) BDBM50524837 (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:BDBM50524837 medium
; target=CREB-binding protein
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50524837 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50524837 Open - 10.1021/acs.jmedchem.8b01596 PMID: 30682255
PubChem CID11625850 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(-c2ccc(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)o2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059149/BDB059149.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059149/BDB059149.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059149/BDB059149.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059149/BDB059149.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059149/BDB059149.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50524837 IC50 100 nM High DOI: 10.1021/acs.jmedchem.8b01596
PMID: 30682255 		1
CREB-binding protein
Q09472
E3 ligase component 		BindingDB:BDBM50524837 IC50 100 nM High DOI: 10.1021/acs.jmedchem.8b01596
PMID: 30682255 		1