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BDBM50467833

E3L057391
Internal ID: BDB057391
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB057391/BDB057391.sdf
Basic Properties
Compound ID
E3L057391
Internal ID
BDB057391
Molecular formula
C18H13ClN2O3S
Molecular weight
372.833000
Exact mass
372.033541
XLogP
3.6289
TPSA
62.5500
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 700.00000000 nM
2 activity record(s) imported
InChIKey
AYNCXNUUERDREH-UTGYAATFSA-N
SMILES
Cc1ccc(N2C(=O)/C(=C\C=C\c3ccco3)C(=O)NC2=S)cc1Cl
Aliases
BDBM50467833 (preferred) (5Z)-1-(3-chloro-4-methylphenyl)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (source_name) BDBM50467833 (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:BDBM50467833 medium
; target=Histone acetyltransferase p300
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50467833 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50467833 Open - 10.1016/j.bmc.2018.07.048 PMID: 30297119
PubChem CID1797300 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(N2C(=O)/C(=C\C=C\c3ccco3)C(=O)NC2=S)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057391/BDB057391.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057391/BDB057391.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057391/BDB057391.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057391/BDB057391.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057391/BDB057391.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50467833 IC50 3200 nM Low DOI: 10.1016/j.bmc.2018.07.048
PMID: 30297119 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50467833 IC50 700 nM Moderate DOI: 10.1016/j.bmc.2018.07.048
PMID: 30297119 		1