< Back to small molecule database

BDBM50524836

E3L059148
Internal ID: BDB059148
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB059148/BDB059148.sdf
Basic Properties
Compound ID
E3L059148
Internal ID
BDB059148
Molecular formula
C22H26N4O6S4
Molecular weight
570.740000
Exact mass
570.073519
XLogP
0.1922
TPSA
121.7000
HBA / HBD
10 / 2
Rotatable bonds
6
Heavy atoms / rings
36 / 7
Activity summary
IC50 unknown 1500.00000000 nM
2 activity record(s) imported
InChIKey
WGLWNZBIJQLQOG-CMOCDZPBSA-N
SMILES
CN1C(=O)[C@]2(Cc3ccc(C[C@@]45SS[C@@](CO)(C(=O)N4C)N(C)C5=O)cc3)SS[C@@]1(CO)C(=O)N2C
Aliases
BDBM50524836 (preferred) BDBM50524836 (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:BDBM50524836 medium
; target=CREB-binding protein
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50524836 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50524836 Open - 10.1021/acs.jmedchem.8b01596 PMID: 30682255
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)[C@]2(Cc3ccc(C[C@@]45SS[C@@](CO)(C(=O)N4C)N(C)C5=O)cc3)SS[C@@]1(CO)C(=O)N2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059148/BDB059148.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059148/BDB059148.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059148/BDB059148.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059148/BDB059148.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059148/BDB059148.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q09472
E3 ligase component 		BindingDB:BDBM50524836 IC50 1500 nM Low DOI: 10.1021/acs.jmedchem.8b01596
PMID: 30682255 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50524836 IC50 1500 nM Low DOI: 10.1021/acs.jmedchem.8b01596
PMID: 30682255 		1