< Back to small molecule database

US10202360, Example 201

E3L015652
Internal ID: BDB015652
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB015652/BDB015652.sdf
Basic Properties
Compound ID
E3L015652
Internal ID
BDB015652
Molecular formula
C15H21N5O4S
Molecular weight
367.431000
Exact mass
367.131425
XLogP
1.1762
TPSA
116.0700
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
25 / 2
Activity summary
IC50 unknown 2750.00000000 nM
1 activity record(s) imported
InChIKey
MACYBESEIFWYLQ-UHFFFAOYSA-N
SMILES
CCCS(=O)(=O)Nc1nc(OC(C)C)nc(-c2ccc(=O)n(C)c2)n1
Aliases
BDBM345656 (preferred) US10202360, Example 201 (source_name) BDBM345656 (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:BDBM345656 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM345656 Open - 10.7270/Q2R213HG
PubChem CID132033073 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCS(=O)(=O)Nc1nc(OC(C)C)nc(-c2ccc(=O)n(C)c2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015652/BDB015652.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015652/BDB015652.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015652/BDB015652.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015652/BDB015652.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015652/BDB015652.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM345656 IC50 2750 nM Low DOI: 10.7270/Q2R213HG 1