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US10202360, Example 42

E3L015495
Internal ID: BDB015495
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB015495/BDB015495.sdf
Basic Properties
Compound ID
E3L015495
Internal ID
BDB015495
Molecular formula
C22H25ClN4O4S
Molecular weight
476.986000
Exact mass
476.128504
XLogP
4.3105
TPSA
103.1800
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
32 / 3
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
BJTJNOTZKXBMAZ-UHFFFAOYSA-N
SMILES
CCCS(=O)(=O)Nc1cc(-c2cc(C)c(=O)n(C)c2)nc(Oc2c(Cl)cccc2CC)n1
Aliases
BDBM345497 (preferred) US10202360, Example 42 (source_name) BDBM345497 (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:BDBM345497 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM345497 Open - 10.7270/Q2R213HG
PubChem CID132033508 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCS(=O)(=O)Nc1cc(-c2cc(C)c(=O)n(C)c2)nc(Oc2c(Cl)cccc2CC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015495/BDB015495.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015495/BDB015495.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015495/BDB015495.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015495/BDB015495.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015495/BDB015495.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM345497 IC50 <500 nM Uncertain DOI: 10.7270/Q2R213HG 1