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US10202360, Example 336

E3L015787
Internal ID: BDB015787
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB015787/BDB015787.sdf
Basic Properties
Compound ID
E3L015787
Internal ID
BDB015787
Molecular formula
C14H20N4O3S
Molecular weight
324.406000
Exact mass
324.125612
XLogP
1.2459
TPSA
85.9900
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
22 / 2
Activity summary
IC50 unknown 2750.00000000 nM
1 activity record(s) imported
InChIKey
UTGIDFLIPBZBJW-UHFFFAOYSA-N
SMILES
CCCS(=O)(=O)Nc1cc(-c2cc(C)c(=O)n(C)c2)nn1C
Aliases
BDBM345791 (preferred) US10202360, Example 336 (source_name) BDBM345791 (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:BDBM345791 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM345791 Open - 10.7270/Q2R213HG
PubChem CID132028464 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)nn1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015787/BDB015787.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015787/BDB015787.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015787/BDB015787.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015787/BDB015787.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015787/BDB015787.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM345791 IC50 2750 nM Low DOI: 10.7270/Q2R213HG 1