< Back to small molecule database

US10202360, Example 50

E3L015503
Internal ID: BDB015503
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB015503/BDB015503.sdf
Basic Properties
Compound ID
E3L015503
Internal ID
BDB015503
Molecular formula
C24H26F2N4O4S
Molecular weight
504.559000
Exact mass
504.164283
XLogP
4.6344
TPSA
103.1800
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
IC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
GLQTYBNBHPIZQZ-UHFFFAOYSA-N
SMILES
Cc1cc(-c2cc(NS(=O)(=O)C(C)C)nc(Oc3ccc(F)cc3F)n2)cn(CC2CCC2)c1=O
Aliases
BDBM345505 (preferred) US10202360, Example 50 (source_name) BDBM345505 (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:BDBM345505 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM345505 Open - 10.7270/Q2R213HG
PubChem CID132033027 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2cc(NS(=O)(=O)C(C)C)nc(Oc3ccc(F)cc3F)n2)cn(CC2CCC2)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015503/BDB015503.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015503/BDB015503.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015503/BDB015503.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015503/BDB015503.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015503/BDB015503.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM345505 IC50 >5000 nM Low DOI: 10.7270/Q2R213HG 1