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US10202360, Example 133

E3L015584
Internal ID: BDB015584
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB015584/BDB015584.sdf
Basic Properties
Compound ID
E3L015584
Internal ID
BDB015584
Molecular formula
C20H18N4O4S
Molecular weight
410.455000
Exact mass
410.104876
XLogP
2.5266
TPSA
114.9400
HBA / HBD
7 / 0
Rotatable bonds
4
Heavy atoms / rings
29 / 3
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
OJHRNTFYJMBKFW-UHFFFAOYSA-N
SMILES
Cc1cccc(C#N)c1Oc1nc(-c2cc(C)c(=O)n(C)c2)cc(S(C)(=O)=O)n1
Aliases
BDBM345588 (preferred) US10202360, Example 133 (source_name) BDBM345588 (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:BDBM345588 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM345588 Open - 10.7270/Q2R213HG
PubChem CID132028443 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(C#N)c1Oc1nc(-c2cc(C)c(=O)n(C)c2)cc(S(C)(=O)=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015584/BDB015584.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015584/BDB015584.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015584/BDB015584.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015584/BDB015584.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015584/BDB015584.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM345588 IC50 <500 nM Uncertain DOI: 10.7270/Q2R213HG 1