< Back to small molecule database

US11058688, Example 98

E3L021065
Internal ID: BDB021065
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB021065/BDB021065.sdf
Basic Properties
Compound ID
E3L021065
Internal ID
BDB021065
Molecular formula
C26H26N8O
Molecular weight
466.549000
Exact mass
466.222957
XLogP
3.7113
TPSA
104.6600
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 25.00000000 nM
1 activity record(s) imported
InChIKey
QARDFCLBVYCPFJ-UHFFFAOYSA-N
SMILES
CNC(=O)N1CCn2c(C3CC3)nc(-c3cccc4nc(-c5cn(C)nc5C)c(C#N)cc34)c2C1
Aliases
BDBM511399 (preferred) US11058688, Example 98 (source_name) BDBM511399 (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:BDBM511399 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM511399 Open - 10.7270/Q2CC13VN
PubChem CID139530493 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)N1CCn2c(C3CC3)nc(-c3cccc4nc(-c5cn(C)nc5C)c(C#N)cc34)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021065/BDB021065.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021065/BDB021065.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021065/BDB021065.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021065/BDB021065.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021065/BDB021065.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM511399 IC50 25 nM High DOI: 10.7270/Q2CC13VN 1