< Back to small molecule database

US11058688, Example 50

E3L021019
Internal ID: BDB021019
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB021019/BDB021019.sdf
Basic Properties
Compound ID
E3L021019
Internal ID
BDB021019
Molecular formula
C23H28N8O
Molecular weight
432.532000
Exact mass
432.238608
XLogP
3.1157
TPSA
85.8000
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
ZPBXIFIPWXIMHU-UHFFFAOYSA-N
SMILES
CNC(=O)N1CCn2c(C(C)C)nc(-c3ccc4c(c3)c(-c3cnn(C)c3)nn4C)c2C1
Aliases
BDBM511349 (preferred) US11058688, Example 50 (source_name) BDBM511349 (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:BDBM511349 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM511349 Open - 10.7270/Q2CC13VN
PubChem CID139530468 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)N1CCn2c(C(C)C)nc(-c3ccc4c(c3)c(-c3cnn(C)c3)nn4C)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021019/BDB021019.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021019/BDB021019.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021019/BDB021019.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021019/BDB021019.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021019/BDB021019.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM511349 IC50 12 nM High DOI: 10.7270/Q2CC13VN 1