< Back to small molecule database

US11247989, Example 55

E3L023900
Internal ID: BDB023900
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB023900/BDB023900.sdf
Basic Properties
Compound ID
E3L023900
Internal ID
BDB023900
Molecular formula
C17H18N4O
Molecular weight
294.358000
Exact mass
294.148061
XLogP
2.4730
TPSA
53.9200
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 100.00000000 nM
1 activity record(s) imported
InChIKey
YAOPYMWNGQHROH-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(-c3cccc4[nH]ccc34)nn2C)C1
Aliases
BDBM536880 (preferred) US11247989, Example 55 (source_name) BDBM536880 (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:BDBM536880 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM536880 Open - 10.7270/Q2X63R43
PubChem CID132186430 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(-c3cccc4[nH]ccc34)nn2C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023900/BDB023900.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023900/BDB023900.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023900/BDB023900.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023900/BDB023900.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023900/BDB023900.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM536880 IC50 100 nM High DOI: 10.7270/Q2X63R43 1