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US11247989, Example 32

E3L023878
Internal ID: BDB023878
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB023878/BDB023878.sdf
Basic Properties
Compound ID
E3L023878
Internal ID
BDB023878
Molecular formula
C27H27N7O2
Molecular weight
481.560000
Exact mass
481.222623
XLogP
3.6266
TPSA
101.8600
HBA / HBD
6 / 0
Rotatable bonds
3
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 5.64000000 nM
1 activity record(s) imported
InChIKey
IHBLVUOMYJSFGF-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(-c3cccc4c(C#N)c(-c5cnn(C)c5)ncc34)nn2C2CCOCC2)C1
Aliases
BDBM536858 (preferred) US11247989, Example 32 (source_name) BDBM536858 (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:BDBM536858 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM536858 Open - 10.7270/Q2X63R43
PubChem CID132169146 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(-c3cccc4c(C#N)c(-c5cnn(C)c5)ncc34)nn2C2CCOCC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023878/BDB023878.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023878/BDB023878.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023878/BDB023878.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023878/BDB023878.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023878/BDB023878.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM536858 IC50 5.64 nM Very high DOI: 10.7270/Q2X63R43 1