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US11247989, Example 34

E3L023880
Internal ID: BDB023880
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB023880/BDB023880.sdf
Basic Properties
Compound ID
E3L023880
Internal ID
BDB023880
Molecular formula
C27H31N7O2
Molecular weight
485.592000
Exact mass
485.253923
XLogP
3.8562
TPSA
90.1000
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 1.45000000 nM
1 activity record(s) imported
InChIKey
IPWVATCRLKASLP-UHFFFAOYSA-N
SMILES
CNC(=O)N1CCc2c(c(-c3cccc4c(C)c(-c5cnn(C)c5)ncc34)nn2C2CCOCC2)C1
Aliases
BDBM536860 (preferred) US11247989, Example 34 (source_name) BDBM536860 (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:BDBM536860 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM536860 Open - 10.7270/Q2X63R43
PubChem CID132169462 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)N1CCc2c(c(-c3cccc4c(C)c(-c5cnn(C)c5)ncc34)nn2C2CCOCC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023880/BDB023880.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023880/BDB023880.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023880/BDB023880.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023880/BDB023880.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023880/BDB023880.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM536860 IC50 1.45 nM Very high DOI: 10.7270/Q2X63R43 1