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US11247989, Example 44

E3L023890
Internal ID: BDB023890
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB023890/BDB023890.sdf
Basic Properties
Compound ID
E3L023890
Internal ID
BDB023890
Molecular formula
C26H29N5O2
Molecular weight
443.551000
Exact mass
443.232125
XLogP
3.5275
TPSA
65.1800
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
33 / 6
Activity summary
IC50 unknown 6.29000000 nM
1 activity record(s) imported
InChIKey
YUXRHEXBKMCLLL-NRFANRHFSA-N
SMILES
CC(=O)N1CCc2c(c(C3=CCCc4cc(-c5cnn(C)c5)ccc43)nn2[C@H]2CCOC2)C1
Aliases
BDBM536870 (preferred) US11247989, Example 44 (source_name) BDBM536870 (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:BDBM536870 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM536870 Open - 10.7270/Q2X63R43
PubChem CID132169504 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(C3=CCCc4cc(-c5cnn(C)c5)ccc43)nn2[C@H]2CCOC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023890/BDB023890.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023890/BDB023890.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023890/BDB023890.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023890/BDB023890.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023890/BDB023890.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM536870 IC50 6.29 nM Very high DOI: 10.7270/Q2X63R43 1