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US11247989, Example 61

E3L023905
Internal ID: BDB023905
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB023905/BDB023905.sdf
Basic Properties
Compound ID
E3L023905
Internal ID
BDB023905
Molecular formula
C19H20N4O3
Molecular weight
352.394000
Exact mass
352.153541
XLogP
2.2596
TPSA
80.2200
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 103.00000000 nM
1 activity record(s) imported
InChIKey
HWPHUYSBHLYXFP-UHFFFAOYSA-N
SMILES
COC(=O)c1cc(-c2nn(C)c3c2CN(C(C)=O)CC3)c2cc[nH]c2c1
Aliases
BDBM536886 (preferred) US11247989, Example 61 (source_name) BDBM536886 (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:BDBM536886 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM536886 Open - 10.7270/Q2X63R43
PubChem CID132186419 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1cc(-c2nn(C)c3c2CN(C(C)=O)CC3)c2cc[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023905/BDB023905.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023905/BDB023905.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023905/BDB023905.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023905/BDB023905.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023905/BDB023905.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM536886 IC50 103 nM Moderate DOI: 10.7270/Q2X63R43 1