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US11058688, Example 31

E3L021001
Internal ID: BDB021001
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB021001/BDB021001.sdf
Basic Properties
Compound ID
E3L021001
Internal ID
BDB021001
Molecular formula
C22H24N8O2
Molecular weight
432.488000
Exact mass
432.202222
XLogP
1.5590
TPSA
102.8700
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 611.00000000 nM
1 activity record(s) imported
InChIKey
ZWRNEPFDQBOZIJ-UHFFFAOYSA-N
SMILES
CNC(=O)c1nc(-c2ccc3c(c2)c(-c2cnn(C)c2)nn3C)c2n1CCN(C(C)=O)C2
Aliases
BDBM511330 (preferred) US11058688, Example 31 (source_name) BDBM511330 (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:BDBM511330 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM511330 Open - 10.7270/Q2CC13VN
PubChem CID139530398 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1nc(-c2ccc3c(c2)c(-c2cnn(C)c2)nn3C)c2n1CCN(C(C)=O)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021001/BDB021001.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021001/BDB021001.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021001/BDB021001.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021001/BDB021001.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021001/BDB021001.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM511330 IC50 611 nM Moderate DOI: 10.7270/Q2CC13VN 1