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US10696655, Example 9

E3L018907
Internal ID: BDB018907
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB018907/BDB018907.sdf
Basic Properties
Compound ID
E3L018907
Internal ID
BDB018907
Molecular formula
C19H22N4O2
Molecular weight
338.411000
Exact mass
338.174276
XLogP
2.7757
TPSA
91.4400
HBA / HBD
4 / 3
Rotatable bonds
2
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 78.00000000 nM
1 activity record(s) imported
InChIKey
URVQTKOWNPVCAZ-UHFFFAOYSA-N
SMILES
CNC(=O)N1CCOc2ccc(-c3c(C)ccc(N)c3C=N)cc2C1
Aliases
BDBM448536 (preferred) US10696655, Example 9 (source_name) BDBM448536 (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:BDBM448536 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM448536 Open - 10.7270/Q2BV7KP0
PubChem CID132181598 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)N1CCOc2ccc(-c3c(C)ccc(N)c3C=N)cc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018907/BDB018907.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018907/BDB018907.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018907/BDB018907.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018907/BDB018907.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018907/BDB018907.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM448536 IC50 78 nM High DOI: 10.7270/Q2BV7KP0 1