< Back to small molecule database

US11168070, Example 9

E3L022387
Internal ID: BDB022387
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB022387/BDB022387.sdf
Basic Properties
Compound ID
E3L022387
Internal ID
BDB022387
Molecular formula
C19H20N4O2
Molecular weight
336.395000
Exact mass
336.158626
XLogP
3.0721
TPSA
70.2500
HBA / HBD
3 / 2
Rotatable bonds
1
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 78.00000000 nM
1 activity record(s) imported
InChIKey
DIZHBCDYZGUUBM-UHFFFAOYSA-N
SMILES
CNC(=O)N1CCOc2ccc(-c3c(C)ccc4[nH]ncc34)cc2C1
Aliases
BDBM524202 (preferred) US11168070, Example 9 (source_name) BDBM524202 (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:BDBM524202 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM524202 Open - 10.7270/Q2BC42Q8
PubChem CID132181601 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)N1CCOc2ccc(-c3c(C)ccc4[nH]ncc34)cc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022387/BDB022387.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022387/BDB022387.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022387/BDB022387.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022387/BDB022387.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022387/BDB022387.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM524202 IC50 78 nM High DOI: 10.7270/Q2BC42Q8 1