< Back to small molecule database

US10206931, Example 79

E3L016202
Internal ID: BDB016202
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016202/BDB016202.sdf
Basic Properties
Compound ID
E3L016202
Internal ID
BDB016202
Molecular formula
C18H18N2O3
Molecular weight
310.353000
Exact mass
310.131742
XLogP
3.1862
TPSA
67.4300
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 838.00000000 nM
1 activity record(s) imported
InChIKey
MVDOFIXQIOZEMT-GFCCVEGCSA-N
SMILES
C[C@@H]1CC(=O)Nc2cccc(C(=O)OCc3ccccc3)c2N1
Aliases
BDBM349272 (preferred) US10206931, Example 79 (source_name) BDBM349272 (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:BDBM349272 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349272 Open - 10.7270/Q2GM89FR
PubChem CID121271834 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CC(=O)Nc2cccc(C(=O)OCc3ccccc3)c2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016202/BDB016202.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016202/BDB016202.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016202/BDB016202.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016202/BDB016202.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016202/BDB016202.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349272 IC50 838 nM Moderate DOI: 10.7270/Q2GM89FR 1