< Back to small molecule database

US10206931, Example 105

E3L016228
Internal ID: BDB016228
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016228/BDB016228.sdf
Basic Properties
Compound ID
E3L016228
Internal ID
BDB016228
Molecular formula
C18H15N3O3
Molecular weight
321.336000
Exact mass
321.111341
XLogP
2.9201
TPSA
91.2200
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
24 / 3
Activity summary
IC50 > 19700.00000000 nM
1 activity record(s) imported
InChIKey
QAPGYFHGMNGXRD-LLVKDONJSA-N
SMILES
C[C@@H]1CC(=O)Nc2cccc(C(=O)Nc3ccc(C#N)cc3)c2O1
Aliases
BDBM349298 (preferred) US10206931, Example 105 (source_name) BDBM349298 (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:BDBM349298 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349298 Open - 10.7270/Q2GM89FR
PubChem CID121277969 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)Nc3ccc(C#N)cc3)c2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016228/BDB016228.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016228/BDB016228.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016228/BDB016228.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016228/BDB016228.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016228/BDB016228.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349298 IC50 >19700 nM Low DOI: 10.7270/Q2GM89FR 1