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US10206931, Example 156

E3L016273
Internal ID: BDB016273
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016273/BDB016273.sdf
Basic Properties
Compound ID
E3L016273
Internal ID
BDB016273
Molecular formula
C18H17N3O2
Molecular weight
307.353000
Exact mass
307.132077
XLogP
3.3498
TPSA
56.1500
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 143.00000000 nM
1 activity record(s) imported
InChIKey
GATIFVHNUCGIEW-LLVKDONJSA-N
SMILES
C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(cnn4C)c3)c2O1
Aliases
BDBM349348 (preferred) US10206931, Example 156 (source_name) BDBM349348 (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:BDBM349348 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349348 Open - 10.7270/Q2GM89FR
PubChem CID121278152 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(cnn4C)c3)c2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016273/BDB016273.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016273/BDB016273.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016273/BDB016273.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016273/BDB016273.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016273/BDB016273.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349348 IC50 143 nM Moderate DOI: 10.7270/Q2GM89FR 1