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US10206931, Example 149

E3L016266
Internal ID: BDB016266
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016266/BDB016266.sdf
Basic Properties
Compound ID
E3L016266
Internal ID
BDB016266
Molecular formula
C22H26N2O4S
Molecular weight
414.527000
Exact mass
414.161328
XLogP
4.8178
TPSA
67.8700
HBA / HBD
5 / 1
Rotatable bonds
1
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 318.00000000 nM
1 activity record(s) imported
InChIKey
UWQPEIABRDXMTQ-CYBMUJFWSA-N
SMILES
C[C@@H]1CC(=O)Nc2cccc(-c3cc4c(s3)CCN(C(=O)OC(C)(C)C)C4)c2O1
Aliases
BDBM349341 (preferred) US10206931, Example 149 (source_name) BDBM349341 (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:BDBM349341 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349341 Open - 10.7270/Q2GM89FR
PubChem CID121278161 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CC(=O)Nc2cccc(-c3cc4c(s3)CCN(C(=O)OC(C)(C)C)C4)c2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016266/BDB016266.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016266/BDB016266.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016266/BDB016266.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016266/BDB016266.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016266/BDB016266.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349341 IC50 318 nM Moderate DOI: 10.7270/Q2GM89FR 1