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US10899769, Example 59

E3L020513
Internal ID: BDB020513
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB020513/BDB020513.sdf
Basic Properties
Compound ID
E3L020513
Internal ID
BDB020513
Molecular formula
C26H25N7O
Molecular weight
451.534000
Exact mass
451.212058
XLogP
4.0893
TPSA
92.6300
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 496.00000000 nM
1 activity record(s) imported
InChIKey
VBRWZRVQWASOOS-UHFFFAOYSA-N
SMILES
Cc1c(-c2nc3cccc(-c4nc(C5CC5)n5c4CN(C)C(=O)C5C)c3cc2C#N)cnn1C
Aliases
BDBM480576 (preferred) US10899769, Example 59 (source_name) BDBM480576 (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:BDBM480576 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM480576 Open - 10.7270/Q2H41VJJ
PubChem CID139571118 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(-c2nc3cccc(-c4nc(C5CC5)n5c4CN(C)C(=O)C5C)c3cc2C#N)cnn1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020513/BDB020513.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020513/BDB020513.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020513/BDB020513.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020513/BDB020513.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020513/BDB020513.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM480576 IC50 496 nM Moderate DOI: 10.7270/Q2H41VJJ 1