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US9890166, Example 63

E3L016832
Internal ID: BDB016832
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016832/BDB016832.sdf
Basic Properties
Compound ID
E3L016832
Internal ID
BDB016832
Molecular formula
C23H23ClN6O2
Molecular weight
450.930000
Exact mass
450.157102
XLogP
4.4659
TPSA
78.0700
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 21900.00000000 nM
1 activity record(s) imported
InChIKey
BHHISRQWOKUVFO-UHFFFAOYSA-N
SMILES
COc1cc(N2C(=O)c3nc(C)n(C(C)C)c3C2c2ccc(Cl)cc2)cc2c1nnn2C
Aliases
BDBM380676 (preferred) US9890166, Example 63 (source_name) BDBM380676 (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:BDBM380676 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM380676 Open - 10.7270/Q2TM7DFQ
PubChem CID86566906 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(N2C(=O)c3nc(C)n(C(C)C)c3C2c2ccc(Cl)cc2)cc2c1nnn2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016832/BDB016832.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016832/BDB016832.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016832/BDB016832.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016832/BDB016832.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016832/BDB016832.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM380676 IC50 21900 nM Low DOI: 10.7270/Q2TM7DFQ 1