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US9890166, Example 54

E3L016823
Internal ID: BDB016823
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016823/BDB016823.sdf
Basic Properties
Compound ID
E3L016823
Internal ID
BDB016823
Molecular formula
C26H23ClN8O4
Molecular weight
546.975000
Exact mass
546.153079
XLogP
3.6572
TPSA
121.7900
HBA / HBD
9 / 0
Rotatable bonds
6
Heavy atoms / rings
39 / 6
Activity summary
IC50 > 37000.00000000 nM
1 activity record(s) imported
InChIKey
HXENBKGGEPBXOQ-UHFFFAOYSA-N
SMILES
COc1ncc(-c2nc3c(n2C)C(c2ccc(Cl)cc2)N(c2cc(OC)c4nnc(C)n4c2)C3=O)c(OC)n1
Aliases
BDBM380667 (preferred) US9890166, Example 54 (source_name) BDBM380667 (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:BDBM380667 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM380667 Open - 10.7270/Q2TM7DFQ
PubChem CID86566780 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(-c2nc3c(n2C)C(c2ccc(Cl)cc2)N(c2cc(OC)c4nnc(C)n4c2)C3=O)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016823/BDB016823.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016823/BDB016823.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016823/BDB016823.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016823/BDB016823.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016823/BDB016823.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM380667 IC50 >37000 nM Low DOI: 10.7270/Q2TM7DFQ 1