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US12486251, Example 60

E3L003347
Internal ID: BDB003347
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB003347/BDB003347.sdf
Basic Properties
Compound ID
E3L003347
Internal ID
BDB003347
Molecular formula
C23H21N5O2
Molecular weight
399.454000
Exact mass
399.169525
XLogP
3.5254
TPSA
72.2800
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 58.00000000 nM
1 activity record(s) imported
InChIKey
GGTMWQUABJARET-UHFFFAOYSA-N
SMILES
CNC(=O)c1cc2ccccc2c(N2CCOc3cc(-c4cnn(C)c4)ccc32)n1
Aliases
BDBM70458 (preferred) US12486251, Example 60 (source_name) BDBM70458 (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:BDBM70458 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM70458 Open - 10.1016/j.bmcl.2008.05.064
PubChem CID166806611 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1cc2ccccc2c(N2CCOc3cc(-c4cnn(C)c4)ccc32)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003347/BDB003347.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003347/BDB003347.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003347/BDB003347.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003347/BDB003347.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003347/BDB003347.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM70458 IC50 58 nM High DOI: 10.1016/j.bmcl.2008.05.064 1