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US12486251, Example 32

E3L003318
Internal ID: BDB003318
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB003318/BDB003318.sdf
Basic Properties
Compound ID
E3L003318
Internal ID
BDB003318
Molecular formula
C26H25F2N5O
Molecular weight
461.516000
Exact mass
461.202717
XLogP
5.4997
TPSA
63.0500
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 36.00000000 nM
1 activity record(s) imported
InChIKey
MUOPKSNBBFXQOT-UHFFFAOYSA-N
SMILES
CCn1cc(-c2cc3c(cc2C(F)F)N(c2nc(C(=O)NC)cc4ccccc24)CCC3)cn1
Aliases
BDBM70198 (preferred) US12486251, Example 32 (source_name) BDBM70198 (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:BDBM70198 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM70198 Open - 10.1016/j.bmcl.2008.05.064
PubChem CID167524064 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1cc(-c2cc3c(cc2C(F)F)N(c2nc(C(=O)NC)cc4ccccc24)CCC3)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003318/BDB003318.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003318/BDB003318.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003318/BDB003318.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003318/BDB003318.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003318/BDB003318.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM70198 IC50 36 nM High DOI: 10.1016/j.bmcl.2008.05.064 1