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US12486251, Example 31

E3L003317
Internal ID: BDB003317
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB003317/BDB003317.sdf
Basic Properties
Compound ID
E3L003317
Internal ID
BDB003317
Molecular formula
C26H25F2N3O2
Molecular weight
449.501000
Exact mass
449.191483
XLogP
5.4200
TPSA
54.4600
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 49.00000000 nM
1 activity record(s) imported
InChIKey
MYHSVXPVKLESGH-UHFFFAOYSA-N
SMILES
CNC(=O)c1cc2ccccc2c(N2CCCc3cc(C4=CCOCC4)c(C(F)F)cc32)n1
Aliases
BDBM70197 (preferred) US12486251, Example 31 (source_name) BDBM70197 (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:BDBM70197 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM70197 Open - 10.1016/j.bmcl.2008.05.064
PubChem CID167524058 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1cc2ccccc2c(N2CCCc3cc(C4=CCOCC4)c(C(F)F)cc32)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003317/BDB003317.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003317/BDB003317.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003317/BDB003317.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003317/BDB003317.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003317/BDB003317.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM70197 IC50 49 nM High DOI: 10.1016/j.bmcl.2008.05.064 1