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US12486251, Example 17

E3L003299
Internal ID: BDB003299
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB003299/BDB003299.sdf
Basic Properties
Compound ID
E3L003299
Internal ID
BDB003299
Molecular formula
C30H31F2N5O2
Molecular weight
531.607000
Exact mass
531.244582
XLogP
5.9108
TPSA
72.2800
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
ARPTWDJWFZJEPL-UHFFFAOYSA-N
SMILES
CNC(=O)c1cc2ccc(C3CCOCC3)cc2c(N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)n1
Aliases
BDBM67566 (preferred) US12486251, Example 17 (source_name) BDBM67566 (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:BDBM67566 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM67566 Open - 10.1016/j.bmcl.2008.05.064
PubChem CID166806612 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1cc2ccc(C3CCOCC3)cc2c(N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003299/BDB003299.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003299/BDB003299.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003299/BDB003299.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003299/BDB003299.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003299/BDB003299.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM67566 IC50 12 nM High DOI: 10.1016/j.bmcl.2008.05.064 1