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US12486251, Example 53

E3L003339
Internal ID: BDB003339
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB003339/BDB003339.sdf
Basic Properties
Compound ID
E3L003339
Internal ID
BDB003339
Molecular formula
C26H25F2N7O
Molecular weight
489.530000
Exact mass
489.208865
XLogP
4.0191
TPSA
87.9700
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
JQUIOXURYBVTFV-UHFFFAOYSA-N
SMILES
CNC(=O)c1cc2cccnc2c(N2CCCc3cc(-c4cnn(C5CNC5)c4)c(C(F)F)cc32)n1
Aliases
BDBM70219 (preferred) US12486251, Example 53 (source_name) BDBM70219 (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:BDBM70219 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM70219 Open - 10.1016/j.bmcl.2008.05.064
PubChem CID167524049 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1cc2cccnc2c(N2CCCc3cc(-c4cnn(C5CNC5)c4)c(C(F)F)cc32)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003339/BDB003339.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003339/BDB003339.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003339/BDB003339.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003339/BDB003339.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003339/BDB003339.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM70219 IC50 14 nM High DOI: 10.1016/j.bmcl.2008.05.064 1