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US12486251, Example 26

E3L003312
Internal ID: BDB003312
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB003312/BDB003312.sdf
Basic Properties
Compound ID
E3L003312
Internal ID
BDB003312
Molecular formula
C28H28F2N6O3S
Molecular weight
566.634000
Exact mass
566.191166
XLogP
4.5567
TPSA
100.4300
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
QQDLNXBOGWTBNQ-UHFFFAOYSA-N
SMILES
CNC(=O)c1cc2cc(N3CCCS3(=O)=O)ccc2c(N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)n1
Aliases
BDBM70192 (preferred) US12486251, Example 26 (source_name) BDBM70192 (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:BDBM70192 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM70192 Open - 10.1016/j.bmcl.2008.05.064
PubChem CID169842869 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1cc2cc(N3CCCS3(=O)=O)ccc2c(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/BDB003312/BDB003312.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003312/BDB003312.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003312/BDB003312.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003312/BDB003312.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003312/BDB003312.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM70192 IC50 11 nM High DOI: 10.1016/j.bmcl.2008.05.064 1