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US12486251, Example 41

E3L003327
Internal ID: BDB003327
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB003327/BDB003327.sdf
Basic Properties
Compound ID
E3L003327
Internal ID
BDB003327
Molecular formula
C24H23N5O2
Molecular weight
413.481000
Exact mass
413.185175
XLogP
3.5701
TPSA
83.2800
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 57.00000000 nM
1 activity record(s) imported
InChIKey
ZXXZNLOEGDCOHS-UHFFFAOYSA-N
SMILES
CNC(=O)c1cc2ccccc2c(N2CCC(O)c3cc(-c4cnn(C)c4)ccc32)n1
Aliases
BDBM70207 (preferred) US12486251, Example 41 (source_name) BDBM70207 (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:BDBM70207 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM70207 Open - 10.1016/j.bmcl.2008.05.064
PubChem CID166806610 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1cc2ccccc2c(N2CCC(O)c3cc(-c4cnn(C)c4)ccc32)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003327/BDB003327.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003327/BDB003327.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003327/BDB003327.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003327/BDB003327.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003327/BDB003327.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM70207 IC50 57 nM High DOI: 10.1016/j.bmcl.2008.05.064 1