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US11058688, Example 125

E3L021091
Internal ID: BDB021091
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB021091/BDB021091.sdf
Basic Properties
Compound ID
E3L021091
Internal ID
BDB021091
Molecular formula
C25H27N7O
Molecular weight
441.539000
Exact mass
441.227708
XLogP
3.9197
TPSA
80.8700
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
33 / 6
Activity summary
IC50 unknown 19.00000000 nM
1 activity record(s) imported
InChIKey
NUQRVXYYPAMDJY-UHFFFAOYSA-N
SMILES
CNC(=O)N1Cc2c(-c3cccc4cc(-c5cnn(C)c5)ncc34)nc(C3CC3)n2CC1C
Aliases
BDBM511427 (preferred) US11058688, Example 125 (source_name) BDBM511427 (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:BDBM511427 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM511427 Open - 10.7270/Q2CC13VN
PubChem CID139530470 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)N1Cc2c(-c3cccc4cc(-c5cnn(C)c5)ncc34)nc(C3CC3)n2CC1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021091/BDB021091.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021091/BDB021091.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021091/BDB021091.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021091/BDB021091.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021091/BDB021091.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM511427 IC50 19 nM High DOI: 10.7270/Q2CC13VN 1