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BDBM50602882

E3L062529
Internal ID: BDB062529
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB062529/BDB062529.sdf
Basic Properties
Compound ID
E3L062529
Internal ID
BDB062529
Molecular formula
C25H23FN4O4
Molecular weight
462.481000
Exact mass
462.170333
XLogP
4.4906
TPSA
108.8600
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 79.00000000 nM
1 activity record(s) imported
InChIKey
NVMXMVXGGBDUDQ-UHFFFAOYSA-N
SMILES
CC(=O)c1cc(C(=O)Nc2cc(C(C)O)cc(-c3cnn(C4CC4)c3)c2F)c2cc(O)ccn12
Aliases
BDBM50602882 (preferred) BDBM50602882 (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:BDBM50602882 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50602882 Open - 10.7270/Q2VT1X5F PMID: 34962793
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1cc(C(=O)Nc2cc(C(C)O)cc(-c3cnn(C4CC4)c3)c2F)c2cc(O)ccn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062529/BDB062529.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062529/BDB062529.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062529/BDB062529.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062529/BDB062529.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062529/BDB062529.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50602882 IC50 79 nM High DOI: 10.7270/Q2VT1X5F
PMID: 34962793 		1