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BDBM50250894

E3L049880
Internal ID: BDB049880
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB049880/BDB049880.sdf
Basic Properties
Compound ID
E3L049880
Internal ID
BDB049880
Molecular formula
C19H21FN2O3S
Molecular weight
376.453000
Exact mass
376.125692
XLogP
3.6241
TPSA
66.4800
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 3000.00000000 nM
1 activity record(s) imported
InChIKey
ZODAPYZWYREKGK-UHFFFAOYSA-N
SMILES
CCC(=O)N1CCCc2cc(NS(=O)(=O)c3ccc(F)cc3C)ccc21
Aliases
BDBM50250894 (preferred) 4-fluoro-2-methyl-N-(1-propanoyl-1,2,3,4-tetrahydroquinolin-6-yl)benzene-1-sulfonamide (source_name) BDBM50250894 (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:BDBM50250894 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50250894 Open - 10.1021/acs.jmedchem.7b01372 PMID: 29155580
PubChem CID27604952 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N1CCCc2cc(NS(=O)(=O)c3ccc(F)cc3C)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049880/BDB049880.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049880/BDB049880.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049880/BDB049880.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049880/BDB049880.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049880/BDB049880.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50250894 IC50 3000 nM Low DOI: 10.1021/acs.jmedchem.7b01372
PMID: 29155580 		1