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BDBM50172108

E3L047376
Internal ID: BDB047376
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB047376/BDB047376.sdf
Basic Properties
Compound ID
E3L047376
Internal ID
BDB047376
Molecular formula
C16H17N3O6S2
Molecular weight
411.461000
Exact mass
411.055877
XLogP
0.8554
TPSA
117.2100
HBA / HBD
6 / 0
Rotatable bonds
3
Heavy atoms / rings
27 / 3
Activity summary
Kd unknown 6600.00000000 nM
1 activity record(s) imported
InChIKey
JAYFVDUPLKVZDT-UHFFFAOYSA-N
SMILES
CC(=O)n1cc(-c2c(C)n(S(C)(=O)=O)n(S(C)(=O)=O)c2=O)c2ccccc21
Aliases
BDBM50172108 (preferred) 4-(1-Acetylindol-3-yl)-5-methyl-1,2-bis(methylsulfonyl)pyrazol-3-one (source_name) BDBM50172108 (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:BDBM50172108 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50172108 Open - 10.1021/acs.jmedchem.5b01757 PMID: 26982797
PubChem CID127045371 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)n1cc(-c2c(C)n(S(C)(=O)=O)n(S(C)(=O)=O)c2=O)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047376/BDB047376.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047376/BDB047376.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047376/BDB047376.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047376/BDB047376.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047376/BDB047376.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50172108 Kd 6600 nM Low DOI: 10.1021/acs.jmedchem.5b01757
PMID: 26982797 		1