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BDBM50172109

E3L047377
Internal ID: BDB047377
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB047377/BDB047377.sdf
Basic Properties
Compound ID
E3L047377
Internal ID
BDB047377
Molecular formula
C32H29N3O4
Molecular weight
519.601000
Exact mass
519.215806
XLogP
5.7860
TPSA
83.0700
HBA / HBD
4 / 0
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
Kd unknown 17000.00000000 nM
1 activity record(s) imported
InChIKey
FXXFMGCCUOEKME-UHFFFAOYSA-N
SMILES
CC(=O)n1cc(-c2c(C)n(C(=O)CCc3ccccc3)n(C(=O)CCc3ccccc3)c2=O)c2ccccc21
Aliases
BDBM50172109 (preferred) 4-(1-Acetylindol-3-yl)-5-methyl-1,2-bis(3-phenylpropanoyl)pyrazol-3-one (source_name) BDBM50172109 (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:BDBM50172109 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50172109 Open - 10.1021/acs.jmedchem.5b01757 PMID: 26982797
PubChem CID127045510 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)n1cc(-c2c(C)n(C(=O)CCc3ccccc3)n(C(=O)CCc3ccccc3)c2=O)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047377/BDB047377.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047377/BDB047377.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047377/BDB047377.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047377/BDB047377.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047377/BDB047377.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50172109 Kd 17000 nM Low DOI: 10.1021/acs.jmedchem.5b01757
PMID: 26982797 		1