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1-(4,6-Dinitroindazol-1-yl)ethanone

E3L051905
Internal ID: BDB051905
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB051905/BDB051905.sdf
Basic Properties
Compound ID
E3L051905
Internal ID
BDB051905
Molecular formula
C9H6N4O5
Molecular weight
250.170000
Exact mass
250.033819
XLogP
1.5128
TPSA
121.1700
HBA / HBD
6 / 0
Rotatable bonds
2
Heavy atoms / rings
18 / 2
Activity summary
IC50 unknown 9110.00000000 nM
1 activity record(s) imported
InChIKey
RPSCBYRDIFJDPN-UHFFFAOYSA-N
SMILES
CC(=O)n1ncc2c([N+](=O)[O-])cc([N+](=O)[O-])cc21
Aliases
BDBM50311450 (preferred) 1-(4,6-Dinitroindazol-1-yl)ethanone (source_name) BDBM50311450 (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:BDBM50311450 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50311450 Open - 10.1016/j.ejmech.2018.01.087 PMID: 29448139
PubChem CID1821586 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)n1ncc2c([N+](=O)[O-])cc([N+](=O)[O-])cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051905/BDB051905.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051905/BDB051905.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051905/BDB051905.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051905/BDB051905.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051905/BDB051905.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50311450 IC50 9110 nM Low DOI: 10.1016/j.ejmech.2018.01.087
PMID: 29448139 		1