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1H-Pyrazolo[3,4-b]quinoxalin-3-amine

E3L000092
Internal ID: BDB000092
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB000092/BDB000092.sdf
Basic Properties
Compound ID
E3L000092
Internal ID
BDB000092
Molecular formula
C9H7N5
Molecular weight
185.190000
Exact mass
185.070145
XLogP
1.0883
TPSA
80.4800
HBA / HBD
4 / 2
Rotatable bonds
0
Heavy atoms / rings
14 / 3
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
DWHVZCLBMTZRQM-UHFFFAOYSA-N
SMILES
Nc1n[nH]c2nc3ccccc3nc12
Aliases
BDBM7534 (preferred) 1H-Pyrazolo[3,4-b]quinoxalin-3-amine (source_name) BDBM7534 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P51948 MNAT1;CAP35;MAT1;RNF66
CDK-activating kinase assembly factor MAT1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM7534 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM7534 Open - 10.1021/acs.jmedchem.8b00049 PMID: 30234987
PubChem CID438981 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1n[nH]c2nc3ccccc3nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000092/BDB000092.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000092/BDB000092.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000092/BDB000092.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000092/BDB000092.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000092/BDB000092.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM7534 IC50 >20000 nM Low DOI: 10.1021/acs.jmedchem.8b00049
PMID: 30234987 		1