BDBM32778 MLS000081703::SMR000062919::[2-(2-cyanoethyl)-5-methyl-pyrazol-3-yl] benzoate::[2-(2-cyanoethyl)-5-methylpyrazol-3-yl] benzoate::benzoic acid [2-(2-cyanoethyl)-5-methyl-3-pyrazolyl] ester::benzoic acid [2-(2-cyanoethyl)-5-methyl-pyrazol-3-yl] ester::cid_2366780
SMILES: Cc1cc(OC(=O)c2ccccc2)n(CCC#N)n1
InChI Key: InChIKey=GUZMAFFEUZOWIP-UHFFFAOYSA-N
Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kcal/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Coagulation factor XI (Homo sapiens (Human)) | BDBM32778 (MLS000081703 | SMR000062919 | [2-(2-cyanoethyl)-5-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase PC cid PC sid UniChem | PCBioAssay | n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | 7.4 | 23 |
PCMD Curated by PubChem BioAssay | Assay Description Factor XIa (0.23 ug/mL) was incubated with Boc-Glu-Ala-Arg-AMC substrate (15 uM) in 10 uL of assay buffer for 2 hr at room temperature. Read fluoresc... | PubChem Bioassay (2008) BindingDB Entry DOI: 10.7270/Q2H993J6 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Sphingosine 1-phosphate receptor 3 (Homo sapiens (Human)) | BDBM32778 (MLS000081703 | SMR000062919 | [2-(2-cyanoethyl)-5-...) | PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | Purchase PC cid PC sid UniChem | PCBioAssay | n/a | n/a | >4.98E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute Molecular Screening Center Curated by PubChem BioAssay | Assay Description Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ... | PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2XD102D | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Complement C1s (Homo sapiens (Human)) | BDBM32778 (MLS000081703 | SMR000062919 | [2-(2-cyanoethyl)-5-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase PC cid PC sid UniChem | PCBioAssay | n/a | n/a | 2.14E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
PCMD Curated by PubChem BioAssay | Assay Description Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Dr. Scott L. Diamond, University of Pen... | PubChem Bioassay (2008) BindingDB Entry DOI: 10.7270/Q2MP51PC | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Factor XIIa (Homo sapiens (Human)) | BDBM32778 (MLS000081703 | SMR000062919 | [2-(2-cyanoethyl)-5-...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | Purchase PC cid PC sid UniChem | PCBioAssay | n/a | n/a | 7.62E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
PCMD Curated by PubChem BioAssay | Assay Description Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy... | PubChem Bioassay (2008) BindingDB Entry DOI: 10.7270/Q2BC3WZZ | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Complement C1s (Homo sapiens (Human)) | BDBM32778 (MLS000081703 | SMR000062919 | [2-(2-cyanoethyl)-5-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase PC cid PC sid UniChem | PCBioAssay | n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
PCMD Curated by PubChem BioAssay | Assay Description Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsyl... | PubChem Bioassay (2008) BindingDB Entry DOI: 10.7270/Q20000GW | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Genome polyprotein (West Nile virus) | BDBM32778 (MLS000081703 | SMR000062919 | [2-(2-cyanoethyl)-5-...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | Purchase PC cid PC sid UniChem | Article PubMed | n/a | n/a | 1.35E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Conrad Prebys Center for Chemical Genomics Curated by ChEMBL | Assay Description Inhibition of WNV NS2B-NS3 protease by fluorescence assay | Bioorg Med Chem Lett 19: 5773-7 (2009) Article DOI: 10.1016/j.bmcl.2009.07.150 BindingDB Entry DOI: 10.7270/Q2DZ08DP | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Genome polyprotein (West Nile virus) | BDBM32778 (MLS000081703 | SMR000062919 | [2-(2-cyanoethyl)-5-...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | Purchase PC cid PC sid UniChem | PCBioAssay | n/a | n/a | 1.35E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Pittsburgh Molecular Library Screening Center Curated by PubChem BioAssay | Assay Description The HTS assay to identify Inhibitors of West Nile Virus (WNV) NS2bNS3 Proteinase was proposed by Dr Alex Strongin of the Burnham Institute XO1-MH0776... | PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2222S6W | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Factor XIIa (Homo sapiens (Human)) | BDBM32778 (MLS000081703 | SMR000062919 | [2-(2-cyanoethyl)-5-...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | Purchase PC cid PC sid UniChem | PCBioAssay | n/a | n/a | 7.62E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
PCMD Curated by PubChem BioAssay | Assay Description Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy... | PubChem Bioassay (2008) BindingDB Entry DOI: 10.7270/Q21G0JQS | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
DNA recombination protein RecA (Mycobacterium tuberculosis H37Rv) | BDBM32778 (MLS000081703 | SMR000062919 | [2-(2-cyanoethyl)-5-...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | Purchase PC cid PC sid UniChem | PCBioAssay | n/a | n/a | n/a | n/a | 1.09E+4 | n/a | n/a | n/a | n/a |
Broad Institute Curated by PubChem BioAssay | Assay Description Keywords: GFP, refolding, reducing reagent, GFP fluorescence Assay Overview: M. tuberculosis harbors three inteins, which interrupt the DnaB, RecA, a... | PubChem Bioassay (2010) BindingDB Entry DOI: 10.7270/Q2FN14NR | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
DNA recombination protein RecA (Mycobacterium tuberculosis H37Rv) | BDBM32778 (MLS000081703 | SMR000062919 | [2-(2-cyanoethyl)-5-...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | Purchase PC cid PC sid UniChem | PCBioAssay | n/a | n/a | n/a | n/a | 2.67E+3 | n/a | n/a | n/a | n/a |
Broad Institute Curated by PubChem BioAssay | Assay Description Keywords: GFP-RecA intein, protein splicing, refolding, reducing reagent, GFP fluorescence Assay Overview: M. tuberculosis harbors three inteins, whi... | PubChem Bioassay (2010) BindingDB Entry DOI: 10.7270/Q2DR2SX9 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cathepsin G (Homo sapiens (Human)) | BDBM32778 (MLS000081703 | SMR000062919 | [2-(2-cyanoethyl)-5-...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase PC cid PC sid UniChem | PCBioAssay | n/a | n/a | 2.26E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
PCMD Curated by PubChem BioAssay | Assay Description Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw... | PubChem Bioassay (2008) BindingDB Entry DOI: 10.7270/Q2QF8R8B | |||||||||||
More data for this Ligand-Target Pair |