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BDBM50303406 2-(2-(4-methyl-4H-1,2,4-triazol-3-ylthio)acetamido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide::CHEMBL571296::cid_2514971

SMILES: Cn1cnnc1SCC(=O)Nc1sc2CCCc2c1C(N)=O

InChI Key: InChIKey=NRLUONFWDLIFKS-UHFFFAOYSA-N

Data: 7 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50303406   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM50303406
PNG
(2-(2-(4-methyl-4H-1,2,4-triazol-3-ylthio)acetamido...)
Show SMILES Cn1cnnc1SCC(=O)Nc1sc2CCCc2c1C(N)=O
Show InChI InChI=1S/C13H15N5O2S2/c1-18-6-15-17-13(18)21-5-9(19)16-12-10(11(14)20)7-3-2-4-8(7)22-12/h6H,2-5H2,1H3,(H2,14,20)(H,16,19)
PDB
MMDB

NCI pathway
KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

Similars

n/an/a 3.16E+3n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Nikolovska-Coleska, Univer...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Hematopoietic protein-tyrosine phosphatase (HEPTP)


(Homo sapiens (Human))
BDBM50303406
PNG
(2-(2-(4-methyl-4H-1,2,4-triazol-3-ylthio)acetamido...)
Show SMILES Cn1cnnc1SCC(=O)Nc1sc2CCCc2c1C(N)=O
Show InChI InChI=1S/C13H15N5O2S2/c1-18-6-15-17-13(18)21-5-9(19)16-12-10(11(14)20)7-3-2-4-8(7)22-12/h6H,2-5H2,1H3,(H2,14,20)(H,16,19)
PDB

KEGG

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CHEMBL
PC cid
PC sid
UniChem

Similars

n/an/a 2.43E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2RJ4GWX
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM50303406
PNG
(2-(2-(4-methyl-4H-1,2,4-triazol-3-ylthio)acetamido...)
Show SMILES Cn1cnnc1SCC(=O)Nc1sc2CCCc2c1C(N)=O
Show InChI InChI=1S/C13H15N5O2S2/c1-18-6-15-17-13(18)21-5-9(19)16-12-10(11(14)20)7-3-2-4-8(7)22-12/h6H,2-5H2,1H3,(H2,14,20)(H,16,19)
PDB
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NCI pathway
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Similars

n/an/a 8.58E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2J67FCM
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50303406
PNG
(2-(2-(4-methyl-4H-1,2,4-triazol-3-ylthio)acetamido...)
Show SMILES Cn1cnnc1SCC(=O)Nc1sc2CCCc2c1C(N)=O
Show InChI InChI=1S/C13H15N5O2S2/c1-18-6-15-17-13(18)21-5-9(19)16-12-10(11(14)20)7-3-2-4-8(7)22-12/h6H,2-5H2,1H3,(H2,14,20)(H,16,19)
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Article
PubMed
n/an/a 1.20E+5n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by Flexstation microplate spectrofluorometry


J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 isoform 1


(Homo sapiens)
BDBM50303406
PNG
(2-(2-(4-methyl-4H-1,2,4-triazol-3-ylthio)acetamido...)
Show SMILES Cn1cnnc1SCC(=O)Nc1sc2CCCc2c1C(N)=O
Show InChI InChI=1S/C13H15N5O2S2/c1-18-6-15-17-13(18)21-5-9(19)16-12-10(11(14)20)7-3-2-4-8(7)22-12/h6H,2-5H2,1H3,(H2,14,20)(H,16,19)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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CHEMBL
PC cid
PC sid
UniChem

Similars

n/an/a 2.77E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2V986KM
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50303406
PNG
(2-(2-(4-methyl-4H-1,2,4-triazol-3-ylthio)acetamido...)
Show SMILES Cn1cnnc1SCC(=O)Nc1sc2CCCc2c1C(N)=O
Show InChI InChI=1S/C13H15N5O2S2/c1-18-6-15-17-13(18)21-5-9(19)16-12-10(11(14)20)7-3-2-4-8(7)22-12/h6H,2-5H2,1H3,(H2,14,20)(H,16,19)
PDB
MMDB

UniProtKB/SwissProt

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DrugBank
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a>6.00E+4n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by quantitative high throughput screening


J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens)
BDBM50303406
PNG
(2-(2-(4-methyl-4H-1,2,4-triazol-3-ylthio)acetamido...)
Show SMILES Cn1cnnc1SCC(=O)Nc1sc2CCCc2c1C(N)=O
Show InChI InChI=1S/C13H15N5O2S2/c1-18-6-15-17-13(18)21-5-9(19)16-12-10(11(14)20)7-3-2-4-8(7)22-12/h6H,2-5H2,1H3,(H2,14,20)(H,16,19)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

Similars

n/an/a 3.63E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2DF6PNW
More data for this
Ligand-Target Pair