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2 similar compounds to monomer 33046

Compile data set for download or QSAR
Wt: 506.6
BDBM44487
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Wt: 482.6
BDBM44491
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 44487,44491   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Eph receptor A4


(Mus musculus)
BDBM44487
PNG
(2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-c...)
Show SMILES CCOc1ccc(\C=C\C2=Cc3c(C#N)c(NC(=O)CSc4nnc(N)[nH]4)sc3C(C)(C)C2)cc1
Show InChI InChI=1S/C25H26N6O2S2/c1-4-33-17-9-7-15(8-10-17)5-6-16-11-18-19(13-26)22(35-21(18)25(2,3)12-16)28-20(32)14-34-24-29-23(27)30-31-24/h5-11H,4,12,14H2,1-3H3,(H,28,32)(H3,27,29,30,31)/b6-5+
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n/an/a 1.79E+3n/an/an/an/an/an/a



Sanford-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/Q2P55KW4
More data for this
Ligand-Target Pair
Eph receptor A4


(Mus musculus)
BDBM44491
PNG
(2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-c...)
Show SMILES Cc1ccsc1\C=C\C1=Cc2c(C#N)c(NC(=O)CSc3nnc(N)[nH]3)sc2C(C)(C)C1
Show InChI InChI=1S/C22H22N6OS3/c1-12-6-7-30-16(12)5-4-13-8-14-15(10-23)19(32-18(14)22(2,3)9-13)25-17(29)11-31-21-26-20(24)27-28-21/h4-8H,9,11H2,1-3H3,(H,25,29)(H3,24,26,27,28)/b5-4+
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n/an/a 3.15E+3n/an/an/an/an/an/a



Sanford-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/Q2P55KW4
More data for this
Ligand-Target Pair
Eph receptor A4


(Mus musculus)
BDBM44487
PNG
(2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-c...)
Show SMILES CCOc1ccc(\C=C\C2=Cc3c(C#N)c(NC(=O)CSc4nnc(N)[nH]4)sc3C(C)(C)C2)cc1
Show InChI InChI=1S/C25H26N6O2S2/c1-4-33-17-9-7-15(8-10-17)5-6-16-11-18-19(13-26)22(35-21(18)25(2,3)12-16)28-20(32)14-34-24-29-23(27)30-31-24/h5-11H,4,12,14H2,1-3H3,(H,28,32)(H3,27,29,30,31)/b6-5+
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n/an/a>5.00E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Sanford-Burnham Center for Chemical Genomics (SBCCG) Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) NIH Molecular Libraries Screen...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2JD4V5T
More data for this
Ligand-Target Pair
SKiNhead family member (skn-1)


(Caenorhabditis elegans)
BDBM44487
PNG
(2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-c...)
Show SMILES CCOc1ccc(\C=C\C2=Cc3c(C#N)c(NC(=O)CSc4nnc(N)[nH]4)sc3C(C)(C)C2)cc1
Show InChI InChI=1S/C25H26N6O2S2/c1-4-33-17-9-7-15(8-10-17)5-6-16-11-18-19(13-26)22(35-21(18)25(2,3)12-16)28-20(32)14-34-24-29-23(27)30-31-24/h5-11H,4,12,14H2,1-3H3,(H,28,32)(H3,27,29,30,31)/b6-5+
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n/an/a 7.66E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2DV1HH8
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM44487
PNG
(2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-c...)
Show SMILES CCOc1ccc(\C=C\C2=Cc3c(C#N)c(NC(=O)CSc4nnc(N)[nH]4)sc3C(C)(C)C2)cc1
Show InChI InChI=1S/C25H26N6O2S2/c1-4-33-17-9-7-15(8-10-17)5-6-16-11-18-19(13-26)22(35-21(18)25(2,3)12-16)28-20(32)14-34-24-29-23(27)30-31-24/h5-11H,4,12,14H2,1-3H3,(H,28,32)(H3,27,29,30,31)/b6-5+
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n/an/a<160n/an/an/an/an/an/a



Emory University

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2PC30VZ
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens (Human))
BDBM44487
PNG
(2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-c...)
Show SMILES CCOc1ccc(\C=C\C2=Cc3c(C#N)c(NC(=O)CSc4nnc(N)[nH]4)sc3C(C)(C)C2)cc1
Show InChI InChI=1S/C25H26N6O2S2/c1-4-33-17-9-7-15(8-10-17)5-6-16-11-18-19(13-26)22(35-21(18)25(2,3)12-16)28-20(32)14-34-24-29-23(27)30-31-24/h5-11H,4,12,14H2,1-3H3,(H,28,32)(H3,27,29,30,31)/b6-5+
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n/an/a 1.00E+4n/an/an/an/an/an/a



Emory University

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM44487
PNG
(2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-c...)
Show SMILES CCOc1ccc(\C=C\C2=Cc3c(C#N)c(NC(=O)CSc4nnc(N)[nH]4)sc3C(C)(C)C2)cc1
Show InChI InChI=1S/C25H26N6O2S2/c1-4-33-17-9-7-15(8-10-17)5-6-16-11-18-19(13-26)22(35-21(18)25(2,3)12-16)28-20(32)14-34-24-29-23(27)30-31-24/h5-11H,4,12,14H2,1-3H3,(H,28,32)(H3,27,29,30,31)/b6-5+
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n/an/a<160n/an/an/an/an/an/a



Emory University

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q28C9TQN
More data for this
Ligand-Target Pair
Eph receptor A4


(Mus musculus)
BDBM44491
PNG
(2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-c...)
Show SMILES Cc1ccsc1\C=C\C1=Cc2c(C#N)c(NC(=O)CSc3nnc(N)[nH]3)sc2C(C)(C)C1
Show InChI InChI=1S/C22H22N6OS3/c1-12-6-7-30-16(12)5-4-13-8-14-15(10-23)19(32-18(14)22(2,3)9-13)25-17(29)11-31-21-26-20(24)27-28-21/h4-8H,9,11H2,1-3H3,(H,25,29)(H3,24,26,27,28)/b5-4+
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n/an/a>5.00E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Sanford-Burnham Center for Chemical Genomics (SBCCG) Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) NIH Molecular Libraries Screen...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2JD4V5T
More data for this
Ligand-Target Pair