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4 similar compounds to monomer 33437

Compile data set for download or QSAR
Wt: 338.3
BDBM33426
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Wt: 358.7
BDBM33431
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Wt: 308.3
BDBM45569
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Wt: 294.3
BDBM45605
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 33426,33431,45569,45605   
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
Factor XIIa


(Homo sapiens (Human))
BDBM33426
PNG
((5-Amino-3-p-tolyl-[1,2,4]triazol-1-yl)-(3,4-dimet...)
Show SMILES COc1ccc(cc1OC)C(=O)n1nc(nc1N)-c1ccc(C)cc1
Show InChI InChI=1S/C18H18N4O3/c1-11-4-6-12(7-5-11)16-20-18(19)22(21-16)17(23)13-8-9-14(24-2)15(10-13)25-3/h4-10H,1-3H3,(H2,19,20,21)
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PCBioAssay
n/an/a>5.00E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33431
PNG
(3-(4-chlorophenyl)-1-(3,4-dimethoxybenzoyl)-1H-1,2...)
Show SMILES COc1ccc(cc1OC)C(=O)n1nc(nc1N)-c1ccc(Cl)cc1
Show InChI InChI=1S/C17H15ClN4O3/c1-24-13-8-5-11(9-14(13)25-2)16(23)22-17(19)20-15(21-22)10-3-6-12(18)7-4-10/h3-9H,1-2H3,(H2,19,20,21)
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PCBioAssay
n/an/a 4.70E+3n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Cathepsin G


(Homo sapiens)
BDBM33426
PNG
((5-Amino-3-p-tolyl-[1,2,4]triazol-1-yl)-(3,4-dimet...)
Show SMILES COc1ccc(cc1OC)C(=O)n1nc(nc1N)-c1ccc(C)cc1
Show InChI InChI=1S/C18H18N4O3/c1-11-4-6-12(7-5-11)16-20-18(19)22(21-16)17(23)13-8-9-14(24-2)15(10-13)25-3/h4-10H,1-3H3,(H2,19,20,21)
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

B.MOAD
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PC cid
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PCBioAssay
n/an/a>5.00E+4n/an/an/an/an/an/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
Cathepsin G


(Homo sapiens)
BDBM33431
PNG
(3-(4-chlorophenyl)-1-(3,4-dimethoxybenzoyl)-1H-1,2...)
Show SMILES COc1ccc(cc1OC)C(=O)n1nc(nc1N)-c1ccc(Cl)cc1
Show InChI InChI=1S/C17H15ClN4O3/c1-24-13-8-5-11(9-14(13)25-2)16(23)22-17(19)20-15(21-22)10-3-6-12(18)7-4-10/h3-9H,1-2H3,(H2,19,20,21)
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

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n/an/a 3.22E+4n/an/an/an/an/an/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
Hsf1 protein


(Mus musculus)
BDBM33431
PNG
(3-(4-chlorophenyl)-1-(3,4-dimethoxybenzoyl)-1H-1,2...)
Show SMILES COc1ccc(cc1OC)C(=O)n1nc(nc1N)-c1ccc(Cl)cc1
Show InChI InChI=1S/C17H15ClN4O3/c1-24-13-8-5-11(9-14(13)25-2)16(23)22-17(19)20-15(21-22)10-3-6-12(18)7-4-10/h3-9H,1-2H3,(H2,19,20,21)
PDB

KEGG

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PCBioAssay
n/an/an/an/a>2.60E+5n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: Heat Shock Factor-1 (HSF-1), Stress Response, MG132, NIH3T3, Luminescence Assay Overview: Confirmation testing of small molecules identifie...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2P55KXK
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM45605
PNG
(1-benzoyl-3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-a...)
Show SMILES COc1ccc(cc1)-c1nc(N)n(n1)C(=O)c1ccccc1
Show InChI InChI=1S/C16H14N4O2/c1-22-13-9-7-11(8-10-13)14-18-16(17)20(19-14)15(21)12-5-3-2-4-6-12/h2-10H,1H3,(H2,17,18,19)
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n/an/a 44.0n/an/an/an/an/an/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
Factor XIIa


(Homo sapiens (Human))
BDBM33426
PNG
((5-Amino-3-p-tolyl-[1,2,4]triazol-1-yl)-(3,4-dimet...)
Show SMILES COc1ccc(cc1OC)C(=O)n1nc(nc1N)-c1ccc(C)cc1
Show InChI InChI=1S/C18H18N4O3/c1-11-4-6-12(7-5-11)16-20-18(19)22(21-16)17(23)13-8-9-14(24-2)15(10-13)25-3/h4-10H,1-3H3,(H2,19,20,21)
PDB

UniProtKB/SwissProt

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PC cid
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UniChem

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PCBioAssay
n/an/a>5.00E+4n/an/an/an/an/an/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
Factor XIIa


(Homo sapiens (Human))
BDBM33431
PNG
(3-(4-chlorophenyl)-1-(3,4-dimethoxybenzoyl)-1H-1,2...)
Show SMILES COc1ccc(cc1OC)C(=O)n1nc(nc1N)-c1ccc(Cl)cc1
Show InChI InChI=1S/C17H15ClN4O3/c1-24-13-8-5-11(9-14(13)25-2)16(23)22-17(19)20-15(21-22)10-3-6-12(18)7-4-10/h3-9H,1-2H3,(H2,19,20,21)
PDB

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PC cid
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PCBioAssay
n/an/a 4.70E+3n/an/an/an/an/an/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
Factor XIIa


(Homo sapiens (Human))
BDBM45569
PNG
(3-(4-methoxyphenyl)-1-(4-methylbenzoyl)-1H-1,2,4-t...)
Show SMILES COc1ccc(cc1)-c1nc(N)n(n1)C(=O)c1ccc(C)cc1
Show InChI InChI=1S/C17H16N4O2/c1-11-3-5-13(6-4-11)16(22)21-17(18)19-15(20-21)12-7-9-14(23-2)10-8-12/h3-10H,1-2H3,(H2,18,19,20)
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PCBioAssay
n/an/a 8.90E+3n/an/an/an/an/an/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