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Compile Data Set for Download or QSAR

Found 252 hits Enz. Inhib. hit(s) with Target = 'Glutathione S-transferase Mu 1' AND taxid = 9606   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Glutathione S-transferase Mu 1


(Homo sapiens)
BDBM50043758
PNG
(2-Amino-4-[1-(carboxymethyl-carbamoyl)-2-hexylsulf...)
Show SMILES CCCCCCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Show InChI InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)
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PubMed
2.00E+3n/an/an/an/an/an/an/an/a



Terrapin Technologies

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was measured on recombinant human Glutathione S-transferase Mu 1


J Med Chem 37: 189-94 (1994)

More data for this
Ligand-Target Pair
Glutathione S-transferase Mu 1


(Homo sapiens)
BDBM50043763
PNG
(2-Amino-4-[1-(2-carboxy-ethylcarbamoyl)-2-(4-methy...)
Show SMILES Cc1ccc(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCCC(O)=O)cc1
Show InChI InChI=1S/C19H27N3O6S/c1-12-2-4-13(5-3-12)10-29-11-15(18(26)21-9-8-17(24)25)22-16(23)7-6-14(20)19(27)28/h2-5,14-15H,6-11,20H2,1H3,(H,21,26)(H,22,23)(H,24,25)(H,27,28)
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2.10E+3n/an/an/an/an/an/an/an/a



Terrapin Technologies

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was measured on recombinant human Glutathione S-transferase Mu 1


J Med Chem 37: 189-94 (1994)

More data for this
Ligand-Target Pair
Glutathione S-transferase Mu 1


(Homo sapiens)
BDBM50361800
PNG
(CHEMBL1938641)
Show SMILES CCCCCCCCCCO[C@H]1CC(COC(C)=O)C(=O)C(=O)[C@H]1O
Show InChI InChI=1S/C19H32O6/c1-3-4-5-6-7-8-9-10-11-24-16-12-15(13-25-14(2)20)17(21)19(23)18(16)22/h15-16,18,22H,3-13H2,1-2H3/t15?,16-,18-/m0/s1
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3.20E+3n/an/an/an/an/an/an/an/a



Institute of Chemistry, Academia Sinica

Curated by ChEMBL


Assay Description
Competitive inhibition of human GSTM1 using GSH as substrate by Lineweaver-Burk plot analysis


Citation and Details
More data for this
Ligand-Target Pair
Glutathione S-transferase Mu 1


(Homo sapiens)
BDBM50361800
PNG
(CHEMBL1938641)
Show SMILES CCCCCCCCCCO[C@H]1CC(COC(C)=O)C(=O)C(=O)[C@H]1O
Show InChI InChI=1S/C19H32O6/c1-3-4-5-6-7-8-9-10-11-24-16-12-15(13-25-14(2)20)17(21)19(23)18(16)22/h15-16,18,22H,3-13H2,1-2H3/t15?,16-,18-/m0/s1
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4.70E+3n/an/an/an/an/an/an/an/a



Institute of Chemistry, Academia Sinica

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of human GSTM1 using CDNB as substrate by Lineweaver-Burk plot analysis


Citation and Details
More data for this
Ligand-Target Pair
Glutathione S-transferase Mu 1


(Homo sapiens)
BDBM50043761
PNG
(2-Amino-4-[1-(2-carboxy-ethylcarbamoyl)-2-hexylsul...)
Show SMILES CCCCCCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCCC(O)=O
Show InChI InChI=1S/C17H31N3O6S/c1-2-3-4-5-10-27-11-13(16(24)19-9-8-15(22)23)20-14(21)7-6-12(18)17(25)26/h12-13H,2-11,18H2,1H3,(H,19,24)(H,20,21)(H,22,23)(H,25,26)
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1.10E+4n/an/an/an/an/an/an/an/a



Terrapin Technologies

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was measured on recombinant human Glutathione S-transferase Mu 1


J Med Chem 37: 189-94 (1994)

More data for this
Ligand-Target Pair
Glutathione S-transferase Mu 1


(Homo sapiens)
BDBM50043760
PNG
(2-Amino-4-[1-[(carboxy-phenyl-methyl)-carbamoyl]-2...)
Show SMILES NC(CCC(=O)NC(CSCc1ccc(Cl)cc1)C(=O)NC(C(O)=O)c1ccccc1)C(O)=O
Show InChI InChI=1S/C23H26ClN3O6S/c24-16-8-6-14(7-9-16)12-34-13-18(26-19(28)11-10-17(25)22(30)31)21(29)27-20(23(32)33)15-4-2-1-3-5-15/h1-9,17-18,20H,10-13,25H2,(H,26,28)(H,27,29)(H,30,31)(H,32,33)
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1.51E+4n/an/an/an/an/an/an/an/a



Terrapin Technologies

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was measured on recombinant human Glutathione-S-transferase M1a enzyme


J Med Chem 37: 189-94 (1994)

More data for this
Ligand-Target Pair
Glutathione S-transferase Mu 1


(Homo sapiens)
BDBM50043759
PNG
(2-Amino-4-[2-benzylsulfanyl-1-(2-carboxy-ethylcarb...)
Show SMILES NC(CCC(=O)NC(CSCc1ccccc1)C(=O)NCCC(O)=O)C(O)=O
Show InChI InChI=1S/C18H25N3O6S/c19-13(18(26)27)6-7-15(22)21-14(17(25)20-9-8-16(23)24)11-28-10-12-4-2-1-3-5-12/h1-5,13-14H,6-11,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)
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2.20E+4n/an/an/an/an/an/an/an/a



Terrapin Technologies

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was measured on recombinant human Glutathione S-transferase Mu 1


J Med Chem 37: 189-94 (1994)

More data for this
Ligand-Target Pair
Glutathione S-transferase Mu 1


(Homo sapiens)
BDBM50043764
PNG
(2-Amino-4-{1-[(carboxy-phenyl-methyl)-carbamoyl]-2...)
Show SMILES CCCCCCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NC(C(O)=O)c1ccccc1
Show InChI InChI=1S/C22H33N3O6S/c1-2-3-4-8-13-32-14-17(24-18(26)12-11-16(23)21(28)29)20(27)25-19(22(30)31)15-9-6-5-7-10-15/h5-7,9-10,16-17,19H,2-4,8,11-14,23H2,1H3,(H,24,26)(H,25,27)(H,28,29)(H,30,31)
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4.10E+4n/an/an/an/an/an/an/an/a



Terrapin Technologies

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was measured on recombinant human Glutathione S-transferase Mu 1


J Med Chem 37: 189-94 (1994)

More data for this
Ligand-Target Pair
Glutathione S-transferase Mu 1


(Homo sapiens)
BDBM50043762
PNG
(2-Amino-4-{2-benzylsulfanyl-1-[(carboxy-phenyl-met...)
Show SMILES NC(CCC(=O)NC(CSCc1ccccc1)C(=O)NC(C(O)=O)c1ccccc1)C(O)=O
Show InChI InChI=1S/C23H27N3O6S/c24-17(22(29)30)11-12-19(27)25-18(14-33-13-15-7-3-1-4-8-15)21(28)26-20(23(31)32)16-9-5-2-6-10-16/h1-10,17-18,20H,11-14,24H2,(H,25,27)(H,26,28)(H,29,30)(H,31,32)
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5.78E+4n/an/an/an/an/an/an/an/a



Terrapin Technologies

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was measured on recombinant human Glutathione S-transferase Mu 1


J Med Chem 37: 189-94 (1994)

More data for this
Ligand-Target Pair
Glutathione S-transferase Mu 1


(Homo sapiens)
BDBM50361800
PNG
(CHEMBL1938641)
Show SMILES CCCCCCCCCCO[C@H]1CC(COC(C)=O)C(=O)C(=O)[C@H]1O
Show InChI InChI=1S/C19H32O6/c1-3-4-5-6-7-8-9-10-11-24-16-12-15(13-25-14(2)20)17(21)19(23)18(16)22/h15-16,18,22H,3-13H2,1-2H3/t15?,16-,18-/m0/s1
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n/an/a 1.34E+4n/an/an/an/an/an/a



Institute of Chemistry, Academia Sinica

Curated by ChEMBL


Assay Description
Inhibition of human GSTM1 using GSH as substrate after 3 mins by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Glutathione S-transferase Mu 1


(Homo sapiens)
BDBM50361799
PNG
(CHEMBL1938640)
Show SMILES CCCCCCCCCCO[C@H]1C=C(COC(C)=O)C(=O)[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@@H]12
Show InChI InChI=1S/C25H42O8/c1-7-8-9-10-11-12-13-14-15-30-20-16-19(17-31-18(2)26)21(27)23-22(20)32-24(3,28-5)25(4,29-6)33-23/h16,20,22-23H,7-15,17H2,1-6H3/t20-,22-,23-,24+,25+/m0/s1
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n/an/a 3.36E+4n/an/an/an/an/an/a



Institute of Chemistry, Academia Sinica

Curated by ChEMBL


Assay Description
Inhibition of human GSTM1 using GSH as substrate after 3 mins by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Glutathione S-transferase Mu 1


(Homo sapiens)
BDBM50361797
PNG
(CHEMBL1938638)
Show SMILES CO[C@]1(C)O[C@H]2[C@@H](OC\C=C\c3ccccc3)C=C(COC(C)=O)C(=O)[C@@H]2O[C@@]1(C)OC
Show InChI InChI=1S/C24H30O8/c1-16(25)30-15-18-14-19(29-13-9-12-17-10-7-6-8-11-17)21-22(20(18)26)32-24(3,28-5)23(2,27-4)31-21/h6-12,14,19,21-22H,13,15H2,1-5H3/b12-9+/t19-,21-,22-,23+,24+/m0/s1
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n/an/a 4.45E+4n/an/an/an/an/an/a



Institute of Chemistry, Academia Sinica

Curated by ChEMBL


Assay Description
Inhibition of human GSTM1 using GSH as substrate after 3 mins by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Glutathione S-transferase Mu 1


(Homo sapiens)
BDBM50361798
PNG
(CHEMBL1938639)
Show SMILES CO[C@]1(C)O[C@H]2[C@@H](OCc3ccc(cc3)-c3ccccc3)C=C(COC(C)=O)C(=O)[C@@H]2O[C@@]1(C)OC
Show InChI InChI=1S/C28H32O8/c1-18(29)33-17-22-15-23(25-26(24(22)30)36-28(3,32-5)27(2,31-4)35-25)34-16-19-11-13-21(14-12-19)20-9-7-6-8-10-20/h6-15,23,25-26H,16-17H2,1-5H3/t23-,25-,26-,27+,28+/m0/s1
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n/an/a 4.47E+4n/an/an/an/an/an/a



Institute of Chemistry, Academia Sinica

Curated by ChEMBL


Assay Description
Inhibition of human GSTM1 using GSH as substrate after 3 mins by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Glutathione S-transferase Mu 1


(Homo sapiens)
BDBM50361793
PNG
(CHEMBL1938634)
Show SMILES CO[C@]1(C)O[C@H]2[C@@H](OCc3ccc4ccccc4c3)C=C(COC(C)=O)C(=O)[C@@H]2O[C@@]1(C)OC
Show InChI InChI=1S/C26H30O8/c1-16(27)31-15-20-13-21(32-14-17-10-11-18-8-6-7-9-19(18)12-17)23-24(22(20)28)34-26(3,30-5)25(2,29-4)33-23/h6-13,21,23-24H,14-15H2,1-5H3/t21-,23-,24-,25+,26+/m0/s1
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n/an/a 5.66E+4n/an/an/an/an/an/a



Institute of Chemistry, Academia Sinica

Curated by ChEMBL


Assay Description
Inhibition of human GSTM1 using GSH as substrate after 3 mins by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Glutathione S-transferase Mu 1


(Homo sapiens)
BDBM50361795
PNG
(CHEMBL1938636)
Show SMILES CCCCCCO[C@H]1C=C(COC(C)=O)C(=O)[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@@H]12
Show InChI InChI=1S/C21H34O8/c1-7-8-9-10-11-26-16-12-15(13-27-14(2)22)17(23)19-18(16)28-20(3,24-5)21(4,25-6)29-19/h12,16,18-19H,7-11,13H2,1-6H3/t16-,18-,19-,20+,21+/m0/s1
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n/an/a 1.24E+5n/an/an/an/an/an/a



Institute of Chemistry, Academia Sinica

Curated by ChEMBL


Assay Description
Inhibition of human GSTM1 using GSH as substrate after 3 mins by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Glutathione S-transferase Mu 1


(Homo sapiens)
BDBM50361794
PNG
(CHEMBL1938635)
Show SMILES CO[C@]1(C)O[C@H]2[C@@H](OCC=C(C)C)C=C(COC(C)=O)C(=O)[C@@H]2O[C@@]1(C)OC
Show InChI InChI=1S/C20H30O8/c1-12(2)8-9-25-15-10-14(11-26-13(3)21)16(22)18-17(15)27-19(4,23-6)20(5,24-7)28-18/h8,10,15,17-18H,9,11H2,1-7H3/t15-,17-,18-,19+,20+/m0/s1
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n/an/a 1.63E+5n/an/an/an/an/an/a



Institute of Chemistry, Academia Sinica

Curated by ChEMBL


Assay Description
Inhibition of human GSTM1 using GSH as substrate after 3 mins by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Glutathione S-transferase Mu 1


(Homo sapiens)
BDBM50361796
PNG
(CHEMBL1938637)
Show SMILES CO[C@]1(C)O[C@H]2[C@@H](OC\C=C(/C)CCC=C(C)C)C=C(COC(C)=O)C(=O)[C@@H]2O[C@@]1(C)OC
Show InChI InChI=1S/C25H38O8/c1-16(2)10-9-11-17(3)12-13-30-20-14-19(15-31-18(4)26)21(27)23-22(20)32-24(5,28-7)25(6,29-8)33-23/h10,12,14,20,22-23H,9,11,13,15H2,1-8H3/b17-12+/t20-,22-,23-,24+,25+/m0/s1
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n/an/a 1.77E+5n/an/an/an/an/an/a



Institute of Chemistry, Academia Sinica

Curated by ChEMBL


Assay Description
Inhibition of human GSTM1 using GSH as substrate after 3 mins by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
glutathione S-transferase


(Homo sapiens)
BDBM46297
PNG
(2-[(1,1-diketo-1,2-benzothiazol-3-yl)-(4-pyridylme...)
Show SMILES OCCN(N=Cc1ccncc1)C1=NS(=O)(=O)c2ccccc12
Show InChI InChI=1S/C15H14N4O3S/c20-10-9-19(17-11-12-5-7-16-8-6-12)15-13-3-1-2-4-14(13)23(21,22)18-15/h1-8,11,20H,9-10H2
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PCBioAssay
n/an/an/an/a 3.61E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-re...


Citation and Details
More data for this
Ligand-Target Pair
glutathione S-transferase


(Homo sapiens)
BDBM47642
PNG
(2-(2-thenylamino)pyridazino[6,1-b]quinazolin-10-on...)
Show SMILES O=c1c2ccccc2nc2ccc(NCc3cccs3)nn12
Show InChI InChI=1S/C16H12N4OS/c21-16-12-5-1-2-6-13(12)18-15-8-7-14(19-20(15)16)17-10-11-4-3-9-22-11/h1-9H,10H2,(H,17,19)
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n/an/an/an/a 6.79E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-re...


Citation and Details
More data for this
Ligand-Target Pair
glutathione S-transferase


(Homo sapiens)
BDBM47643
PNG
(4-(1H-imidazol-5-yl)-2,6-dinitro-aniline | 4-(1H-i...)
Show SMILES Nc1c(cc(cc1[N+]([O-])=O)-c1c[nH]cn1)[N+]([O-])=O
Show InChI InChI=1S/C9H7N5O4/c10-9-7(13(15)16)1-5(2-8(9)14(17)18)6-3-11-4-12-6/h1-4H,10H2,(H,11,12)
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n/an/an/an/a 391n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-re...


Citation and Details
More data for this
Ligand-Target Pair
glutathione S-transferase


(Homo sapiens)
BDBM47644
PNG
((2E)-6-methoxy-2-[(thien-2-ylcarbonyl)hydrazono]-2...)
Show SMILES COc1ccc2oc(=NNC(=O)c3cccs3)c(cc2c1)C(N)=O
Show InChI InChI=1S/C16H13N3O4S/c1-22-10-4-5-12-9(7-10)8-11(14(17)20)16(23-12)19-18-15(21)13-3-2-6-24-13/h2-8H,1H3,(H2,17,20)(H,18,21)
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n/an/an/an/a 7.29E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-re...


Citation and Details
More data for this
Ligand-Target Pair
glutathione S-transferase


(Homo sapiens)
BDBM47645
PNG
((2E)-1-phenyl-3-[4-(3-phenyl-4,5-dihydro-1H-pyrazo...)
Show SMILES O=C(C=Cc1ccc(cc1)N1CCC(=N1)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H20N2O/c27-24(21-9-5-2-6-10-21)16-13-19-11-14-22(15-12-19)26-18-17-23(25-26)20-7-3-1-4-8-20/h1-16H,17-18H2
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n/an/an/an/a 340n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-re...


Citation and Details
More data for this
Ligand-Target Pair
glutathione S-transferase


(Homo sapiens)
BDBM47646
PNG
((1,1-diketo-1,2-benzothiazol-3-yl)-(2-furfuryliden...)
Show SMILES CN(N=Cc1ccco1)C1=NS(=O)(=O)c2ccccc12
Show InChI InChI=1S/C13H11N3O3S/c1-16(14-9-10-5-4-8-19-10)13-11-6-2-3-7-12(11)20(17,18)15-13/h2-9H,1H3
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n/an/an/an/a 2.55E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-re...


Citation and Details
More data for this
Ligand-Target Pair
glutathione S-transferase


(Homo sapiens)
BDBM46308
PNG
(2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(phenylmethy...)
Show SMILES OCCN(N=Cc1ccccc1)C1=NS(=O)(=O)c2ccccc12
Show InChI InChI=1S/C16H15N3O3S/c20-11-10-19(17-12-13-6-2-1-3-7-13)16-14-8-4-5-9-15(14)23(21,22)18-16/h1-9,12,20H,10-11H2
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n/an/an/an/a 5.19E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-re...


Citation and Details
More data for this
Ligand-Target Pair
glutathione S-transferase


(Homo sapiens)
BDBM47647
PNG
(5-bromo-2-furaldehyde (1,1-dioxido-1,2-benzisothia...)
Show SMILES CN(N=Cc1ccc(Br)o1)C1=NS(=O)(=O)c2ccccc12
Show InChI InChI=1S/C13H10BrN3O3S/c1-17(15-8-9-6-7-12(14)20-9)13-10-4-2-3-5-11(10)21(18,19)16-13/h2-8H,1H3
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n/an/an/an/a 184n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-re...


Citation and Details
More data for this
Ligand-Target Pair
glutathione S-transferase


(Homo sapiens)
BDBM46298
PNG
(2-[(1,1-diketo-1,2-benzothiazol-3-yl)-[(3-methylbe...)
Show SMILES Cc1cccc(C=NN(CCO)C2=NS(=O)(=O)c3ccccc23)c1
Show InChI InChI=1S/C17H17N3O3S/c1-13-5-4-6-14(11-13)12-18-20(9-10-21)17-15-7-2-3-8-16(15)24(22,23)19-17/h2-8,11-12,21H,9-10H2,1H3
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n/an/an/an/a 6.02E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-re...


Citation and Details
More data for this
Ligand-Target Pair
glutathione S-transferase


(Homo sapiens)
BDBM47648
PNG
(4-(cycloheptylamino)-6,7-dimethoxy-1H-quinazoline-...)
Show SMILES COc1cc2nc(=S)[nH]c(NC3CCCCCC3)c2cc1OC
Show InChI InChI=1S/C17H23N3O2S/c1-21-14-9-12-13(10-15(14)22-2)19-17(23)20-16(12)18-11-7-5-3-4-6-8-11/h9-11H,3-8H2,1-2H3,(H2,18,19,20,23)
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n/an/an/an/a 1.32E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-re...


Citation and Details
More data for this
Ligand-Target Pair
glutathione S-transferase


(Homo sapiens)
BDBM47649
PNG
(4-[2,5-dimethyl-3-[(1-oxidanylidene-[1,3]thiazolo[...)
Show SMILES Cc1cc(C=c2sc3nc4ccccc4n3c2=O)c(C)n1-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C23H17N3O3S/c1-13-11-16(14(2)25(13)17-9-7-15(8-10-17)22(28)29)12-20-21(27)26-19-6-4-3-5-18(19)24-23(26)30-20/h3-12H,1-2H3,(H,28,29)
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n/an/an/an/a 4.75E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-re...


Citation and Details
More data for this
Ligand-Target Pair
glutathione S-transferase


(Homo sapiens)
BDBM32321
PNG
(2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin...)
Show SMILES O=C(CSc1ccc2nnc(-c3ccncc3)n2n1)Nc1nccs1
Show InChI InChI=1S/C15H11N7OS2/c23-12(18-15-17-7-8-24-15)9-25-13-2-1-11-19-20-14(22(11)21-13)10-3-5-16-6-4-10/h1-8H,9H2,(H,17,18,23)
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n/an/an/an/a 3.51E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-re...


Citation and Details
More data for this
Ligand-Target Pair
glutathione S-transferase


(Homo sapiens)
BDBM32322
PNG
(2-[(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin...)
Show SMILES O=C(CSc1ccc2nnc(-c3ccccn3)n2n1)Nc1nccs1
Show InChI InChI=1S/C15H11N7OS2/c23-12(18-15-17-7-8-24-15)9-25-13-5-4-11-19-20-14(22(11)21-13)10-3-1-2-6-16-10/h1-8H,9H2,(H,17,18,23)
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n/an/an/an/a 1.30E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-re...


Citation and Details
More data for this
Ligand-Target Pair
glutathione S-transferase


(Homo sapiens)
BDBM47650
PNG
(2-ethoxy-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-y...)
Show SMILES CCOc1ccccc1C(=O)Nc1cccc(c1)-c1ccc2nncn2n1
Show InChI InChI=1S/C20H17N5O2/c1-2-27-18-9-4-3-8-16(18)20(26)22-15-7-5-6-14(12-15)17-10-11-19-23-21-13-25(19)24-17/h3-13H,2H2,1H3,(H,22,26)
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n/an/an/an/a 1.96E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-re...


Citation and Details
More data for this
Ligand-Target Pair
glutathione S-transferase


(Homo sapiens)
BDBM32323
PNG
(MLS000685782 | N-[3-(3-methyl-[1,2,4]triazolo[4,3-...)
Show SMILES Cc1nnc2ccc(nn12)-c1cccc(NC(=O)c2ccco2)c1
Show InChI InChI=1S/C17H13N5O2/c1-11-19-20-16-8-7-14(21-22(11)16)12-4-2-5-13(10-12)18-17(23)15-6-3-9-24-15/h2-10H,1H3,(H,18,23)
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n/an/an/an/a 7.84E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-re...


Citation and Details
More data for this
Ligand-Target Pair
glutathione S-transferase


(Homo sapiens)
BDBM47651
PNG
(1-(1-pyrrolidinyl)-2-[(3-thiophen-2-yl-[1,2,4]tria...)
Show SMILES O=C(CSc1ccc2nnc(-c3cccs3)n2n1)N1CCCC1
Show InChI InChI=1S/C15H15N5OS2/c21-14(19-7-1-2-8-19)10-23-13-6-5-12-16-17-15(20(12)18-13)11-4-3-9-22-11/h3-6,9H,1-2,7-8,10H2
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n/an/an/an/a 1.30E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-re...


Citation and Details
More data for this
Ligand-Target Pair
glutathione S-transferase


(Homo sapiens)
BDBM47652
PNG
(1-[[5,7-bis(bromanyl)-2-oxidanylidene-indol-3-yl]a...)
Show SMILES NC(=S)NNC1=c2cc(Br)cc(Br)c2=NC1=O
Show InChI InChI=1S/C9H6Br2N4OS/c10-3-1-4-6(5(11)2-3)13-8(16)7(4)14-15-9(12)17/h1-2H,(H3,12,15,17)(H,13,14,16)
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n/an/an/an/a 6.91E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-re...


Citation and Details
More data for this
Ligand-Target Pair
glutathione S-transferase


(Homo sapiens)
BDBM47653
PNG
(2-amino-1-[(2,4-dichlorobenzoyl)amino]-6-keto-pyri...)
Show SMILES CCOC(=O)c1cc(C(=O)OCC)c(=O)n(NC(=O)c2ccc(Cl)cc2Cl)c1N
Show InChI InChI=1S/C18H17Cl2N3O6/c1-3-28-17(26)11-8-12(18(27)29-4-2)16(25)23(14(11)21)22-15(24)10-6-5-9(19)7-13(10)20/h5-8H,3-4,21H2,1-2H3,(H,22,24)
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n/an/an/an/a 9.03E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-re...


Citation and Details
More data for this
Ligand-Target Pair
glutathione S-transferase


(Homo sapiens)
BDBM2434
PNG
(6-benzyl-2-(methylsulfanyl)-3,4-dihydropyrimidin-4...)
Show SMILES CSc1nc(Cc2ccccc2)cc(=O)[nH]1
Show InChI InChI=1S/C12H12N2OS/c1-16-12-13-10(8-11(15)14-12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,14,15)
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n/an/an/an/a 3.13E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-re...


Citation and Details
More data for this
Ligand-Target Pair
glutathione S-transferase


(Homo sapiens)
BDBM47655
PNG
(2-keto-6-pyrrolidino-1H-pyridine-3,5-dicarboxylic ...)
Show SMILES CCOC(=O)c1cc(C(=O)OCC)c(=O)[nH]c1N1CCCC1
Show InChI InChI=1S/C15H20N2O5/c1-3-21-14(19)10-9-11(15(20)22-4-2)13(18)16-12(10)17-7-5-6-8-17/h9H,3-8H2,1-2H3,(H,16,18)
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n/an/an/an/a 3.59E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-re...


Citation and Details
More data for this
Ligand-Target Pair
glutathione S-transferase


(Homo sapiens)
BDBM47656
PNG
(3-(2-chlorobenzyl)-4-imino-6,7-dimethoxy-3,4-dihyd...)
Show SMILES COc1cc2nc(=S)n(Cc3ccccc3Cl)c(N)c2cc1OC
Show InChI InChI=1S/C17H16ClN3O2S/c1-22-14-7-11-13(8-15(14)23-2)20-17(24)21(16(11)19)9-10-5-3-4-6-12(10)18/h3-8H,9,19H2,1-2H3
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n/an/an/an/a 3.14E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-re...


Citation and Details
More data for this
Ligand-Target Pair
glutathione S-transferase


(Homo sapiens)
BDBM32325
PNG
(1-(3-chlorophenyl)-3-(2-pyridin-3-ylpyrimidin-4-yl...)
Show SMILES Clc1cccc(NC(=O)Nc2ccnc(n2)-c2cccnc2)c1
Show InChI InChI=1S/C16H12ClN5O/c17-12-4-1-5-13(9-12)20-16(23)22-14-6-8-19-15(21-14)11-3-2-7-18-10-11/h1-10H,(H2,19,20,21,22,23)
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n/an/an/an/a 499n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-re...


Citation and Details
More data for this
Ligand-Target Pair
glutathione S-transferase


(Homo sapiens)
BDBM47657
PNG
((4-methoxyphenyl)-[(E)-2-[6-methyl-3-(methylthio)-...)
Show SMILES COc1ccc(cc1)N=CCc1nc(SC)nnc1C
Show InChI InChI=1S/C14H16N4OS/c1-10-13(16-14(20-3)18-17-10)8-9-15-11-4-6-12(19-2)7-5-11/h4-7,9H,8H2,1-3H3
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n/an/an/an/a 2.76E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-re...


Citation and Details
More data for this
Ligand-Target Pair
glutathione S-transferase


(Homo sapiens)
BDBM47658
PNG
(1-(4-methylphenyl)-3-(2-pyridin-3-ylpyrimidin-4-yl...)
Show SMILES Cc1ccc(NC(=O)Nc2ccnc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C17H15N5O/c1-12-4-6-14(7-5-12)20-17(23)22-15-8-10-19-16(21-15)13-3-2-9-18-11-13/h2-11H,1H3,(H2,19,20,21,22,23)
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n/an/an/an/a 2.07E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-re...


Citation and Details
More data for this
Ligand-Target Pair
glutathione S-transferase


(Homo sapiens)
BDBM43204
PNG
(1-(2-cyano-4,5-dimethoxy-phenyl)-3-(2-methoxyethyl...)
Show SMILES COCCNC(=S)Nc1cc(OC)c(OC)cc1C#N
Show InChI InChI=1S/C13H17N3O3S/c1-17-5-4-15-13(20)16-10-7-12(19-3)11(18-2)6-9(10)8-14/h6-7H,4-5H2,1-3H3,(H2,15,16,20)
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n/an/an/an/a 4.90E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-re...


Citation and Details
More data for this
Ligand-Target Pair
glutathione S-transferase


(Homo sapiens)
BDBM47659
PNG
(4-(4-tert-butylphenyl)-2-(4-chlorophenyl)sulfanyl-...)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)CC(Sc1ccc(Cl)cc1)C(O)=O
Show InChI InChI=1S/C20H21ClO3S/c1-20(2,3)14-6-4-13(5-7-14)17(22)12-18(19(23)24)25-16-10-8-15(21)9-11-16/h4-11,18H,12H2,1-3H3,(H,23,24)
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n/an/an/an/a 3.51E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-re...


Citation and Details
More data for this
Ligand-Target Pair
glutathione S-transferase


(Homo sapiens)
BDBM47660
PNG
(5-[(3-chlorobenzoyl)amino]-2-[(E)-2-(3,5-dimethyla...)
Show SMILES COC(=O)c1cc(NC(=O)c2cccc(Cl)c2)c(=O)oc1CC=Nc1cc(C)cc(C)c1
Show InChI InChI=1S/C24H21ClN2O5/c1-14-9-15(2)11-18(10-14)26-8-7-21-19(23(29)31-3)13-20(24(30)32-21)27-22(28)16-5-4-6-17(25)12-16/h4-6,8-13H,7H2,1-3H3,(H,27,28)
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n/an/an/an/a 567n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-re...


Citation and Details
More data for this
Ligand-Target Pair
glutathione S-transferase


(Homo sapiens)
BDBM47661
PNG
(MLS000716772 | SMR000278289 | cid_4887504)
Show SMILES Nc1nc(=O)c2C(C3=C(Nc2[nH]1)c1ccccc1C3=O)c1cccc2ccccc12
Show InChI InChI=1S/C24H16N4O2/c25-24-27-22-19(23(30)28-24)17(14-11-5-7-12-6-1-2-8-13(12)14)18-20(26-22)15-9-3-4-10-16(15)21(18)29/h1-11,17H,(H4,25,26,27,28,30)
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n/an/an/an/a 2.59E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-re...


Citation and Details
More data for this
Ligand-Target Pair
glutathione S-transferase


(Homo sapiens)
BDBM32327
PNG
(4-amino-6,7-dimethoxy-3-(3-morpholin-4-ylpropyl)qu...)
Show SMILES COc1cc2nc(=S)n(CCCN3CCOCC3)c(N)c2cc1OC
Show InChI InChI=1S/C17H24N4O3S/c1-22-14-10-12-13(11-15(14)23-2)19-17(25)21(16(12)18)5-3-4-20-6-8-24-9-7-20/h10-11H,3-9,18H2,1-2H3
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n/an/an/an/a 1.10E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-re...


Citation and Details
More data for this
Ligand-Target Pair
glutathione S-transferase


(Homo sapiens)
BDBM47662
PNG
(MLS000622002 | N-cyclohexyl-2-[4-[(2-sulfanylidene...)
Show SMILES O=C(Cc1ccc(Nc2[nH]c(=S)nc3ccccc23)cc1)NC1CCCCC1
Show InChI InChI=1S/C22H24N4OS/c27-20(23-16-6-2-1-3-7-16)14-15-10-12-17(13-11-15)24-21-18-8-4-5-9-19(18)25-22(28)26-21/h4-5,8-13,16H,1-3,6-7,14H2,(H,23,27)(H2,24,25,26,28)
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n/an/an/an/a 6.65E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-re...


Citation and Details
More data for this
Ligand-Target Pair
glutathione S-transferase


(Homo sapiens)
BDBM50293573
PNG
(4-(4-(2,4-dihydroxyphenyl)thiazol-2-ylamino)benzen...)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(cs2)-c2ccc(O)cc2O)cc1
Show InChI InChI=1S/C15H13N3O4S2/c16-24(21,22)11-4-1-9(2-5-11)17-15-18-13(8-23-15)12-6-3-10(19)7-14(12)20/h1-8,19-20H,(H,17,18)(H2,16,21,22)
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n/an/an/an/a 2.30E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-re...


Citation and Details
More data for this
Ligand-Target Pair
glutathione S-transferase


(Homo sapiens)
BDBM47562
PNG
(5-(2-furanyl)-7-(trifluoromethyl)-2-pyrazolo[1,5-a...)
Show SMILES NC(=O)c1cc2nc(cc(n2n1)C(F)(F)F)-c1ccco1
Show InChI InChI=1S/C12H7F3N4O2/c13-12(14,15)9-4-6(8-2-1-3-21-8)17-10-5-7(11(16)20)18-19(9)10/h1-5H,(H2,16,20)
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n/an/an/an/a 1.59E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-re...


Citation and Details
More data for this
Ligand-Target Pair
glutathione S-transferase


(Homo sapiens)
BDBM47563
PNG
((E)-3-(2,5-dimethoxy-4-pyrrolidin-1-yl-phenyl)-2-(...)
Show SMILES COc1cc(N2CCCC2)c(OC)cc1\C=C(\C#N)c1cccc(F)c1
Show InChI InChI=1S/C21H21FN2O2/c1-25-20-13-19(24-8-3-4-9-24)21(26-2)12-16(20)10-17(14-23)15-6-5-7-18(22)11-15/h5-7,10-13H,3-4,8-9H2,1-2H3/b17-10-
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n/an/an/an/a 1.71E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH I RO3 MH081231-01 HTS to identify specific small molecule inhibitors of Ras and Ras-re...


Citation and Details
More data for this
Ligand-Target Pair
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