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PubChem AID 1117297

Compile data set for download or QSAR
Found 55 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
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
TTR


(Homo sapiens (Human))
BDBM128211
PNG
(7-[(4-hydroxyphenyl)-[(6-methyl-2-pyridinyl)amino]...)
Show SMILES Cc1cccc(NC(c2ccc(O)cc2)c2ccc3ccc(C)nc3c2O)n1
Show InChI InChI=1S/C23H21N3O2/c1-14-4-3-5-20(24-14)26-21(16-8-11-18(27)12-9-16)19-13-10-17-7-6-15(2)25-22(17)23(19)28/h3-13,21,27-28H,1-2H3,(H,24,26)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM94854
PNG
(1-[2-(dimethylamino)ethylamino]-4-(hydroxymethyl)-...)
Show SMILES CN(C)CCNc1ccc(CO)c2oc3ccc(O)cc3c(=O)c12
Show InChI InChI=1S/C18H20N2O4/c1-20(2)8-7-19-14-5-3-11(10-21)18-16(14)17(23)13-9-12(22)4-6-15(13)24-18/h3-6,9,19,21-22H,7-8,10H2,1-2H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM55866
PNG
(1-Cyclopropyl-3-{2-[2-(1,3-dimethyl-2,4,6-trioxo-t...)
Show SMILES CN1C(=O)N(C)C(=O)C(=Cc2[nH]c3ccccc3c2CCNC(=S)NC2CC2)C1=O
Show InChI InChI=1S/C21H23N5O3S/c1-25-18(27)15(19(28)26(2)21(25)29)11-17-14(13-5-3-4-6-16(13)24-17)9-10-22-20(30)23-12-7-8-12/h3-6,11-12,24H,7-10H2,1-2H3,(H2,22,23,30)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM128237
PNG
(1,7-dimethyl-9-(phenylmethyl)-3-prop-2-enyl-7,8-di...)
Show SMILES CC1CN(Cc2ccccc2)c2nc3n(C)c(=O)n(CC=C)c(=O)c3n2C1
Show InChI InChI=1S/C20H23N5O2/c1-4-10-24-18(26)16-17(22(3)20(24)27)21-19-23(11-14(2)12-25(16)19)13-15-8-6-5-7-9-15/h4-9,14H,1,10-13H2,2-3H3
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The Scripps Research Institute Molecular Screening Center

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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM128239
PNG
(2-[[5-[benzyl(methyl)carbamoyl]-1H-imidazole-4-car...)
Show SMILES CN(Cc1ccccc1)C(=O)c1[nH]cnc1C(=O)NCC(=O)OC(C)(C)C
Show InChI InChI=1S/C19H24N4O4/c1-19(2,3)27-14(24)10-20-17(25)15-16(22-12-21-15)18(26)23(4)11-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3,(H,20,25)(H,21,22)
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PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM128243
PNG
(MLS002638588 | N-(4-butyramido-2,5-diethylenimino-...)
Show SMILES CCCC(=O)NC1=C(N2CC2)C(=O)C(NC(=O)CCC)=C(N2CC2)C1=O
Show InChI InChI=1S/C18H24N4O4/c1-3-5-11(23)19-13-15(21-7-8-21)18(26)14(20-12(24)6-4-2)16(17(13)25)22-9-10-22/h3-10H2,1-2H3,(H,19,23)(H,20,24)
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The Scripps Research Institute Molecular Screening Center

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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM128245
PNG
(MLS003875108 | N-benzyl-N-methyl-carbamic acid [1-...)
Show SMILES CN(Cc1ccccc1)C(=O)OCc1cn(Cc2ccccc2C)nn1
Show InChI InChI=1S/C20H22N4O2/c1-16-8-6-7-11-18(16)13-24-14-19(21-22-24)15-26-20(25)23(2)12-17-9-4-3-5-10-17/h3-11,14H,12-13,15H2,1-2H3
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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM128202
PNG
(4-(2-pyridinylthio)benzofuro[3,2-d]pyrimidine | 4-...)
Show SMILES S(c1ccccn1)c1ncnc2c3ccccc3oc12
Show InChI InChI=1S/C15H9N3OS/c1-2-6-11-10(5-1)13-14(19-11)15(18-9-17-13)20-12-7-3-4-8-16-12/h1-9H
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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM96956
PNG
(4-(1,3-benzothiazol-2-yl)-N-(5-methyl-1,3-thiazol-...)
Show SMILES Cc1cnc(NC(=O)CCCc2nc3ccccc3s2)s1
Show InChI InChI=1S/C15H15N3OS2/c1-10-9-16-15(20-10)18-13(19)7-4-8-14-17-11-5-2-3-6-12(11)21-14/h2-3,5-6,9H,4,7-8H2,1H3,(H,16,18,19)
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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM50308499
PNG
(CHEMBL602722 | Ethyl 5-(4-chlorobenzoyl)-4-phenylt...)
Show SMILES CCOC(=O)Nc1nc(c(s1)C(=O)c1ccc(Cl)cc1)-c1ccccc1
Show InChI InChI=1S/C19H15ClN2O3S/c1-2-25-19(24)22-18-21-15(12-6-4-3-5-7-12)17(26-18)16(23)13-8-10-14(20)11-9-13/h3-11H,2H2,1H3,(H,21,22,24)
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Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM128215
PNG
(MLS000595230 | N-aminocarbonyl-2-(4-azanylidenequi...)
Show SMILES NC(=O)NC(=O)Cn1ccc(=N)c2ccccc12
Show InChI InChI=1S/C12H12N4O2.ClH/c13-9-5-6-16(7-11(17)15-12(14)18)10-4-2-1-3-8(9)10;/h1-6,13H,7H2,(H3,14,15,17,18);1H/b13-9+;
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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM128216
PNG
(2-(4-biphenylyl)-N-(4-methylbenzyl)acetamide | MLS...)
Show SMILES Cc1ccc(CNC(=O)Cc2ccc(cc2)-c2ccccc2)cc1
Show InChI InChI=1S/C22H21NO/c1-17-7-9-19(10-8-17)16-23-22(24)15-18-11-13-21(14-12-18)20-5-3-2-4-6-20/h2-14H,15-16H2,1H3,(H,23,24)
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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM128217
PNG
((3-amino-7-methoxy-1-pyrazolo[3,4-b]quinolinyl)-(2...)
Show SMILES COc1ccc2cc3c(N)nn(C(=O)c4ccccc4[N+]([O-])=O)c3nc2c1
Show InChI InChI=1S/C18H13N5O4/c1-27-11-7-6-10-8-13-16(19)21-22(17(13)20-14(10)9-11)18(24)12-4-2-3-5-15(12)23(25)26/h2-9H,1H3,(H2,19,21)
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Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM128233
PNG
((5Z)-5-[(E)-3-(1,3-benzodioxol-5-yl)-1-hydroxy-pro...)
Show SMILES CCCCN1C(=O)NC(=O)\C(=C(\O)/C=C/c2ccc3OCOc3c2)C1=O
Show InChI InChI=1S/C18H18N2O6/c1-2-3-8-20-17(23)15(16(22)19-18(20)24)12(21)6-4-11-5-7-13-14(9-11)26-10-25-13/h4-7,9,21H,2-3,8,10H2,1H3,(H,19,22,24)/b6-4+,15-12-
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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM128204
PNG
((4-chloranyl-2-methyl-pyrazol-3-yl)-(2,3-dihydroin...)
Show SMILES Cn1ncc(Cl)c1C(=O)N1CCc2ccccc12
Show InChI InChI=1S/C13H12ClN3O/c1-16-12(10(14)8-15-16)13(18)17-7-6-9-4-2-3-5-11(9)17/h2-5,8H,6-7H2,1H3
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PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM128214
PNG
(3-(5-methyl-2-furanyl)-N,5-diphenyl-3,4-dihydropyr...)
Show SMILES Cc1ccc(o1)C1CC(=NN1C(=S)Nc1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H19N3OS/c1-15-12-13-20(25-15)19-14-18(16-8-4-2-5-9-16)23-24(19)21(26)22-17-10-6-3-7-11-17/h2-13,19H,14H2,1H3,(H,22,26)
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PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM128219
PNG
(MLS000588879 | SMR000212528 | [3-(1-methyl-3-indol...)
Show SMILES Cn1cc(C2CC(=NN2C(=O)c2ccccc2)c2ccccc2)c2ccccc12
Show InChI InChI=1S/C25H21N3O/c1-27-17-21(20-14-8-9-15-23(20)27)24-16-22(18-10-4-2-5-11-18)26-28(24)25(29)19-12-6-3-7-13-19/h2-15,17,24H,16H2,1H3
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PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM128220
PNG
(4-(cyclopentylamino)-N-(1,5-dimethyl-3-oxidanylide...)
Show SMILES Cc1c(NS(=O)(=O)c2ccc(NC3CCCC3)c(c2)[N+]([O-])=O)c(=O)n(-c2ccccc2)n1C
Show InChI InChI=1S/C22H25N5O5S/c1-15-21(22(28)26(25(15)2)17-10-4-3-5-11-17)24-33(31,32)18-12-13-19(20(14-18)27(29)30)23-16-8-6-7-9-16/h3-5,10-14,16,23-24H,6-9H2,1-2H3
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PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM128221
PNG
((1,5-dimethylpyrazol-4-yl)-indolin-1-yl-methanone ...)
Show SMILES Cc1c(cnn1C)C(=O)N1CCc2ccccc12
Show InChI InChI=1S/C14H15N3O/c1-10-12(9-15-16(10)2)14(18)17-8-7-11-5-3-4-6-13(11)17/h3-6,9H,7-8H2,1-2H3
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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM128231
PNG
(Acridin-9-yl-[2-(3,4-dimethoxy-phenyl)-ethyl]-amin...)
Show SMILES COc1ccc(CCNc2c3ccccc3nc3ccccc23)cc1OC
Show InChI InChI=1S/C23H22N2O2.ClH/c1-26-21-12-11-16(15-22(21)27-2)13-14-24-23-17-7-3-5-9-19(17)25-20-10-6-4-8-18(20)23;/h3-12,15H,13-14H2,1-2H3,(H,24,25);1H
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PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM128232
PNG
(3-(3,4-Dimethoxy-phenyl)-5-thiophen-2-yl-[1,2,4]ox...)
Show SMILES COc1ccc(cc1OC)-c1noc(n1)-c1cccs1
Show InChI InChI=1S/C14H12N2O3S/c1-17-10-6-5-9(8-11(10)18-2)13-15-14(19-16-13)12-4-3-7-20-12/h3-8H,1-2H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM94271
PNG
(2-methoxy-5-(3-methyl-1,2-oxazol-5-yl)-N-[(3-methy...)
Show SMILES COc1ccc(cc1S(=O)(=O)NCc1cccc(C)c1)-c1cc(C)no1
Show InChI InChI=1S/C19H20N2O4S/c1-13-5-4-6-15(9-13)12-20-26(22,23)19-11-16(7-8-17(19)24-3)18-10-14(2)21-25-18/h4-11,20H,12H2,1-3H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM128240
PNG
(MLS001124677 | N-[1-(3,5-difluorophenyl)-4,5,6,7-t...)
Show SMILES COc1ccc(C(=O)NC2CCCc3c2cnn3-c2cc(F)cc(F)c2)c(OC)c1OC
Show InChI InChI=1S/C23H23F2N3O4/c1-30-20-8-7-16(21(31-2)22(20)32-3)23(29)27-18-5-4-6-19-17(18)12-26-28(19)15-10-13(24)9-14(25)11-15/h7-12,18H,4-6H2,1-3H3,(H,27,29)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM128241
PNG
((2,3-dimethylphenyl)-[3-(4-fluorophenyl)isoxazolo[...)
Show SMILES CN(c1cccc(C)c1C)c1ncnc2onc(-c3ccc(F)cc3)c12
Show InChI InChI=1S/C20H17FN4O/c1-12-5-4-6-16(13(12)2)25(3)19-17-18(14-7-9-15(21)10-8-14)24-26-20(17)23-11-22-19/h4-11H,1-3H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM128203
PNG
((6,7-Dihydro-5H-cyclopenta[d][1,2,4]triazolo[1,5-a...)
Show SMILES Cc1ccc(Nc2c3CCCc3nc3ncnn23)cc1
Show InChI InChI=1S/C15H15N5/c1-10-5-7-11(8-6-10)18-14-12-3-2-4-13(12)19-15-16-9-17-20(14)15/h5-9,18H,2-4H2,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM128205
PNG
(6-(1,3-benzodioxol-5-yl)-3-cyclohexyl-7H-[1,2,4]tr...)
Show SMILES C1Oc2ccc(cc2O1)C1=Nn2c(SC1)nnc2C1CCCCC1
Show InChI InChI=1S/C17H18N4O2S/c1-2-4-11(5-3-1)16-18-19-17-21(16)20-13(9-24-17)12-6-7-14-15(8-12)23-10-22-14/h6-8,11H,1-5,9-10H2
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM69068
PNG
((4-bromanyl-2,5-dimethyl-pyrazol-3-yl)-(2,3-dihydr...)
Show SMILES Cc1nn(C)c(C(=O)N2CCc3ccccc23)c1Br
Show InChI InChI=1S/C14H14BrN3O/c1-9-12(15)13(17(2)16-9)14(19)18-8-7-10-5-3-4-6-11(10)18/h3-6H,7-8H2,1-2H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM128229
PNG
(MLS000772677 | N-(2-methylpropyl)-2-([1,2,4]triazo...)
Show SMILES CC(C)CNC(=O)CSc1nnc2ccccn12
Show InChI InChI=1S/C12H16N4OS/c1-9(2)7-13-11(17)8-18-12-15-14-10-5-3-4-6-16(10)12/h3-6,9H,7-8H2,1-2H3,(H,13,17)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM128230
PNG
(5-(2-furanyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole |...)
Show SMILES [O-][N+](=O)c1cccc(c1)-c1noc(n1)-c1ccco1
Show InChI InChI=1S/C12H7N3O4/c16-15(17)9-4-1-3-8(7-9)11-13-12(19-14-11)10-5-2-6-18-10/h1-7H
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM128244
PNG
(KUC104959 | MLS003116436 | SMR001831989 | [(2R,4R,...)
Show SMILES Cc1ccc(cc1)[C@H]1C[C@@H](O)[C@@H](CN1C(=O)c1cccs1)n1cc(nn1)-c1ccc(F)cc1
Show InChI InChI=1S/C25H23FN4O2S/c1-16-4-6-18(7-5-16)21-13-23(31)22(15-29(21)25(32)24-3-2-12-33-24)30-14-20(27-28-30)17-8-10-19(26)11-9-17/h2-12,14,21-23,31H,13,15H2,1H3/t21-,22-,23-/m1/s1
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM128206
PNG
(2,3-dihydroindol-1-yl-(5-methyl-2-phenyl-3-pyrazol...)
Show SMILES Cc1cc(C(=O)N2CCc3ccccc23)n(n1)-c1ccccc1
Show InChI InChI=1S/C19H17N3O/c1-14-13-18(22(20-14)16-8-3-2-4-9-16)19(23)21-12-11-15-7-5-6-10-17(15)21/h2-10,13H,11-12H2,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM44773
PNG
(MLS000103167 | N-[4-(3-methoxyphenyl)-1,3-thiazol-...)
Show SMILES COc1cccc(c1)-c1csc(NC(=O)C2CC2)n1
Show InChI InChI=1S/C14H14N2O2S/c1-18-11-4-2-3-10(7-11)12-8-19-14(15-12)16-13(17)9-5-6-9/h2-4,7-9H,5-6H2,1H3,(H,15,16,17)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM128218
PNG
(1-Chloro-6-methoxy-9H-2,4,9-triaza-fluorene | 4-ch...)
Show SMILES COc1ccc2[nH]c3c(Cl)ncnc3c2c1
Show InChI InChI=1S/C11H8ClN3O/c1-16-6-2-3-8-7(4-6)9-10(15-8)11(12)14-5-13-9/h2-5,15H,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM128222
PNG
((4-bromanyl-1-methyl-pyrazol-3-yl)-(2,3-dihydroind...)
Show SMILES Cn1cc(Br)c(n1)C(=O)N1CCc2ccccc12
Show InChI InChI=1S/C13H12BrN3O/c1-16-8-10(14)12(15-16)13(18)17-7-6-9-4-2-3-5-11(9)17/h2-5,8H,6-7H2,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM128223
PNG
((4-bromanyl-2-methyl-pyrazol-3-yl)-(2,3-dihydroind...)
Show SMILES Cn1ncc(Br)c1C(=O)N1CCc2ccccc12
Show InChI InChI=1S/C13H12BrN3O/c1-16-12(10(14)8-15-16)13(18)17-7-6-9-4-2-3-5-11(9)17/h2-5,8H,6-7H2,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM128224
PNG
((4-bromanyl-1,5-dimethyl-pyrazol-3-yl)-(2,3-dihydr...)
Show SMILES Cc1c(Br)c(nn1C)C(=O)N1CCc2ccccc12
Show InChI InChI=1S/C14H14BrN3O/c1-9-12(15)13(16-17(9)2)14(19)18-8-7-10-5-3-4-6-11(10)18/h3-6H,7-8H2,1-2H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM66579
PNG
(1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-2-ph...)
Show SMILES CC(Oc1ccccc1)C(=O)N1CCN=C1SCc1ccccc1
Show InChI InChI=1S/C19H20N2O2S/c1-15(23-17-10-6-3-7-11-17)18(22)21-13-12-20-19(21)24-14-16-8-4-2-5-9-16/h2-11,15H,12-14H2,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM128234
PNG
((5-bromopyrimidin-2-yl)-[(E)-1-(3-nitrophenyl)ethy...)
Show SMILES C\C(=N/Nc1ncc(Br)cn1)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C12H10BrN5O2/c1-8(9-3-2-4-11(5-9)18(19)20)16-17-12-14-6-10(13)7-15-12/h2-7H,1H3,(H,14,15,17)/b16-8+
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM128238
PNG
(2-(9-benzyl-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-...)
Show SMILES CC1CN(Cc2ccccc2)c2nc3n(C)c(=O)n(CC(N)=O)c(=O)c3n2C1
Show InChI InChI=1S/C19H22N6O3/c1-12-8-23(10-13-6-4-3-5-7-13)18-21-16-15(24(18)9-12)17(27)25(11-14(20)26)19(28)22(16)2/h3-7,12H,8-11H2,1-2H3,(H2,20,26)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM128209
PNG
(5-methyl-N'-[(5-methyl-2-furyl)methylene]-3-th...)
Show SMILES Cc1ccc(\C=N\NC(=O)c2csc(C)c2)o1
Show InChI InChI=1S/C12H12N2O2S/c1-8-3-4-11(16-8)6-13-14-12(15)10-5-9(2)17-7-10/h3-7H,1-2H3,(H,14,15)/b13-6+
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM128225
PNG
(2-(4-Chloro-3-fluoro-phenylamino)-7-hydroxy-4H-thi...)
Show SMILES Oc1cc(=O)[nH]c2nc(Nc3ccc(Cl)c(F)c3)sc12
Show InChI InChI=1S/C12H7ClFN3O2S/c13-6-2-1-5(3-7(6)14)15-12-17-11-10(20-12)8(18)4-9(19)16-11/h1-4H,(H3,15,16,17,18,19)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM128226
PNG
(1-(5-acetyl-2,6-dimethyl-3-pyridinyl)ethanone | 1-...)
Show SMILES CC(=O)c1cc(C(C)=O)c(C)nc1C
Show InChI InChI=1S/C11H13NO2/c1-6-10(8(3)13)5-11(9(4)14)7(2)12-6/h5H,1-4H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM74979
PNG
(2-(9-acridinylamino)ethanol | 2-(acridin-9-ylamino...)
Show SMILES OCCNc1c2ccccc2nc2ccccc12
Show InChI InChI=1S/C15H14N2O/c18-10-9-16-15-11-5-1-3-7-13(11)17-14-8-4-2-6-12(14)15/h1-8,18H,9-10H2,(H,16,17)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM128236
PNG
(MLS001175628 | SMR000595850 | cid_4962642)
Show SMILES ClCC(=O)c1cc2CC(=O)N3CCCc(c1)c23
Show InChI InChI=1S/C13H12ClNO2/c14-7-11(16)9-4-8-2-1-3-15-12(17)6-10(5-9)13(8)15/h4-5H,1-3,6-7H2
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM128208
PNG
(1-(2,3-Dimethyl-indol-1-yl)-2-(3,5-dimethyl-pyrazo...)
Show SMILES Cc1cc(C)n(CC(=O)n2c(C)c(C)c3ccccc23)n1
Show InChI InChI=1S/C17H19N3O/c1-11-9-12(2)19(18-11)10-17(21)20-14(4)13(3)15-7-5-6-8-16(15)20/h5-9H,10H2,1-4H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM50091
PNG
(4-(4-ethoxyanilino)-5-[(4-oxo-1-cyclohexa-2,5-dien...)
Show SMILES CCOc1ccc(Nc2[nH]c(=O)sc2C=C2C=CC(=O)C=C2)cc1
Show InChI InChI=1S/C18H16N2O3S/c1-2-23-15-9-5-13(6-10-15)19-17-16(24-18(22)20-17)11-12-3-7-14(21)8-4-12/h3-11,19H,2H2,1H3,(H,20,22)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM128212
PNG
(4-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]b...)
Show SMILES OC(=O)c1ccc(CSc2nnc(Cc3ccccc3)o2)cc1
Show InChI InChI=1S/C17H14N2O3S/c20-16(21)14-8-6-13(7-9-14)11-23-17-19-18-15(22-17)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,21)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM128227
PNG
((E)-2-[3-[(4-chlorophenyl)methylsulfanyl]-6-methyl...)
Show SMILES CN(C)\C=C\c1nc(SCc2ccc(Cl)cc2)nnc1C
Show InChI InChI=1S/C15H17ClN4S/c1-11-14(8-9-20(2)3)17-15(19-18-11)21-10-12-4-6-13(16)7-5-12/h4-9H,10H2,1-3H3/b9-8+
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM128242
PNG
((2S,6R)-6-(2-fluorophenyl)-2-(4-methoxyphenyl)-1-(...)
Show SMILES COc1ccc(cc1)[C@@H]1CC=C([C@@H](N1S(=O)(=O)c1ccccc1C)c1ccccc1F)C(O)=O
Show InChI InChI=1S/C26H24FNO5S/c1-17-7-3-6-10-24(17)34(31,32)28-23(18-11-13-19(33-2)14-12-18)16-15-21(26(29)30)25(28)20-8-4-5-9-22(20)27/h3-15,23,25H,16H2,1-2H3,(H,29,30)/t23-,25-/m0/s1
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM128207
PNG
((Z)-2-(1,3-benzoxazol-2-yl)-3-(2-pyridinylamino)-2...)
Show SMILES O=C\C(=C/Nc1ccccn1)c1nc2ccccc2o1
Show InChI InChI=1S/C15H11N3O2/c19-10-11(9-17-14-7-3-4-8-16-14)15-18-12-5-1-2-6-13(12)20-15/h1-10H,(H,16,17)/b11-9+
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM128210
PNG
(1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]indoline | 2...)
Show SMILES Cn1nccc1C(=O)N1CCc2ccccc12
Show InChI InChI=1S/C13H13N3O/c1-15-12(6-8-14-15)13(17)16-9-7-10-4-2-3-5-11(10)16/h2-6,8H,7,9H2,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM128213
PNG
(MLS000545606 | N'-[(1-ethyl-5-methyl-1H-pyrazo...)
Show SMILES CCn1ncc(\C=N/NC(=O)c2csc3ccccc23)c1C
Show InChI InChI=1S/C16H16N4OS/c1-3-20-11(2)12(9-18-20)8-17-19-16(21)14-10-22-15-7-5-4-6-13(14)15/h4-10H,3H2,1-2H3,(H,19,21)/b17-8-
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM128235
PNG
(2,5-bis[(dimethylamino)methyl]-1,1,6,6-tetraphenyl...)
Show SMILES CN(C)CC(CCC(CN(C)C)C(O)(c1ccccc1)c1ccccc1)C(O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C36H44N2O2/c1-37(2)27-33(35(39,29-17-9-5-10-18-29)30-19-11-6-12-20-30)25-26-34(28-38(3)4)36(40,31-21-13-7-14-22-31)32-23-15-8-16-24-32/h5-24,33-34,39-40H,25-28H2,1-4H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM58653
PNG
(MLS001074376 | N-[2-(3-phenyl-1-oxa-2,8-diazaspiro...)
Show SMILES CCCNC(=O)c1ccc(N2CCC3(CC(=NO3)c3ccccc3)CC2)c(NC(=O)c2ccco2)c1
Show InChI InChI=1S/C28H30N4O4/c1-2-14-29-26(33)21-10-11-24(22(18-21)30-27(34)25-9-6-17-35-25)32-15-12-28(13-16-32)19-23(31-36-28)20-7-4-3-5-8-20/h3-11,17-18H,2,12-16,19H2,1H3,(H,29,33)(H,30,34)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
TTR


(Homo sapiens (Human))
BDBM128228
PNG
((E)-1-(2,5-dichlorophenyl)-3-[4-(difluoromethylsul...)
Show SMILES [O-]\C(=C(/C(=S)Nc1ccc(SC(F)F)cc1)[n+]1ccccc1)c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C21H14Cl2F2N2OS2/c22-13-4-9-17(23)16(12-13)19(28)18(27-10-2-1-3-11-27)20(29)26-14-5-7-15(8-6-14)30-21(24)25/h1-12,21H,(H-,26,28,29)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DN43RH
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%