Found 247 hits of Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Huntingtin
(Homo sapiens (Human)) | BDBM96500
(MLS001157845 | N'-[(1E)-1-(1-cyclohexyl-2,4,6-trik...)Show SMILES CC(NNC(=O)c1ccccc1O)=C1C(=O)NC(=O)N(C2CCCCC2)C1=O |w:1.0| Show InChI InChI=1S/C19H22N4O5/c1-11(21-22-16(25)13-9-5-6-10-14(13)24)15-17(26)20-19(28)23(18(15)27)12-7-3-2-4-8-12/h5-6,9-10,12,21,24H,2-4,7-8H2,1H3,(H,22,25)(H,20,26,28) | PDB
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Curated by PubChem BioAssay
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM96499
(MLS001158344 | N'-[(1Z)-1-(1-cyclohexyl-2,4,6-trik...)Show SMILES CCC(NNC(=O)c1ccccc1O)=C1C(=O)NC(=O)N(C2CCCCC2)C1=O |w:14.29| Show InChI InChI=1S/C20H24N4O5/c1-2-14(22-23-17(26)13-10-6-7-11-15(13)25)16-18(27)21-20(29)24(19(16)28)12-8-4-3-5-9-12/h6-7,10-12,22,25H,2-5,8-9H2,1H3,(H,23,26)(H,21,27,29) | PDB
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Curated by PubChem BioAssay
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM96534
(MLS003118514 | N-(5-chloranylthiophen-2-yl)sulfony...)Show SMILES CC1(CCN1C(=O)c1ccccc1CCc1ccccc1)C(=O)NS(=O)(=O)c1ccc(Cl)s1 Show InChI InChI=1S/C24H23ClN2O4S2/c1-24(23(29)26-33(30,31)21-14-13-20(25)32-21)15-16-27(24)22(28)19-10-6-5-9-18(19)12-11-17-7-3-2-4-8-17/h2-10,13-14H,11-12,15-16H2,1H3,(H,26,29) | PDB
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM96471
(3-[(2E)-2-(1-cyano-2-oxo-2-phenylethylidene)hydraz...)Show SMILES COC(=O)c1sc(SC)c(c1NN=C(C#N)C(=O)c1ccccc1)S(=O)(=O)C(C)C |w:12.12| Show InChI InChI=1S/C19H19N3O5S3/c1-11(2)30(25,26)17-14(16(18(24)27-3)29-19(17)28-4)22-21-13(10-20)15(23)12-8-6-5-7-9-12/h5-9,11,22H,1-4H3 | PDB
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM64759
(3-(furan-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-ben...)Show SMILES Cc1ccc(o1)C1C(C(=O)c2ccco2)C(=O)C(=O)N1c1nc2ccc(C)cc2s1 Show InChI InChI=1S/C22H16N2O5S/c1-11-5-7-13-16(10-11)30-22(23-13)24-18(14-8-6-12(2)29-14)17(20(26)21(24)27)19(25)15-4-3-9-28-15/h3-10,17-18H,1-2H3 | PDB
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM58741
(2-[3-hydroxy-2-keto-4-(5-methyl-2-furoyl)-5-(4-nit...)Show SMILES COC(=O)c1sc(nc1C)N1C(C(C(=O)c2ccc(C)o2)C(=O)C1=O)c1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C22H17N3O8S/c1-10-4-9-14(33-10)17(26)15-16(12-5-7-13(8-6-12)25(30)31)24(20(28)18(15)27)22-23-11(2)19(34-22)21(29)32-3/h4-9,15-16H,1-3H3 | PDB
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM50256
((5E)-1-butyl-5-[(E)-3-(2-furanyl)prop-2-enylidene]...)Show InChI InChI=1S/C15H16N2O3S/c1-2-3-9-17-14(19)12(13(18)16-15(17)21)8-4-6-11-7-5-10-20-11/h4-8,10H,2-3,9H2,1H3,(H,16,18,21)/b6-4+,12-8+ | PDB
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM48867
((5Z)-2,6-diketo-4-methyl-5-[[5-(4-methyl-2-nitro-p...)Show SMILES Cc1ccc(-c2ccc([CH+]c3c(C)[c-](C#N)c(=O)[nH]c3=O)o2)c(c1)[N+]([O-])=O Show InChI InChI=1S/C19H13N3O5/c1-10-3-5-13(16(7-10)22(25)26)17-6-4-12(27-17)8-14-11(2)15(9-20)19(24)21-18(14)23/h3-8H,1-2H3,(H,21,23,24) | PDB
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM96419
(6-chloranyl-N-[2-(2-chlorophenyl)ethyl]-5-methyl-7...)Show SMILES Cc1nc2c(c[nH]n2c(=O)c1Cl)C(=O)NCCc1ccccc1Cl Show InChI InChI=1S/C16H14Cl2N4O2/c1-9-13(18)16(24)22-14(21-9)11(8-20-22)15(23)19-7-6-10-4-2-3-5-12(10)17/h2-5,8,20H,6-7H2,1H3,(H,19,23) | PDB
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM53725
(MLS000035506 | N-[(5Z)-5-(4,5-dimethoxy-2-nitro-be...)Show SMILES COc1cc(\C=C2/SC(NS(=O)(=O)c3ccccc3)=NC2=O)c(cc1OC)[N+]([O-])=O |c:19| Show InChI InChI=1S/C18H15N3O7S2/c1-27-14-8-11(13(21(23)24)10-15(14)28-2)9-16-17(22)19-18(29-16)20-30(25,26)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,19,20,22)/b16-9- | PDB
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM90877
(3-[(3-fluorobenzoyl)amino]-5-phenyl-2-thenoic acid...)Show InChI InChI=1S/C18H12FNO3S/c19-13-8-4-7-12(9-13)17(21)20-14-10-15(24-16(14)18(22)23)11-5-2-1-3-6-11/h1-10H,(H,20,21)(H,22,23) | PDB
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM53935
(4-methyl-N-[(5Z)-4-oxidanylidene-5-(phenylmethylid...)Show SMILES Cc1ccc(cc1)S(=O)(=O)NC1=NC(=O)\C(S1)=C\c1ccccc1 |t:12| Show InChI InChI=1S/C17H14N2O3S2/c1-12-7-9-14(10-8-12)24(21,22)19-17-18-16(20)15(23-17)11-13-5-3-2-4-6-13/h2-11H,1H3,(H,18,19,20)/b15-11- | PDB
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM61891
(1-(6-Chloro-benzothiazol-2-yl)-4-(furan-2-carbonyl...)Show SMILES Clc1ccc2nc(sc2c1)N1C(C(C(=O)c2ccco2)C(=O)C1=O)c1ccco1 Show InChI InChI=1S/C20H11ClN2O5S/c21-10-5-6-11-14(9-10)29-20(22-11)23-16(12-3-1-7-27-12)15(18(25)19(23)26)17(24)13-4-2-8-28-13/h1-9,15-16H | PDB
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM96413
(6-(2-furanyl)-3-methyl-1-phenyl-4-pyrazolo[3,4-b]p...)Show SMILES Cc1nn(-c2ccccc2)c2nc(cc(C(O)=O)c12)-c1ccco1 Show InChI InChI=1S/C18H13N3O3/c1-11-16-13(18(22)23)10-14(15-8-5-9-24-15)19-17(16)21(20-11)12-6-3-2-4-7-12/h2-10H,1H3,(H,22,23) | PDB
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM96462
(2-[(6E)-1-benzyl-2,4,5-triketo-6-p-anisylidene-7H-...)Show SMILES COC(=O)Cn1c(=O)c2C(=O)C(Nc2n(Cc2ccccc2)c1=O)=Cc1ccc(OC)cc1 |w:24.27| Show InChI InChI=1S/C24H21N3O6/c1-32-17-10-8-15(9-11-17)12-18-21(29)20-22(25-18)26(13-16-6-4-3-5-7-16)24(31)27(23(20)30)14-19(28)33-2/h3-12,25H,13-14H2,1-2H3 | PDB
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM70228
(3-[5-[(Z)-(5-azanylidene-7-oxidanylidene-3-propan-...)Show SMILES CC(C)S(=O)(=O)C1=NSC2=NC(=O)\C(=C/c3ccc(o3)-c3cccc(c3)C(O)=O)C(=N)N12 |t:6,9| Show InChI InChI=1S/C20H16N4O6S2/c1-10(2)32(28,29)20-23-31-19-22-17(25)14(16(21)24(19)20)9-13-6-7-15(30-13)11-4-3-5-12(8-11)18(26)27/h3-10,21H,1-2H3,(H,26,27)/b14-9-,21-16? | PDB
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM54149
(5-(3-thienyl)-3-({[4-(trifluoromethyl)phenyl]sulfo...)Show SMILES NC(=O)c1sc(cc1NS(=O)(=O)c1ccc(cc1)C(F)(F)F)-c1ccsc1 Show InChI InChI=1S/C16H11F3N2O3S3/c17-16(18,19)10-1-3-11(4-2-10)27(23,24)21-12-7-13(9-5-6-25-8-9)26-14(12)15(20)22/h1-8,21H,(H2,20,22) | PDB
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM46036
(2-[[3-(3-keto-1,2-benzothiazol-2-yl)phenyl]sulfony...)Show SMILES OC(=O)c1ccccc1NS(=O)(=O)c1cccc(c1)-n1sc2ccccc2c1=O Show InChI InChI=1S/C20H14N2O5S2/c23-19-16-9-2-4-11-18(16)28-22(19)13-6-5-7-14(12-13)29(26,27)21-17-10-3-1-8-15(17)20(24)25/h1-12,21H,(H,24,25) | PDB
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM46215
(2-[4-[[5-(4-chlorophenyl)-6-isopropoxycarbonyl-3-k...)Show SMILES CC(C)OC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCC(O)=O)cc3)c(=O)n2C1c1ccc(Cl)cc1 |c:6,t:9| Show InChI InChI=1S/C26H23ClN2O6S/c1-14(2)35-25(33)22-15(3)28-26-29(23(22)17-6-8-18(27)9-7-17)24(32)20(36-26)12-16-4-10-19(11-5-16)34-13-21(30)31/h4-12,14,23H,13H2,1-3H3,(H,30,31) | PDB
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM96446
(MLS000391903 | SMR000260936 | cid_2318621)Show SMILES OCCCNc1ncc2c(n1)c(=O)c(C#N)c1[nH]c3ccccc3c(=O)n21 Show InChI InChI=1S/C18H14N6O3/c19-8-11-15(26)14-13(9-21-18(23-14)20-6-3-7-25)24-16(11)22-12-5-2-1-4-10(12)17(24)27/h1-2,4-5,9,22,25H,3,6-7H2,(H,20,21,23) | PDB
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM60895
(4-[3-[(5Z)-5-(2-furfurylidene)-4-keto-2-thioxo-thi...)Show SMILES OC(=O)c1ccc(NC(=O)CCN2C(=S)S\C(=C/c3ccco3)C2=O)cc1O Show InChI InChI=1S/C18H14N2O6S2/c21-13-8-10(3-4-12(13)17(24)25)19-15(22)5-6-20-16(23)14(28-18(20)27)9-11-2-1-7-26-11/h1-4,7-9,21H,5-6H2,(H,19,22)(H,24,25)/b14-9- | PDB
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| n/a | n/a | 1.18E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM75042
((6Z)-5-imino-6-(1H-indol-3-ylmethylene)-3-(methyls...)Show SMILES CS(=O)(=O)c1nsc2nc(=O)c(\C=C3/C=Nc4ccccc34)c(N)n12 |c:14| Show InChI InChI=1S/C15H11N5O3S2/c1-25(22,23)15-19-24-14-18-13(21)10(12(16)20(14)15)6-8-7-17-11-5-3-2-4-9(8)11/h2-7H,16H2,1H3/b8-6+ | PDB
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Curated by PubChem BioAssay
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM66209
(3-(1-benzofuran-2-carbonyl)-2-(3-chlorophenyl)-4-h...)Show SMILES Cc1cc(no1)N1C(C(C(=O)c2cc3ccccc3o2)C(=O)C1=O)c1cccc(Cl)c1 Show InChI InChI=1S/C23H15ClN2O5/c1-12-9-18(25-31-12)26-20(14-6-4-7-15(24)10-14)19(22(28)23(26)29)21(27)17-11-13-5-2-3-8-16(13)30-17/h2-11,19-20H,1H3 | PDB
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM96523
(Cefotaxime sodium salt | MLS002222330 | SMR0013072...)Show SMILES CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(COC(C)=O)=C(N2C1=O)C([O-])=O)c1csc(N)n1 |c:16| Show InChI InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/p-1/b20-9-/t10-,14-/m1/s1 | PDB
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM96424
(5-(butylcarbamoyl)-3-(naphthalen-1-ylsulfanylmethy...)Show InChI InChI=1S/C20H20N2O4S/c1-2-3-11-21-19(23)18-17(20(24)25)15(22-26-18)12-27-16-10-6-8-13-7-4-5-9-14(13)16/h4-10H,2-3,11-12H2,1H3,(H,21,23)(H,24,25) | PDB
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM96519
(4-chloranyl-2-[2-[4-[(4-fluorophenyl)sulfonyl-meth...)Show SMILES CN(c1ccc(OCC(=O)Nc2cc(Cl)ccc2C(O)=O)cc1)S(=O)(=O)c1ccc(F)cc1 Show InChI InChI=1S/C22H18ClFN2O6S/c1-26(33(30,31)18-9-3-15(24)4-10-18)16-5-7-17(8-6-16)32-13-21(27)25-20-12-14(23)2-11-19(20)22(28)29/h2-12H,13H2,1H3,(H,25,27)(H,28,29) | PDB
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM96417
(5-(4-methyl-1-naphthalenyl)-N-(4-methylphenyl)sulf...)Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)c1ccc(o1)-c1ccc(C)c2ccccc12 Show InChI InChI=1S/C23H19NO4S/c1-15-7-10-17(11-8-15)29(26,27)24-23(25)22-14-13-21(28-22)20-12-9-16(2)18-5-3-4-6-19(18)20/h3-14H,1-2H3,(H,24,25) | PDB
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM96537
(1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-2-methyl...)Show SMILES CC1(CCN1C(=O)C1(CCC1)c1ccc(Cl)cc1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1 Show InChI InChI=1S/C26H25ClN2O4S/c1-25(23(30)28-34(32,33)22-12-7-18-5-2-3-6-19(18)17-22)15-16-29(25)24(31)26(13-4-14-26)20-8-10-21(27)11-9-20/h2-3,5-12,17H,4,13-16H2,1H3,(H,28,30) | PDB
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM96536
(MLS003121794 | N-[3-(difluoromethoxy)phenyl]sulfon...)Show SMILES FC(F)Oc1cccc(c1)S(=O)(=O)NC(=O)Cn1cc(COc2ccc3ccccc3c2)nn1 Show InChI InChI=1S/C22H18F2N4O5S/c23-22(24)33-19-6-3-7-20(11-19)34(30,31)26-21(29)13-28-12-17(25-27-28)14-32-18-9-8-15-4-1-2-5-16(15)10-18/h1-12,22H,13-14H2,(H,26,29) | PDB
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM61059
(2-[5-(2,5-Dichloro-phenyl)-furan-2-yl]-6-mercapto-...)Show SMILES Clc1ccc(Cl)c(c1)-c1ccc(o1)C1NC(=O)C(C#N)C(=S)N1c1ccccc1 Show InChI InChI=1S/C21H13Cl2N3O2S/c22-12-6-7-16(23)14(10-12)17-8-9-18(28-17)19-25-20(27)15(11-24)21(29)26(19)13-4-2-1-3-5-13/h1-10,15,19H,(H,25,27) | PDB
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM96507
(4,5-dimethoxy-2-[({4-[(methylanilino)sulfonyl]-2-t...)Show SMILES COc1cc(NC(=O)c2cc(cs2)S(=O)(=O)N(C)c2ccccc2)c(cc1OC)C(O)=O Show InChI InChI=1S/C21H20N2O7S2/c1-23(13-7-5-4-6-8-13)32(27,28)14-9-19(31-12-14)20(24)22-16-11-18(30-3)17(29-2)10-15(16)21(25)26/h4-12H,1-3H3,(H,22,24)(H,25,26) | PDB
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM96472
(1-(phenylmethyl)-3-[6-[2,4,6-trioxo-3-(phenylmethy...)Show SMILES O=C1CC(=O)N(Cc2ccccc2)C(=O)N1CCCCCCN1C(=O)CC(=O)N(Cc2ccccc2)C1=O Show InChI InChI=1S/C28H30N4O6/c33-23-17-25(35)31(19-21-11-5-3-6-12-21)27(37)29(23)15-9-1-2-10-16-30-24(34)18-26(36)32(28(30)38)20-22-13-7-4-8-14-22/h3-8,11-14H,1-2,9-10,15-20H2 | PDB
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM53765
(4-({2-[5-hydroxy-3-(methylsulfanyl)-1,2,4-triazin-...)Show SMILES CSc1nnc(-c2ccccc2N=Cc2c(C)[nH]n(-c3ccc4ccccc4c3)c2=O)c(=O)[nH]1 |w:12.12| Show InChI InChI=1S/C25H20N6O2S/c1-15-20(24(33)31(30-15)18-12-11-16-7-3-4-8-17(16)13-18)14-26-21-10-6-5-9-19(21)22-23(32)27-25(34-2)29-28-22/h3-14,30H,1-2H3,(H,27,29,32) | PDB
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM96412
(2-[(2,5-dimethylphenyl)sulfonylamino]-N-(5-methyl-...)Show SMILES Cc1cc(NC(=O)c2ccccc2NS(=O)(=O)c2cc(C)ccc2C)no1 Show InChI InChI=1S/C19H19N3O4S/c1-12-8-9-13(2)17(10-12)27(24,25)22-16-7-5-4-6-15(16)19(23)20-18-11-14(3)26-21-18/h4-11,22H,1-3H3,(H,20,21,23) | PDB
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM76195
(6-Oxo-6H-pyran-3-carboxylic acid N'-(2-bromo-1...)Show InChI InChI=1S/C11H11BrN2O4/c1-11(4-7(11)12)10(17)14-13-9(16)6-2-3-8(15)18-5-6/h2-3,5,7H,4H2,1H3,(H,13,16)(H,14,17) | PDB
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM96461
(3-methyl-1-(3-methylphenyl)-6-thiophen-2-yl-4-pyra...)Show SMILES Cc1nn(-c2cccc(C)c2)c2nc(cc(C(O)=O)c12)-c1cccs1 Show InChI InChI=1S/C19H15N3O2S/c1-11-5-3-6-13(9-11)22-18-17(12(2)21-22)14(19(23)24)10-15(20-18)16-7-4-8-25-16/h3-10H,1-2H3,(H,23,24) | PDB
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM95185
(2-[[6-[(2-carbethoxyphenyl)carbamoyl]-1,2,3,4-tetr...)Show SMILES CCOC(=O)c1ccccc1NC(=O)c1ccc2c(SCC(O)=O)c3CCCCc3nc2c1 Show InChI InChI=1S/C25H24N2O5S/c1-2-32-25(31)18-8-4-6-10-20(18)27-24(30)15-11-12-17-21(13-15)26-19-9-5-3-7-16(19)23(17)33-14-22(28)29/h4,6,8,10-13H,2-3,5,7,9,14H2,1H3,(H,27,30)(H,28,29) | PDB
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM65287
(MLS000664026 | N-[(2-{[5-(4-methoxyphenyl)-1H-pyra...)Show SMILES COc1ccc(cc1)-c1cc([nH]n1)C(=O)NNC(=S)NC(=O)c1c(C)onc1-c1ccccc1 Show InChI InChI=1S/C23H20N6O4S/c1-13-19(20(29-33-13)15-6-4-3-5-7-15)22(31)24-23(34)28-27-21(30)18-12-17(25-26-18)14-8-10-16(32-2)11-9-14/h3-12H,1-2H3,(H,25,26)(H,27,30)(H2,24,28,31,34) | PDB
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM96545
(2,4-dichloro-6-(3,5-dichloro-2-hydroxy-phenyl)sulf...)Show InChI InChI=1S/C12H6Cl4O3S/c13-5-1-7(15)11(17)9(3-5)20(19)10-4-6(14)2-8(16)12(10)18/h1-4,17-18H | PDB
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM96492
(2-[[5-cyano-6-(2-furanyl)-4-oxo-1H-pyrimidin-2-yl]...)Show SMILES CCc1ccc(NC(=O)C(C)Sc2nc(-c3ccco3)c(C#N)c(=O)[nH]2)cc1 Show InChI InChI=1S/C20H18N4O3S/c1-3-13-6-8-14(9-7-13)22-18(25)12(2)28-20-23-17(16-5-4-10-27-16)15(11-21)19(26)24-20/h4-10,12H,3H2,1-2H3,(H,22,25)(H,23,24,26) | PDB
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM96521
(MLS002252952 | N-(4-fluorophenyl)-2-[2-[(Z)-(4-ket...)Show SMILES Fc1ccc(NC(=O)COc2ccccc2C=C2SC(S)=NC2=O)cc1 |w:16.16,c:21| Show InChI InChI=1S/C18H13FN2O3S2/c19-12-5-7-13(8-6-12)20-16(22)10-24-14-4-2-1-3-11(14)9-15-17(23)21-18(25)26-15/h1-9H,10H2,(H,20,22)(H,21,23,25) | PDB
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM96474
(MLS001180600 | N-(4-{[(5-ethyl-1,3,4-thiadiazol-2-...)Show SMILES CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2)s1 Show InChI InChI=1S/C24H22N4O3S2/c1-2-21-26-27-24(32-21)28-33(30,31)20-15-13-19(14-16-20)25-23(29)22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,22H,2H2,1H3,(H,25,29)(H,27,28) | PDB
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM60618
((E)-4-[[4-(4-tert-butylphenyl)-3-carbethoxy-5-meth...)Show SMILES CCOC(=O)c1c(NC(=O)\C=C\C(O)=O)sc(C)c1-c1ccc(cc1)C(C)(C)C Show InChI InChI=1S/C22H25NO5S/c1-6-28-21(27)19-18(14-7-9-15(10-8-14)22(3,4)5)13(2)29-20(19)23-16(24)11-12-17(25)26/h7-12H,6H2,1-5H3,(H,23,24)(H,25,26)/b12-11+ | PDB
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| n/a | n/a | 1.76E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute Molecular Screening Center
Curated by PubChem BioAssay
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM96540
(MLS003118429 | N-(3-chlorobenzyl)sulfonyl-2-methyl...)Show SMILES CC1(CCN1C(=O)Cc1ccc(cc1)-c1ccccc1)C(=O)NS(=O)(=O)Cc1cccc(Cl)c1 Show InChI InChI=1S/C26H25ClN2O4S/c1-26(25(31)28-34(32,33)18-20-6-5-9-23(27)16-20)14-15-29(26)24(30)17-19-10-12-22(13-11-19)21-7-3-2-4-8-21/h2-13,16H,14-15,17-18H2,1H3,(H,28,31) | PDB
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The Scripps Research Institute Molecular Screening Center
Curated by PubChem BioAssay
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM76075
(2-(2,4-dimethylphenyl)-N-[4-(1,3-thiazol-2-ylsulfa...)Show SMILES Cc1ccc(c(C)c1)-c1cc(C(=O)Nc2ccc(cc2)S(=O)(=O)Nc2nccs2)c2ccccc2n1 Show InChI InChI=1S/C27H22N4O3S2/c1-17-7-12-21(18(2)15-17)25-16-23(22-5-3-4-6-24(22)30-25)26(32)29-19-8-10-20(11-9-19)36(33,34)31-27-28-13-14-35-27/h3-16H,1-2H3,(H,28,31)(H,29,32) | PDB
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The Scripps Research Institute Molecular Screening Center
Curated by PubChem BioAssay
| |
PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM54355
(2-[[oxo(thiophen-2-yl)methyl]amino]-4-(4-propan-2-...)Show SMILES CC(C)c1ccc(cc1)-c1csc(NC(=O)c2cccs2)c1C(O)=O Show InChI InChI=1S/C19H17NO3S2/c1-11(2)12-5-7-13(8-6-12)14-10-25-18(16(14)19(22)23)20-17(21)15-4-3-9-24-15/h3-11H,1-2H3,(H,20,21)(H,22,23) | PDB
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The Scripps Research Institute Molecular Screening Center
Curated by PubChem BioAssay
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM96470
(5-Methyl-3-phenyl-isoxazole-4-carboxylic acid {N&#...)Show SMILES Cc1onc(c1C(=O)NC(=S)NNC(=O)c1cc(n[nH]1)-c1ccc(F)cc1)-c1ccccc1 Show InChI InChI=1S/C22H17FN6O3S/c1-12-18(19(29-32-12)14-5-3-2-4-6-14)21(31)24-22(33)28-27-20(30)17-11-16(25-26-17)13-7-9-15(23)10-8-13/h2-11H,1H3,(H,25,26)(H,27,30)(H2,24,28,31,33) | PDB
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The Scripps Research Institute Molecular Screening Center
Curated by PubChem BioAssay
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM96546
(2-[[4-(4-methoxyphenyl)-5-(2-thienyl)-1,2,4-triazo...)Show SMILES COc1ccc(cc1)-n1c(SCC(=O)Nc2ccc(cc2)S(=O)(=O)Nc2nccs2)nnc1-c1cccs1 Show InChI InChI=1S/C24H20N6O4S4/c1-34-18-8-6-17(7-9-18)30-22(20-3-2-13-35-20)27-28-24(30)37-15-21(31)26-16-4-10-19(11-5-16)38(32,33)29-23-25-12-14-36-23/h2-14H,15H2,1H3,(H,25,29)(H,26,31) | PDB
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Curated by PubChem BioAssay
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM96503
(2-[[4-[2-(4-methoxyphenoxy)ethanoylamino]phenyl]ca...)Show SMILES COc1ccc(OCC(=O)Nc2ccc(cc2)C(=O)Nc2ccccc2C(O)=O)cc1 Show InChI InChI=1S/C23H20N2O6/c1-30-17-10-12-18(13-11-17)31-14-21(26)24-16-8-6-15(7-9-16)22(27)25-20-5-3-2-4-19(20)23(28)29/h2-13H,14H2,1H3,(H,24,26)(H,25,27)(H,28,29) | PDB
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The Scripps Research Institute Molecular Screening Center
Curated by PubChem BioAssay
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
Huntingtin
(Homo sapiens (Human)) | BDBM41228
(2,3,5,6-tetrakis(2-furanyl)pyrazine | 2,3,5,6-tetr...)Show SMILES c1coc(c1)-c1nc(-c2ccco2)c(nc1-c1ccco1)-c1ccco1 Show InChI InChI=1S/C20H12N2O4/c1-5-13(23-9-1)17-18(14-6-2-10-24-14)22-20(16-8-4-12-26-16)19(21-17)15-7-3-11-25-15/h1-12H | PDB
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The Scripps Research Institute Molecular Screening Center
Curated by PubChem BioAssay
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PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2N58K09 |
More data for this
Ligand-Target Pair | |
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