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Compile Data Set for Download or QSAR

Found 194 hits with Last Name = 'ponzi' and Initial = 's'   
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
Histone deacetylase 3


(Homo sapiens (Human))		BDBM50612449
PNG
(CHEMBL5271471)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(o1)-c1cc2ccccc2nc1OC |r|
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n/an/a 1.10n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50175036
PNG
(CHEMBL3809599)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C12CCN(CC1)CC2)c1ncc([nH]1)-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C18H11Cl2F3N2OS/c19-13-2-1-3-14(20)12(13)8-16-24-9-15(27-16)17(26)25-11-6-4-10(5-7-11)18(21,22)23/h1-7,9H,8H2,(H,25,26)
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n/an/a 1.40n/an/an/an/an/an/a



IRBM Science Park

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged HDAC1 expressed in insect cells preincubated for 10 mins followed by addition of FLUOR DE LYS as fluoresce...

ACS Med Chem Lett 7: 454-9 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00468
BindingDB Entry DOI: 10.7270/Q2S184FM
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50612447
PNG
(CHEMBL5285293)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc([nH]1)-c1ccc2ccccc2c1 |r|
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50612445
PNG
(CHEMBL5282110)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C12CCN(CC1)CC2)c1ncc(o1)-c1cc2ccccc2nc1OC |r|
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50612449
PNG
(CHEMBL5271471)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(o1)-c1cc2ccccc2nc1OC |r|
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50612450
PNG
(CHEMBL5279520)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(o1)-c1cc2ccccc2[nH]c1=O |r|
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))		BDBM50612449
PNG
(CHEMBL5271471)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(o1)-c1cc2ccccc2nc1OC |r|
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50612452
PNG
(CHEMBL5285418)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)Cn1ccnn1)c1ncc(o1)-c1cc2ccccc2nc1OC |r|
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))		BDBM50406432
PNG
(CHEMBL5288562)
Show SMILES CC(C)(O)CCS(=O)(=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C11H17NO5S2/c1-11(2,13)7-8-18(14,15)9-3-5-10(6-4-9)19(12,16)17/h3-6,13H,7-8H2,1-2H3,(H2,12,16,17)
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TBA

Assay Description
In vitro inhibition of human dihydrofolate reductase

Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50258549
PNG
((S)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-(1-(5-(...)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C34H38N4O3/c1-4-26(39)12-6-5-7-13-31(34-35-21-32(38-34)25-15-14-23-10-8-9-11-24(23)18-25)37-33(40)20-28-22(2)36-30-17-16-27(41-3)19-29(28)30/h8-11,14-19,21,31,36H,4-7,12-13,20H2,1-3H3,(H,35,38)(H,37,40)/t31-/m0/s1
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50612453
PNG
(CHEMBL5285433)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CNC(=O)C1)c1ncc(o1)-c1cc2ccccc2nc1OC |r|
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TBA



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More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))		BDBM50608555
PNG
(CHEMBL5269165)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C(C)(C)N(C)C)c1ncc(o1)-c1cc2ccccc2nc1OC |r|
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))		BDBM50612445
PNG
(CHEMBL5282110)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C12CCN(CC1)CC2)c1ncc(o1)-c1cc2ccccc2nc1OC |r|
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))		BDBM50612445
PNG
(CHEMBL5282110)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C12CCN(CC1)CC2)c1ncc(o1)-c1cc2ccccc2nc1OC |r|
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))		BDBM50608555
PNG
(CHEMBL5269165)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C(C)(C)N(C)C)c1ncc(o1)-c1cc2ccccc2nc1OC |r|
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50608555
PNG
(CHEMBL5269165)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C(C)(C)N(C)C)c1ncc(o1)-c1cc2ccccc2nc1OC |r|
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))		BDBM50406430
PNG
(CHEMBL5274747)
Show SMILES NS(=O)(=O)c1ccc(SCCCO)s1
Show InChI InChI=1S/C7H11NO3S3/c8-14(10,11)7-3-2-6(13-7)12-5-1-4-9/h2-3,9H,1,4-5H2,(H2,8,10,11)
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n/an/a 4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of dihydrofolate reductase in Candida albicans (in vitro).

Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))		BDBM50406429
PNG
(CHEMBL5276842)
Show SMILES CC(=O)OCCS(=O)(=O)c1ccc(s1)S(N)(=O)=O
Show InChI InChI=1S/C8H11NO6S3/c1-6(10)15-4-5-17(11,12)7-2-3-8(16-7)18(9,13)14/h2-3H,4-5H2,1H3,(H2,9,13,14)
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TBA

Assay Description
In vitro inhibition of human dihydrofolate reductase

Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))		BDBM50406431
PNG
(CHEMBL5278011)
Show SMILES NS(=O)(=O)c1ccc(c(F)c1)S(=O)(=O)CCO
Show InChI InChI=1S/C8H10FNO5S2/c9-7-5-6(17(10,14)15)1-2-8(7)16(12,13)4-3-11/h1-2,5,11H,3-4H2,(H2,10,14,15)
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n/an/a 6n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of dihydrofolate reductase in Candida albicans (in vitro).

Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50612451
PNG
(CHEMBL5273223)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(o1)-c1ccc2ccccc2c1 |r|
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n/an/a 12n/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50612448
PNG
(CHEMBL5268361)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1(F)CN(C)C1)c1ncc(o1)-c1cc2ccccc2nc1OC |r|
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50612444
PNG
(CHEMBL5285266)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(o1)-c1ccc2ccccc2c1 |r|
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))		BDBM50175039
PNG
(CHEMBL3808639)
Show SMILES CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc([nH]1)-c1cc2ccccc2nc1OC |r|
Show InChI InChI=1S/C17H13Cl2N3O2S/c1-24-15-6-5-10(8-20-15)21-17(23)14-9-25-16(22-14)7-11-12(18)3-2-4-13(11)19/h2-6,8-9H,7H2,1H3,(H,21,23)
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))		BDBM50612443
PNG
(CHEMBL5283156)
Show SMILES CNC(=O)CCCCC[C@H](NC(=O)CCc1c[nH]c2ccccc12)c1ncc([nH]1)-c1ccc(CN(C)C)cc1 |r|
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TBA



Citation and Details
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50162108
PNG
(3-CYCLOHEXYL-1-(2-MORPHOLIN-4-YL-2-OXOETHYL)-2-PHE...)
Show SMILES OC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)n(CC(=O)N3CCOCC3)c2c1
Show InChI InChI=1S/C27H30N2O4/c30-24(28-13-15-33-16-14-28)18-29-23-17-21(27(31)32)11-12-22(23)25(19-7-3-1-4-8-19)26(29)20-9-5-2-6-10-20/h2,5-6,9-12,17,19H,1,3-4,7-8,13-16,18H2,(H,31,32)
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n/an/a 26n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of HCV BK NS5B deltaC55 RNA dependent RNA polymerase

Bioorg Med Chem Lett 16: 4026-30 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.012
BindingDB Entry DOI: 10.7270/Q2416WP6
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))		BDBM50612441
PNG
(CHEMBL5268555)
Show SMILES CNC(=O)CCCCC[C@H](NC(=O)Cn1ccc2cc(ccc12)C#N)c1ncc([nH]1)-c1ccc(CN(C)C)cc1 |r|
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n/an/a 26n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50612446
PNG
(CHEMBL5270878)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C(=O)N1CCOCC1)c1ncc(o1)-c1cc2ccccc2nc1OC |r|
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n/an/a 31n/an/an/an/an/an/a


TBA



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Ligand-Target Pair
Sterol 14-alpha demethylase


(Trypanosoma cruzi)		BDBM50545214
PNG
(CHEMBL4633298)
Show SMILES CCC(=O)CCCCCC(Oc1ccc2ccccc2c1)c1ncc(Cc2ccncc2)[nH]1
Show InChI InChI=1S/C28H31N3O2/c1-2-25(32)10-4-3-5-11-27(33-26-13-12-22-8-6-7-9-23(22)19-26)28-30-20-24(31-28)18-21-14-16-29-17-15-21/h6-9,12-17,19-20,27H,2-5,10-11,18H2,1H3,(H,30,31)
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n/an/a 41n/an/an/an/an/an/a



IRBM Spa

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi CYP51

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127052
BindingDB Entry DOI: 10.7270/Q2C82DW5
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))		BDBM50612440
PNG
(CHEMBL5276254)
Show SMILES CNC(=O)CCCCC[C@H](NC(=O)CCc1c[nH]c2ccccc12)c1ncc([nH]1)-c1ccc(cc1)-n1cccn1 |r|
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))		BDBM50406376
PNG
(CHEMBL5289332)
Show SMILES NCCCC[C@H](OP(O)(=O)CCCCc1ccccc1)C(=O)N1C[C@@H](F)C[C@H]1C(O)=O
Show InChI InChI=1S/C21H32FN2O6P/c22-17-14-18(21(26)27)24(15-17)20(25)19(11-4-6-12-23)30-31(28,29)13-7-5-10-16-8-2-1-3-9-16/h1-3,8-9,17-19H,4-7,10-15,23H2,(H,26,27)(H,28,29)/t17-,18-,19-/m0/s1
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n/an/a 47n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of dihydrofolate reductase in Candida albicans (in vitro).

Citation and Details
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50162094
PNG
(3-Cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid ...)
Show SMILES OC(=O)c1ccc2c(C3CCCCC3)c([nH]c2c1)-c1ccccc1
Show InChI InChI=1S/C21H21NO2/c23-21(24)16-11-12-17-18(13-16)22-20(15-9-5-2-6-10-15)19(17)14-7-3-1-4-8-14/h2,5-6,9-14,22H,1,3-4,7-8H2,(H,23,24)
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n/an/a 48n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of HCV BK NS5B deltaC55 RNA dependent RNA polymerase

Bioorg Med Chem Lett 16: 4026-30 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.012
BindingDB Entry DOI: 10.7270/Q2416WP6
More data for this
Ligand-Target Pair
Sterol 14-alpha demethylase


(Trypanosoma cruzi)		BDBM50545214
PNG
(CHEMBL4633298)
Show SMILES CCC(=O)CCCCCC(Oc1ccc2ccccc2c1)c1ncc(Cc2ccncc2)[nH]1
Show InChI InChI=1S/C28H31N3O2/c1-2-25(32)10-4-3-5-11-27(33-26-13-12-22-8-6-7-9-23(22)19-26)28-30-20-24(31-28)18-21-14-16-29-17-15-21/h6-9,12-17,19-20,27H,2-5,10-11,18H2,1H3,(H,30,31)
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n/an/a 52n/an/an/an/an/an/a



IRBM Spa

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi CYP51

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127052
BindingDB Entry DOI: 10.7270/Q2C82DW5
More data for this
Ligand-Target Pair
Sterol 14-alpha demethylase


(Trypanosoma cruzi)		BDBM50545214
PNG
(CHEMBL4633298)
Show SMILES CCC(=O)CCCCCC(Oc1ccc2ccccc2c1)c1ncc(Cc2ccncc2)[nH]1
Show InChI InChI=1S/C28H31N3O2/c1-2-25(32)10-4-3-5-11-27(33-26-13-12-22-8-6-7-9-23(22)19-26)28-30-20-24(31-28)18-21-14-16-29-17-15-21/h6-9,12-17,19-20,27H,2-5,10-11,18H2,1H3,(H,30,31)
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n/an/a 52n/an/an/an/an/an/a



IRBM Spa

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi CYP51

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127052
BindingDB Entry DOI: 10.7270/Q2C82DW5
More data for this
Ligand-Target Pair
Sterol 14-alpha demethylase


(Trypanosoma cruzi)		BDBM50545219
PNG
(CHEMBL4646274)
Show SMILES CCC(=O)CCCCCC(OCc1ccncc1)c1ncc(o1)-c1ccc2ccccc2c1
Show InChI InChI=1S/C28H30N2O3/c1-2-25(31)10-4-3-5-11-26(32-20-21-14-16-29-17-15-21)28-30-19-27(33-28)24-13-12-22-8-6-7-9-23(22)18-24/h6-9,12-19,26H,2-5,10-11,20H2,1H3
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n/an/a 53n/an/an/an/an/an/a



IRBM Spa

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi CYP51

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127052
BindingDB Entry DOI: 10.7270/Q2C82DW5
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50187149
PNG
(6-cyclohexyl-4-(2-(dimethylamino)-2-oxoethyl)-5-ph...)
Show SMILES CN(C)C(=O)Cn1c(c(C2CCCCC2)c2sc(cc12)C(O)=O)-c1ccccc1
Show InChI InChI=1S/C23H26N2O3S/c1-24(2)19(26)14-25-17-13-18(23(27)28)29-22(17)20(15-9-5-3-6-10-15)21(25)16-11-7-4-8-12-16/h4,7-8,11-13,15H,3,5-6,9-10,14H2,1-2H3,(H,27,28)
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n/an/a 58n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of HCV BK NS5B deltaC55 RNA dependent RNA polymerase

Bioorg Med Chem Lett 16: 4026-30 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.012
BindingDB Entry DOI: 10.7270/Q2416WP6
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50162102
PNG
(3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-phenyl-1H...)
Show SMILES CN(C)C(=O)Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccccc1
Show InChI InChI=1S/C25H28N2O3/c1-26(2)22(28)16-27-21-15-19(25(29)30)13-14-20(21)23(17-9-5-3-6-10-17)24(27)18-11-7-4-8-12-18/h4,7-8,11-15,17H,3,5-6,9-10,16H2,1-2H3,(H,29,30)
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n/an/a 59n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of HCV BK NS5B deltaC55 RNA dependent RNA polymerase

Bioorg Med Chem Lett 16: 4026-30 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.012
BindingDB Entry DOI: 10.7270/Q2416WP6
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))		BDBM50406428
PNG
(CHEMBL5289545)
Show SMILES NS(=O)(=O)c1ccc(cc1)S(=O)(=O)CCCCO
Show InChI InChI=1S/C10H15NO5S2/c11-18(15,16)10-5-3-9(4-6-10)17(13,14)8-2-1-7-12/h3-6,12H,1-2,7-8H2,(H2,11,15,16)
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n/an/a 64n/an/an/an/an/an/a


TBA

Assay Description
In vitro inhibition of human dihydrofolate reductase

Citation and Details
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50187141
PNG
(6-cyclohexyl-5-phenyl-4H-thieno[3,2-b]pyrrole-2-ca...)
Show SMILES OC(=O)c1cc2[nH]c(c(C3CCCCC3)c2s1)-c1ccccc1
Show InChI InChI=1S/C19H19NO2S/c21-19(22)15-11-14-18(23-15)16(12-7-3-1-4-8-12)17(20-14)13-9-5-2-6-10-13/h2,5-6,9-12,20H,1,3-4,7-8H2,(H,21,22)
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n/an/a 66n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of HCV BK NS5B deltaC55 RNA dependent RNA polymerase

Bioorg Med Chem Lett 16: 4026-30 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.012
BindingDB Entry DOI: 10.7270/Q2416WP6
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))		BDBM38019
PNG
(US10093646, Compound 1 | US10301278, Example 00003...)
Show SMILES CC1(N)CCN(CC1)c1cnc(c(N)n1)-c1cccc(Cl)c1Cl
Show InChI InChI=1S/C24H34N4O2/c1-18-8-7-9-19-16-20(23(29)26-22(18)19)17-28(15-14-27-12-5-6-13-27)24(30)25-21-10-3-2-4-11-21/h7-9,16,21H,2-6,10-15,17H2,1H3,(H,25,30)(H,26,29)
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n/an/a 71n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of dihydrofolate reductase in Candida albicans (in vitro).

Citation and Details
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))		BDBM50406374
PNG
(CHEMBL5266583)
Show SMILES NCCCC[C@H](OP(O)(=O)CCCCc1ccccc1)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(O)=O
Show InChI InChI=1S/C25H39N2O6P/c26-16-8-6-15-23(33-34(31,32)17-9-7-12-19-10-2-1-3-11-19)24(28)27-21-14-5-4-13-20(21)18-22(27)25(29)30/h1-3,10-11,20-23H,4-9,12-18,26H2,(H,29,30)(H,31,32)/t20-,21-,22-,23-/m0/s1
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n/an/a 74n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of dihydrofolate reductase in Candida albicans (in vitro).

Citation and Details
More data for this
Ligand-Target Pair
Sterol 14-alpha demethylase


(Trypanosoma cruzi)		BDBM50545216
PNG
(CHEMBL4638031)
Show SMILES CC(OCc1ccncc1)c1ncc([nH]1)-c1ccc2ccccc2c1
Show InChI InChI=1S/C21H19N3O/c1-15(25-14-16-8-10-22-11-9-16)21-23-13-20(24-21)19-7-6-17-4-2-3-5-18(17)12-19/h2-13,15H,14H2,1H3,(H,23,24)
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n/an/a 77n/an/an/an/an/an/a



IRBM Spa

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi CYP51

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127052
BindingDB Entry DOI: 10.7270/Q2C82DW5
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50187135
PNG
(1-cyclohexyl-2-phenylindolizine-6-carboxylic acid ...)
Show SMILES OC(=O)c1ccc2c(C3CCCCC3)c(cn2c1)-c1ccccc1
Show InChI InChI=1S/C21H21NO2/c23-21(24)17-11-12-19-20(16-9-5-2-6-10-16)18(14-22(19)13-17)15-7-3-1-4-8-15/h1,3-4,7-8,11-14,16H,2,5-6,9-10H2,(H,23,24)
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n/an/a 94n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of HCV BK NS5B deltaC55 RNA dependent RNA polymerase

Bioorg Med Chem Lett 16: 4026-30 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.012
BindingDB Entry DOI: 10.7270/Q2416WP6
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50187140
PNG
(4-cyclohexyl-5-phenyl-6H-thieno[2,3-b]pyrrole-2-ca...)
Show SMILES OC(=O)c1cc2c(C3CCCCC3)c([nH]c2s1)-c1ccccc1
Show InChI InChI=1S/C19H19NO2S/c21-19(22)15-11-14-16(12-7-3-1-4-8-12)17(20-18(14)23-15)13-9-5-2-6-10-13/h2,5-6,9-12,20H,1,3-4,7-8H2,(H,21,22)
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n/an/a 120n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of HCV BK NS5B deltaC55 RNA dependent RNA polymerase

Bioorg Med Chem Lett 16: 4026-30 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.012
BindingDB Entry DOI: 10.7270/Q2416WP6
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))		BDBM392347
PNG
(US10301278, Example 30)
Show SMILES CC1(N)CCN(CC1)c1cnc(Sc2cccnc2C(F)(F)F)c(N)n1
Show InChI InChI=1S/C16H19F3N6S/c1-15(21)4-7-25(8-5-15)11-9-23-14(13(20)24-11)26-10-3-2-6-22-12(10)16(17,18)19/h2-3,6,9H,4-5,7-8,21H2,1H3,(H2,20,24)
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n/an/a 142n/an/an/an/an/an/a


TBA

Assay Description
In vitro inhibition of human dihydrofolate reductase

Citation and Details
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50187139
PNG
(3-cyclohexyl-2-phenyl-1H-pyrrolo[2,3-b]pyridine-6-...)
Show SMILES OC(=O)c1ccc2c(C3CCCCC3)c([nH]c2n1)-c1ccccc1
Show InChI InChI=1S/C20H20N2O2/c23-20(24)16-12-11-15-17(13-7-3-1-4-8-13)18(22-19(15)21-16)14-9-5-2-6-10-14/h2,5-6,9-13H,1,3-4,7-8H2,(H,21,22)(H,23,24)
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n/an/a 150n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of HCV BK NS5B deltaC55 RNA dependent RNA polymerase

Bioorg Med Chem Lett 16: 4026-30 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.012
BindingDB Entry DOI: 10.7270/Q2416WP6
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))		BDBM50612442
PNG
(CHEMBL5271865)
Show SMILES CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc([nH]1)-c1ccc(CN(C)C)cc1 |r|
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n/an/a 162n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50612449
PNG
(CHEMBL5271471)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(o1)-c1cc2ccccc2nc1OC |r|
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n/an/a 177n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50612445
PNG
(CHEMBL5282110)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C12CCN(CC1)CC2)c1ncc(o1)-c1cc2ccccc2nc1OC |r|
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n/an/a 190n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50175039
PNG
(CHEMBL3808639)
Show SMILES CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc([nH]1)-c1cc2ccccc2nc1OC |r|
Show InChI InChI=1S/C17H13Cl2N3O2S/c1-24-15-6-5-10(8-20-15)21-17(23)14-9-25-16(22-14)7-11-12(18)3-2-4-13(11)19/h2-6,8-9H,7H2,1H3,(H,21,23)
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n/an/a 198n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50175039
PNG
(CHEMBL3808639)
Show SMILES CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc([nH]1)-c1cc2ccccc2nc1OC |r|
Show InChI InChI=1S/C17H13Cl2N3O2S/c1-24-15-6-5-10(8-20-15)21-17(23)14-9-25-16(22-14)7-11-12(18)3-2-4-13(11)19/h2-6,8-9H,7H2,1H3,(H,21,23)
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n/an/a 200n/an/an/an/an/an/a



IRBM Science Park

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged HDAC1 expressed in insect cells preincubated for 10 mins followed by addition of FLUOR DE LYS as fluoresce...

ACS Med Chem Lett 7: 454-9 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00468
BindingDB Entry DOI: 10.7270/Q2S184FM
More data for this
Ligand-Target Pair
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