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16 similar compounds to monomer 50232108

Compile data set for download or QSAR
Wt: 350.4
BDBM50059033
Purchase
Wt: 425.5
BDBM50020872
Wt: 395.4
BDBM50232106
Wt: 447.8
BDBM50232107
Wt: 379.2
BDBM50232110
Wt: 475.5
BDBM50232095
Wt: 475.5
BDBM50232096
Wt: 461.5
BDBM50232097
Wt: 538.5
BDBM50232101
Wt: 538.5
BDBM50232102
Wt: 552.6
BDBM50232103
Wt: 447.5
BDBM50232099
Wt: 461.5
BDBM50232104
Wt: 316.3
BDBM50232105
Wt: 447.5
BDBM50232098
Displayed 1 to 15 (of 16 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 34 hits for monomerid = 50059033,50020872,50232106,50232107,50232110,50232095,50232096,50232097,50232101,50232102,50232103,50232099,50232104,50232105,50232098   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50232102
PNG
(CHEMBL4080177)
Show SMILES OC(=O)c1ccc(CN2C(=O)\C(S\C2=N/c2ccc(F)cc2)=C\c2ccc(OCc3ccccc3)cc2)cc1
Show InChI InChI=1S/C31H23FN2O4S/c32-25-12-14-26(15-13-25)33-31-34(19-22-6-10-24(11-7-22)30(36)37)29(35)28(39-31)18-21-8-16-27(17-9-21)38-20-23-4-2-1-3-5-23/h1-18H,19-20H2,(H,36,37)/b28-18-,33-31-
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1.40E+3n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Competitive inhibition of full length recombinant human PTP1B assessed as enzyme-inhibitor complex using pNPP as substrate by double reciprocal plot ...


Eur J Med Chem 127: 840-858 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.063
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50232101
PNG
(CHEMBL4098207)
Show SMILES OC(=O)c1ccc(CN2C(=O)\C(S\C2=N/c2ccc(F)cc2)=C\c2cccc(OCc3ccccc3)c2)cc1
Show InChI InChI=1S/C31H23FN2O4S/c32-25-13-15-26(16-14-25)33-31-34(19-21-9-11-24(12-10-21)30(36)37)29(35)28(39-31)18-23-7-4-8-27(17-23)38-20-22-5-2-1-3-6-22/h1-18H,19-20H2,(H,36,37)/b28-18-,33-31-
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1.50E+3n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Mixed non-competitive inhibition of full length recombinant human PTP1B assessed as enzyme-substrate-inhibitor complex using pNPP as substrate by dou...


Eur J Med Chem 127: 840-858 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.063
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50232103
PNG
(CHEMBL4089378)
Show SMILES OC(=O)c1ccc(CN2C(=O)\C(S\C2=N/c2ccc(F)cc2)=C\c2cccc(OCCc3ccccc3)c2)cc1
Show InChI InChI=1S/C32H25FN2O4S/c33-26-13-15-27(16-14-26)34-32-35(21-23-9-11-25(12-10-23)31(37)38)30(36)29(40-32)20-24-7-4-8-28(19-24)39-18-17-22-5-2-1-3-6-22/h1-16,19-20H,17-18,21H2,(H,37,38)/b29-20-,34-32-
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2.30E+3n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Mixed non-competitive inhibition of full length recombinant human PTP1B assessed as enzyme-substrate-inhibitor complex using pNPP as substrate by dou...


Eur J Med Chem 127: 840-858 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.063
More data for this
Ligand-Target Pair
Phosphodiesterase 1


(Homo sapiens (Human))
BDBM50059033
PNG
((11aS,11bS)-11a-Ethyl-2,3,4,5,11a,11b-hexahydro-1H...)
Show SMILES CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c([C@H]23)n1c1ccccc41
Show InChI InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t20-,22+/m1/s1
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1.40E+4n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human phosphodiesterase 1


J Med Chem 48: 3449-62 (2005)


Article DOI: 10.1021/jm040217u
BindingDB Entry DOI: 10.7270/Q21G0N2H
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50020872
PNG
(CHEMBL3287010 | US9216962, CFH426-S)
Show SMILES CC(C)[C@H](NC(=O)c1csc(n1)-c1csc(C)n1)C(=O)OC\C=C\CCS
Show InChI InChI=1S/C18H23N3O3S3/c1-11(2)15(18(23)24-7-5-4-6-8-25)21-16(22)13-9-27-17(20-13)14-10-26-12(3)19-14/h4-5,9-11,15,25H,6-8H2,1-3H3,(H,21,22)/b5-4+/t15-/m0/s1
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US Patent
n/an/a 4.32E+3n/an/an/an/an/an/a



Shanghai Puyi Chemical Co., Ltd.

US Patent


Assay Description
Enzyme activity of HDAC1,3 is determined using the substrate Ac-Lys-Tyr-Lys(Ac)-AMC while the enzyme activity of HDAC6 is assayed using the substrate...


US Patent US9216962 (2015)


BindingDB Entry DOI: 10.7270/Q2QJ7G3F
More data for this
Ligand-Target Pair
Heart phosphodiesterase


(Bos taurus)
BDBM50059033
PNG
((11aS,11bS)-11a-Ethyl-2,3,4,5,11a,11b-hexahydro-1H...)
Show SMILES CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c([C@H]23)n1c1ccccc41
Show InChI InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t20-,22+/m1/s1
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n/an/a>3.00E+5n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against phosphodiesterase 3 (PDE3) purified from bovine heart


J Med Chem 40: 2196-210 (1997)


Article DOI: 10.1021/jm9608467
BindingDB Entry DOI: 10.7270/Q2G44PFZ
More data for this
Ligand-Target Pair
Phosphodiesterase 5A


(Bos taurus)
BDBM50059033
PNG
((11aS,11bS)-11a-Ethyl-2,3,4,5,11a,11b-hexahydro-1H...)
Show SMILES CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c([C@H]23)n1c1ccccc41
Show InChI InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t20-,22+/m1/s1
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n/an/a>3.00E+5n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung


J Med Chem 40: 2196-210 (1997)


Article DOI: 10.1021/jm9608467
BindingDB Entry DOI: 10.7270/Q2G44PFZ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50020872
PNG
(CHEMBL3287010 | US9216962, CFH426-S)
Show SMILES CC(C)[C@H](NC(=O)c1csc(n1)-c1csc(C)n1)C(=O)OC\C=C\CCS
Show InChI InChI=1S/C18H23N3O3S3/c1-11(2)15(18(23)24-7-5-4-6-8-25)21-16(22)13-9-27-17(20-13)14-10-26-12(3)19-14/h4-5,9-11,15,25H,6-8H2,1-3H3,(H,21,22)/b5-4+/t15-/m0/s1
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n/an/a 120n/an/an/an/an/an/a



Chinese National Center for Drug Screening

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC1 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay


ACS Med Chem Lett 5: 628-33 (2014)


Article DOI: 10.1021/ml400470s
BindingDB Entry DOI: 10.7270/Q2V40WRC
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50020872
PNG
(CHEMBL3287010 | US9216962, CFH426-S)
Show SMILES CC(C)[C@H](NC(=O)c1csc(n1)-c1csc(C)n1)C(=O)OC\C=C\CCS
Show InChI InChI=1S/C18H23N3O3S3/c1-11(2)15(18(23)24-7-5-4-6-8-25)21-16(22)13-9-27-17(20-13)14-10-26-12(3)19-14/h4-5,9-11,15,25H,6-8H2,1-3H3,(H,21,22)/b5-4+/t15-/m0/s1
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n/an/a 110n/an/an/an/an/an/a



Chinese National Center for Drug Screening

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC3 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay


ACS Med Chem Lett 5: 628-33 (2014)


Article DOI: 10.1021/ml400470s
BindingDB Entry DOI: 10.7270/Q2V40WRC
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50020872
PNG
(CHEMBL3287010 | US9216962, CFH426-S)
Show SMILES CC(C)[C@H](NC(=O)c1csc(n1)-c1csc(C)n1)C(=O)OC\C=C\CCS
Show InChI InChI=1S/C18H23N3O3S3/c1-11(2)15(18(23)24-7-5-4-6-8-25)21-16(22)13-9-27-17(20-13)14-10-26-12(3)19-14/h4-5,9-11,15,25H,6-8H2,1-3H3,(H,21,22)/b5-4+/t15-/m0/s1
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n/an/a 4.32E+3n/an/an/an/an/an/a



Chinese National Center for Drug Screening

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC6 using Boc-Lys(epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay


ACS Med Chem Lett 5: 628-33 (2014)


Article DOI: 10.1021/ml400470s
BindingDB Entry DOI: 10.7270/Q2V40WRC
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50232095
PNG
(CHEMBL4081501)
Show SMILES OC(=O)c1ccc(CN2C(=S)S\C(=C/c3cccc(OCCc4ccccc4)c3)C2=O)cc1
Show InChI InChI=1S/C26H21NO4S2/c28-24-23(33-26(32)27(24)17-19-9-11-21(12-10-19)25(29)30)16-20-7-4-8-22(15-20)31-14-13-18-5-2-1-3-6-18/h1-12,15-16H,13-14,17H2,(H,29,30)/b23-16-
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n/an/a 1.90E+3n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human PTP1B using pNPP as substrate by spectrophotometric method


Eur J Med Chem 127: 840-858 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.063
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50232096
PNG
(CHEMBL4099520)
Show SMILES OC(=O)c1ccc(CN2C(=S)S\C(=C/c3ccc(OCCc4ccccc4)cc3)C2=O)cc1
Show InChI InChI=1S/C26H21NO4S2/c28-24-23(33-26(32)27(24)17-20-6-10-21(11-7-20)25(29)30)16-19-8-12-22(13-9-19)31-15-14-18-4-2-1-3-5-18/h1-13,16H,14-15,17H2,(H,29,30)/b23-16-
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n/an/a 3.50E+3n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human PTP1B using pNPP as substrate by spectrophotometric method


Eur J Med Chem 127: 840-858 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.063
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50232097
PNG
(CHEMBL4091784)
Show SMILES OC(=O)c1ccc(CN2C(=S)S\C(=C/c3ccc(OCc4ccccc4)cc3)C2=O)cc1
Show InChI InChI=1S/C25H19NO4S2/c27-23-22(32-25(31)26(23)15-18-6-10-20(11-7-18)24(28)29)14-17-8-12-21(13-9-17)30-16-19-4-2-1-3-5-19/h1-14H,15-16H2,(H,28,29)/b22-14-
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n/an/a 5.00E+3n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human PTP1B using pNPP as substrate by spectrophotometric method


Eur J Med Chem 127: 840-858 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.063
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50232098
PNG
(CHEMBL4097088)
Show SMILES OC(=O)c1ccc(CN2C(=S)S\C(=C/c3cccc(Oc4ccccc4)c3)C2=O)cc1
Show InChI InChI=1S/C24H17NO4S2/c26-22-21(14-17-5-4-8-20(13-17)29-19-6-2-1-3-7-19)31-24(30)25(22)15-16-9-11-18(12-10-16)23(27)28/h1-14H,15H2,(H,27,28)/b21-14-
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n/an/a 7.10E+3n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human PTP1B using pNPP as substrate by spectrophotometric method


Eur J Med Chem 127: 840-858 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.063
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50232099
PNG
(CHEMBL4069888)
Show SMILES OC(=O)c1ccc(CN2C(=S)S\C(=C/c3ccc(Oc4ccccc4)cc3)C2=O)cc1
Show InChI InChI=1S/C24H17NO4S2/c26-22-21(14-16-8-12-20(13-9-16)29-19-4-2-1-3-5-19)31-24(30)25(22)15-17-6-10-18(11-7-17)23(27)28/h1-14H,15H2,(H,27,28)/b21-14-
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n/an/a 1.06E+4n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human PTP1B using pNPP as substrate by spectrophotometric method


Eur J Med Chem 127: 840-858 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.063
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50232101
PNG
(CHEMBL4098207)
Show SMILES OC(=O)c1ccc(CN2C(=O)\C(S\C2=N/c2ccc(F)cc2)=C\c2cccc(OCc3ccccc3)c2)cc1
Show InChI InChI=1S/C31H23FN2O4S/c32-25-13-15-26(16-14-25)33-31-34(19-21-9-11-24(12-10-21)30(36)37)29(35)28(39-31)18-23-7-4-8-27(17-23)38-20-22-5-2-1-3-6-22/h1-18H,19-20H2,(H,36,37)/b28-18-,33-31-
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n/an/a 4.20E+3n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human PTP1B using pNPP as substrate by spectrophotometric method


Eur J Med Chem 127: 840-858 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.063
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50232102
PNG
(CHEMBL4080177)
Show SMILES OC(=O)c1ccc(CN2C(=O)\C(S\C2=N/c2ccc(F)cc2)=C\c2ccc(OCc3ccccc3)cc2)cc1
Show InChI InChI=1S/C31H23FN2O4S/c32-25-12-14-26(15-13-25)33-31-34(19-22-6-10-24(11-7-22)30(36)37)29(35)28(39-31)18-21-8-16-27(17-9-21)38-20-23-4-2-1-3-5-23/h1-18H,19-20H2,(H,36,37)/b28-18-,33-31-
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n/an/a 1.90E+3n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human PTP1B using pNPP as substrate by spectrophotometric method


Eur J Med Chem 127: 840-858 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.063
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50232104
PNG
(CHEMBL4070916)
Show SMILES OC(=O)c1ccc(CN2C(=S)S\C(=C/c3cccc(OCc4ccccc4)c3)C2=O)cc1
Show InChI InChI=1S/C25H19NO4S2/c27-23-22(32-25(31)26(23)15-17-9-11-20(12-10-17)24(28)29)14-19-7-4-8-21(13-19)30-16-18-5-2-1-3-6-18/h1-14H,15-16H2,(H,28,29)/b22-14-
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n/an/a 5.70E+3n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human PTP1B using pNPP as substrate by spectrophotometric method


Eur J Med Chem 127: 840-858 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.063
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50232103
PNG
(CHEMBL4089378)
Show SMILES OC(=O)c1ccc(CN2C(=O)\C(S\C2=N/c2ccc(F)cc2)=C\c2cccc(OCCc3ccccc3)c2)cc1
Show InChI InChI=1S/C32H25FN2O4S/c33-26-13-15-27(16-14-26)34-32-35(21-23-9-11-25(12-10-23)31(37)38)30(36)29(40-32)20-24-7-4-8-28(19-24)39-18-17-22-5-2-1-3-6-22/h1-16,19-20H,17-18,21H2,(H,37,38)/b29-20-,34-32-
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n/an/a 1.45E+4n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human PTP1B using pNPP as substrate by spectrophotometric method


Eur J Med Chem 127: 840-858 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.063
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 2


(Homo sapiens (Human))
BDBM50232105
PNG
(CHEMBL4084832)
Show SMILES Oc1cccc(c1)C(=O)c1ccc(s1)-c1ccc(F)cc1F
Show InChI InChI=1S/C17H10F2O2S/c18-11-4-5-13(14(19)9-11)15-6-7-16(22-15)17(21)10-2-1-3-12(20)8-10/h1-9,20H
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n/an/a 140n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental microsomal 17beta-HSD2 using [2,4,6,7-3H]-E2 as substrate after 20 mins in presence of NAD+ by RP-HPLC method


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1


(Homo sapiens (Human))
BDBM50232110
PNG
(CHEMBL4089862)
Show SMILES COc1c(Cl)cc(cc1Cl)-c1ccc(s1)C(=O)c1cccc(O)c1
Show InChI InChI=1S/C18H12Cl2O3S/c1-23-18-13(19)8-11(9-14(18)20)15-5-6-16(24-15)17(22)10-3-2-4-12(21)7-10/h2-9,21H,1H3
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n/an/a 6n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence ...


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 2


(Homo sapiens (Human))
BDBM50232107
PNG
(CHEMBL4077041)
Show SMILES Oc1ccc(F)c(C(=O)c2ccc(s2)-c2cc(Cl)c(O)c(Cn3ccnn3)c2)c1F
Show InChI InChI=1S/C20H12ClF2N3O3S/c21-12-8-10(7-11(19(12)28)9-26-6-5-24-25-26)15-3-4-16(30-15)20(29)17-13(22)1-2-14(27)18(17)23/h1-8,27-28H,9H2
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n/an/a 26n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental microsomal 17beta-HSD2 using [2,4,6,7-3H]-E2 as substrate after 20 mins in presence of NAD+ by RP-HPLC method


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1


(Homo sapiens (Human))
BDBM50232105
PNG
(CHEMBL4084832)
Show SMILES Oc1cccc(c1)C(=O)c1ccc(s1)-c1ccc(F)cc1F
Show InChI InChI=1S/C17H10F2O2S/c18-11-4-5-13(14(19)9-11)15-6-7-16(22-15)17(21)10-2-1-3-12(20)8-10/h1-9,20H
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n/an/a 105n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence ...


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1


(Homo sapiens (Human))
BDBM50232106
PNG
(CHEMBL4094112)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1ccc(s1)C(=O)c1c(F)ccc(O)c1F
Show InChI InChI=1S/C17H11F2NO4S2/c18-11-5-6-12(21)16(19)15(11)17(22)14-8-7-13(25-14)9-1-3-10(4-2-9)26(20,23)24/h1-8,21H,(H2,20,23,24)
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n/an/a 150n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence ...


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 2


(Homo sapiens (Human))
BDBM50232110
PNG
(CHEMBL4089862)
Show SMILES COc1c(Cl)cc(cc1Cl)-c1ccc(s1)C(=O)c1cccc(O)c1
Show InChI InChI=1S/C18H12Cl2O3S/c1-23-18-13(19)8-11(9-14(18)20)15-5-6-16(24-15)17(22)10-3-2-4-12(21)7-10/h2-9,21H,1H3
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n/an/a 250n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental microsomal 17beta-HSD2 using [2,4,6,7-3H]-E2 as substrate after 20 mins in presence of NAD+ by RP-HPLC method


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 2


(Homo sapiens (Human))
BDBM50232106
PNG
(CHEMBL4094112)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1ccc(s1)C(=O)c1c(F)ccc(O)c1F
Show InChI InChI=1S/C17H11F2NO4S2/c18-11-5-6-12(21)16(19)15(11)17(22)14-8-7-13(25-14)9-1-3-10(4-2-9)26(20,23)24/h1-8,21H,(H2,20,23,24)
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n/an/a 85n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental microsomal 17beta-HSD2 using [2,4,6,7-3H]-E2 as substrate after 20 mins in presence of NAD+ by RP-HPLC method


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1


(Homo sapiens (Human))
BDBM50232107
PNG
(CHEMBL4077041)
Show SMILES Oc1ccc(F)c(C(=O)c2ccc(s2)-c2cc(Cl)c(O)c(Cn3ccnn3)c2)c1F
Show InChI InChI=1S/C20H12ClF2N3O3S/c21-12-8-10(7-11(19(12)28)9-26-6-5-24-25-26)15-3-4-16(30-15)20(29)17-13(22)1-2-14(27)18(17)23/h1-8,27-28H,9H2
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n/an/a 18n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence ...


Eur J Med Chem 127: 944-957 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.004
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Homo sapiens (Human))
BDBM50059033
PNG
((11aS,11bS)-11a-Ethyl-2,3,4,5,11a,11b-hexahydro-1H...)
Show SMILES CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c([C@H]23)n1c1ccccc41
Show InChI InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t20-,22+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged PDE1B (unknown origin) assessed as decrease in FAM-cAMP hydrolysis preincubated for 5 mins followed by FAM-cAMP ...


J Med Chem 60: 3472-3483 (2017)

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


(Homo sapiens (Human))
BDBM50059033
PNG
((11aS,11bS)-11a-Ethyl-2,3,4,5,11a,11b-hexahydro-1H...)
Show SMILES CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c([C@H]23)n1c1ccccc41
Show InChI InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t20-,22+/m1/s1
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n/an/a 39n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of human ERG


J Med Chem 60: 3472-3483 (2017)

More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50020872
PNG
(CHEMBL3287010 | US9216962, CFH426-S)
Show SMILES CC(C)[C@H](NC(=O)c1csc(n1)-c1csc(C)n1)C(=O)OC\C=C\CCS
Show InChI InChI=1S/C18H23N3O3S3/c1-11(2)15(18(23)24-7-5-4-6-8-25)21-16(22)13-9-27-17(20-13)14-10-26-12(3)19-14/h4-5,9-11,15,25H,6-8H2,1-3H3,(H,21,22)/b5-4+/t15-/m0/s1
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US Patent
n/an/a 106n/an/an/an/an/an/a



Shanghai Puyi Chemical Co., Ltd.

US Patent


Assay Description
Enzyme activity of HDAC1,3 is determined using the substrate Ac-Lys-Tyr-Lys(Ac)-AMC while the enzyme activity of HDAC6 is assayed using the substrate...


US Patent US9216962 (2015)


BindingDB Entry DOI: 10.7270/Q2QJ7G3F
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50020872
PNG
(CHEMBL3287010 | US9216962, CFH426-S)
Show SMILES CC(C)[C@H](NC(=O)c1csc(n1)-c1csc(C)n1)C(=O)OC\C=C\CCS
Show InChI InChI=1S/C18H23N3O3S3/c1-11(2)15(18(23)24-7-5-4-6-8-25)21-16(22)13-9-27-17(20-13)14-10-26-12(3)19-14/h4-5,9-11,15,25H,6-8H2,1-3H3,(H,21,22)/b5-4+/t15-/m0/s1
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n/an/a 117n/an/an/an/an/an/a



Shanghai Puyi Chemical Co., Ltd.

US Patent


Assay Description
Enzyme activity of HDAC1,3 is determined using the substrate Ac-Lys-Tyr-Lys(Ac)-AMC while the enzyme activity of HDAC6 is assayed using the substrate...


US Patent US9216962 (2015)


BindingDB Entry DOI: 10.7270/Q2QJ7G3F
More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50059033
PNG
((11aS,11bS)-11a-Ethyl-2,3,4,5,11a,11b-hexahydro-1H...)
Show SMILES CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c([C@H]23)n1c1ccccc41
Show InChI InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t20-,22+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of Cyclin-dependent kinase 2 cyclin A


J Med Chem 60: 3472-3483 (2017)

More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50059033
PNG
((11aS,11bS)-11a-Ethyl-2,3,4,5,11a,11b-hexahydro-1H...)
Show SMILES CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c([C@H]23)n1c1ccccc41
Show InChI InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t20-,22+/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
The HTS assay to identify Inhibitors of West Nile Virus (WNV) NS2bNS3 Proteinase was proposed by Dr Alex Strongin of the Burnham Institute XO1-MH0776...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2222S6W
More data for this
Ligand-Target Pair
Hsf1 protein


(Mus musculus)
BDBM50059033
PNG
((11aS,11bS)-11a-Ethyl-2,3,4,5,11a,11b-hexahydro-1H...)
Show SMILES CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c([C@H]23)n1c1ccccc41
Show InChI InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t20-,22+/m1/s1
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n/an/an/an/a>1.95E+5n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: Heat Shock Factor-1 (HSF-1), Stress Response, MG132, NIH3T3, Luminescence Assay Overview: Modified NIH3T3, transformed to express firefly...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2MW2FKX
More data for this
Ligand-Target Pair