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75 similar compounds to monomer 50170122

Compile data set for download or QSAR
Wt: 877.0
BDBM50001608
Purchase
Wt: 226.2
BDBM50018445
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Wt: 266.2
BDBM50094281
Wt: 461.3
BDBM50027314
Wt: 316.1
BDBM50027315
Wt: 429.3
BDBM50027317
Wt: 258.2
BDBM50132291
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Wt: 256.2
BDBM50132292
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Wt: 241.2
BDBM50132297
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Wt: 296.1
BDBM50132298
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Wt: 363.3
BDBM50132300
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Wt: 241.2
BDBM50223794
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Wt: 236.2
BDBM50282061
Wt: 425.5
BDBM50012145
Wt: 348.3
BDBM50020616
Displayed 1 to 15 (of 70 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 43 hits for monomerid = 50001608,50018445,50094281,50027314,50027315,50027317,50132291,50132292,50132297,50132298,50132300,50223794,50282061,50012145,50020616   
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
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50001608
PNG
(CHEMBL3237723)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CSCCSC(C)(C)[C@@H](NC(=O)C2(Cc3ccccc3C2)NC1=O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(N)=O
Show InChI InChI=1S/C40H56N6O12S2/c1-19-11-23(48)12-20(2)24(19)13-25(41)34(53)44-27-18-59-9-10-60-39(3,4)32(45-38(56)40(46-35(27)54)14-21-7-5-6-8-22(21)15-40)36(55)43-26(33(42)52)17-57-37-31(51)30(50)29(49)28(16-47)58-37/h5-8,11-12,25-32,37,47-51H,9-10,13-18,41H2,1-4H3,(H2,42,52)(H,43,55)(H,44,53)(H,45,56)(H,46,54)/t25-,26-,27+,28+,29+,30-,31+,32-,37+/m0/s1
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PubMed
1.70n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes after 1 hr by liquid scintillation counting analysis


J Med Chem 57: 3148-53 (2014)


Article DOI: 10.1021/jm5002088
BindingDB Entry DOI: 10.7270/Q26T0P4T
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50001608
PNG
(CHEMBL3237723)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CSCCSC(C)(C)[C@@H](NC(=O)C2(Cc3ccccc3C2)NC1=O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(N)=O
Show InChI InChI=1S/C40H56N6O12S2/c1-19-11-23(48)12-20(2)24(19)13-25(41)34(53)44-27-18-59-9-10-60-39(3,4)32(45-38(56)40(46-35(27)54)14-21-7-5-6-8-22(21)15-40)36(55)43-26(33(42)52)17-57-37-31(51)30(50)29(49)28(16-47)58-37/h5-8,11-12,25-32,37,47-51H,9-10,13-18,41H2,1-4H3,(H2,42,52)(H,43,55)(H,44,53)(H,45,56)(H,46,54)/t25-,26-,27+,28+,29+,30-,31+,32-,37+/m0/s1
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2.40n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in rat C6 cell membranes after 1 hr by liquid scintillation counting analy...


J Med Chem 57: 3148-53 (2014)


Article DOI: 10.1021/jm5002088
BindingDB Entry DOI: 10.7270/Q26T0P4T
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50001608
PNG
(CHEMBL3237723)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CSCCSC(C)(C)[C@@H](NC(=O)C2(Cc3ccccc3C2)NC1=O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(N)=O
Show InChI InChI=1S/C40H56N6O12S2/c1-19-11-23(48)12-20(2)24(19)13-25(41)34(53)44-27-18-59-9-10-60-39(3,4)32(45-38(56)40(46-35(27)54)14-21-7-5-6-8-22(21)15-40)36(55)43-26(33(42)52)17-57-37-31(51)30(50)29(49)28(16-47)58-37/h5-8,11-12,25-32,37,47-51H,9-10,13-18,41H2,1-4H3,(H2,42,52)(H,43,55)(H,44,53)(H,45,56)(H,46,54)/t25-,26-,27+,28+,29+,30-,31+,32-,37+/m0/s1
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420n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes after 1 hr by liquid scintillation counting analys...


J Med Chem 57: 3148-53 (2014)


Article DOI: 10.1021/jm5002088
BindingDB Entry DOI: 10.7270/Q26T0P4T
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))
BDBM50282061
PNG
(1-((2R,4S,5R)-5-Ethynyl-4-hydroxy-tetrahydro-furan...)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@H](O2)C#C)c(=O)[nH]c1=O
Show InChI InChI=1S/C11H12N2O4/c1-3-8-7(14)4-9(17-8)13-5-6(2)10(15)12-11(13)16/h1,5,7-9,14H,4H2,2H3,(H,12,15,16)/t7-,8+,9+/m0/s1
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2.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound against HSV-1 Thymidine kinase


Bioorg Med Chem Lett 3: 1571-1576 (1993)


Article DOI: 10.1016/S0960-894X(00)80020-7
BindingDB Entry DOI: 10.7270/Q28P60F3
More data for this
Ligand-Target Pair
Thymidine kinase


(Rattus norvegicus)
BDBM50132297
PNG
(1-((2R,4S,5R)-5-(aminomethyl)-4-hydroxy-tetrahydro...)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CN)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H15N3O4/c1-5-4-13(10(16)12-9(5)15)8-2-6(14)7(3-11)17-8/h4,6-8,14H,2-3,11H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1
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2.40E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibition against rat cytoplasmic Thymidine kinase


J Med Chem 25: 644-9 (1982)


Article DOI: 10.1021/jm00348a007
BindingDB Entry DOI: 10.7270/Q2GQ6ZBJ
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50132297
PNG
(1-((2R,4S,5R)-5-(aminomethyl)-4-hydroxy-tetrahydro...)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CN)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H15N3O4/c1-5-4-13(10(16)12-9(5)15)8-2-6(14)7(3-11)17-8/h4,6-8,14H,2-3,11H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1
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1.20E+4n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacterium tuberculosis


Bioorg Med Chem Lett 13: 3045-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00643-7
BindingDB Entry DOI: 10.7270/Q237798X
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50223794
PNG
(5'-amino-5'-deoxy-alpha-D-thymidine | CHEMBL428720)
Show SMILES Cc1cn([C@@H]2C[C@H](O)[C@@H](CN)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H15N3O4/c1-5-4-13(10(16)12-9(5)15)8-2-6(14)7(3-11)17-8/h4,6-8,14H,2-3,11H2,1H3,(H,12,15,16)/t6-,7+,8-/m0/s1
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1.60E+4n/an/an/an/an/an/an/an/a



University of Gent

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay


J Med Chem 50: 5281-92 (2007)


Article DOI: 10.1021/jm0706158
BindingDB Entry DOI: 10.7270/Q2QJ7H1Z
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50132298
PNG
(1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-tetrahyd...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(c(=O)[nH]c1=O)C(F)(F)F
Show InChI InChI=1S/C10H11F3N2O5/c11-10(12,13)4-2-15(9(19)14-8(4)18)7-1-5(17)6(3-16)20-7/h2,5-7,16-17H,1,3H2,(H,14,18,19)/t5-,6+,7+/m0/s1
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9.70E+4n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacterium tuberculosis


Bioorg Med Chem Lett 13: 3045-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00643-7
BindingDB Entry DOI: 10.7270/Q237798X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50132291
PNG
(1-((2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-t...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7+,9-/m1/s1
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2.38E+5n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacterium tuberculosis


Bioorg Med Chem Lett 13: 3045-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00643-7
BindingDB Entry DOI: 10.7270/Q237798X
More data for this
Ligand-Target Pair
Thymidine kinase


(Rattus norvegicus)
BDBM50018445
PNG
(1-((2R,5S)-5-(hydroxymethyl)-tetrahydrofuran-2-yl)...)
Show SMILES Cc1cn([C@H]2CC[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H14N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h4,7-8,13H,2-3,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1
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4.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibition against rat cytoplasmic Thymidine kinase


J Med Chem 25: 644-9 (1982)


Article DOI: 10.1021/jm00348a007
BindingDB Entry DOI: 10.7270/Q2GQ6ZBJ
More data for this
Ligand-Target Pair
Thymidine kinase 2


(Rattus norvegicus)
BDBM50018445
PNG
(1-((2R,5S)-5-(hydroxymethyl)-tetrahydrofuran-2-yl)...)
Show SMILES Cc1cn([C@H]2CC[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H14N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h4,7-8,13H,2-3,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1
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8.80E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibition against rat mitochondrial thymidine kinase


J Med Chem 25: 644-9 (1982)


Article DOI: 10.1021/jm00348a007
BindingDB Entry DOI: 10.7270/Q2GQ6ZBJ
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50132292
PNG
(5-Ethyl-1-((2R,5R)-4-hydroxy-5-hydroxymethyl-tetra...)
Show SMILES CCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C11H16N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h4,7-9,14-15H,2-3,5H2,1H3,(H,12,16,17)/t7-,8+,9+/m0/s1
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1.14E+6n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacterium tuberculosis


Bioorg Med Chem Lett 13: 3045-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00643-7
BindingDB Entry DOI: 10.7270/Q237798X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidine kinase 2


(Rattus norvegicus)
BDBM50132297
PNG
(1-((2R,4S,5R)-5-(aminomethyl)-4-hydroxy-tetrahydro...)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CN)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H15N3O4/c1-5-4-13(10(16)12-9(5)15)8-2-6(14)7(3-11)17-8/h4,6-8,14H,2-3,11H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1
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4.60E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibition against rat mitochondrial thymidine kinase


J Med Chem 25: 644-9 (1982)


Article DOI: 10.1021/jm00348a007
BindingDB Entry DOI: 10.7270/Q2GQ6ZBJ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50027317
PNG
(CHEMBL411243)
Show SMILES CN(C)CCCCCNc1c(Br)cccc1Nc1ncnc2ccncc12
Show InChI InChI=1S/C20H25BrN6/c1-27(2)12-5-3-4-10-23-19-16(21)7-6-8-18(19)26-20-15-13-22-11-9-17(15)24-14-25-20/h6-9,11,13-14,23H,3-5,10,12H2,1-2H3,(H,24,25,26)
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n/an/a 8.5n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of EGFR


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50027315
PNG
(CHEMBL271617)
Show SMILES Nc1cc(Br)ccc1Nc1ncnc2ccncc12
Show InChI InChI=1S/C13H10BrN5/c14-8-1-2-12(10(15)5-8)19-13-9-6-16-4-3-11(9)17-7-18-13/h1-7H,15H2,(H,17,18,19)
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n/an/a 26n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of EGFR


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Tyrosinase


(Agaricus bisporus (Common mushroom))
BDBM50132300
PNG
(CHEMBL3633620)
Show SMILES O\N=C\c1cc(OCC=C)c2C(=O)c3c(OCC=C)cccc3C(=O)c2c1
Show InChI InChI=1S/C21H17NO5/c1-3-8-26-16-7-5-6-14-18(16)21(24)19-15(20(14)23)10-13(12-22-25)11-17(19)27-9-4-2/h3-7,10-12,25H,1-2,8-9H2/b22-12+
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n/an/a 8.32E+4n/an/an/an/an/an/a



Shaoyang University

Curated by ChEMBL


Assay Description
Binding affinity for 5-hydroxytryptamine 7 receptor


Bioorg Med Chem Lett 25: 5142-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.004
BindingDB Entry DOI: 10.7270/Q2N58P67
More data for this
Ligand-Target Pair
Deoxynucleoside kinase


(Drosophila melanogaster)
BDBM50132291
PNG
(1-((2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-t...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7+,9-/m1/s1
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n/an/a 6.50E+4n/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Inhibitory concentration against Drosophila melanogaster deoxyribonucleoside kinase (Dm-dNK)


Bioorg Med Chem Lett 11: 1329-32 (2001)


Article DOI: 10.1016/s0960-894x(01)00207-4
BindingDB Entry DOI: 10.7270/Q27W6CRF
More data for this
Ligand-Target Pair
Thymidine kinase, mitochondrial


(Homo sapiens (Human))
BDBM50132291
PNG
(1-((2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-t...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7+,9-/m1/s1
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n/an/a 2.85E+5n/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Inhibitory concentration against mitochondrial thymidine kinase (TK-2)


Bioorg Med Chem Lett 11: 1329-32 (2001)


Article DOI: 10.1016/s0960-894x(01)00207-4
BindingDB Entry DOI: 10.7270/Q27W6CRF
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))
BDBM50132291
PNG
(1-((2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-t...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7+,9-/m1/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Inhibitory concentration against cytosolic thymidine kinase (TK-1)


Bioorg Med Chem Lett 11: 1329-32 (2001)


Article DOI: 10.1016/s0960-894x(01)00207-4
BindingDB Entry DOI: 10.7270/Q27W6CRF
More data for this
Ligand-Target Pair
Thymidine kinase


(Varicella-zoster virus (strain Dumas) (HHV-3) (Hum...)
BDBM50132291
PNG
(1-((2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-t...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7+,9-/m1/s1
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n/an/a 1.70E+4n/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Inhibitory concentration against Varicella- zoster virus thymidine kinase(VZV TK)


Bioorg Med Chem Lett 11: 1329-32 (2001)


Article DOI: 10.1016/s0960-894x(01)00207-4
BindingDB Entry DOI: 10.7270/Q27W6CRF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50094281
PNG
(1-(5-Ethynyl-4-hydroxy-5-hydroxymethyl-tetrahydro-...)
Show SMILES Cc1cn([C@H]2C[C@@H](O)[C@@](CO)(O2)C#C)c(=O)[nH]c1=O
Show InChI InChI=1S/C12H14N2O5/c1-3-12(6-15)8(16)4-9(19-12)14-5-7(2)10(17)13-11(14)18/h1,5,8-9,15-16H,4,6H2,2H3,(H,13,17,18)/t8-,9-,12-/m1/s1
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n/an/an/an/a 240n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 MDR using MAGI assay


J Med Chem 43: 4516-25 (2000)


Article DOI: 10.1021/jm000209n
BindingDB Entry DOI: 10.7270/Q2GM881Z
More data for this
Ligand-Target Pair
Thymidine kinase


(Varicella-zoster virus (strain Dumas) (HHV-3) (Hum...)
BDBM50132291
PNG
(1-((2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-t...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7+,9-/m1/s1
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n/an/a 1.70E+4n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Inhibition of VZV TK assessed as [methyl-3H]dThd phosphorylation


Bioorg Med Chem 15: 3065-81 (2007)


Article DOI: 10.1016/j.bmc.2007.01.049
BindingDB Entry DOI: 10.7270/Q29C6Z76
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))
BDBM50132291
PNG
(1-((2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-t...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7+,9-/m1/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Inhibition of human TK1 assessed as [methyl-3H]dThd phosphorylation


Bioorg Med Chem 15: 3065-81 (2007)


Article DOI: 10.1016/j.bmc.2007.01.049
BindingDB Entry DOI: 10.7270/Q29C6Z76
More data for this
Ligand-Target Pair
Deoxynucleoside kinase


(Drosophila melanogaster)
BDBM50132291
PNG
(1-((2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-t...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7+,9-/m1/s1
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n/an/a 6.50E+4n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Inhibition of Drosophila melanogaster dNK assessed as [methyl-3H]dThd phosphorylation


Bioorg Med Chem 15: 3065-81 (2007)


Article DOI: 10.1016/j.bmc.2007.01.049
BindingDB Entry DOI: 10.7270/Q29C6Z76
More data for this
Ligand-Target Pair
Thymidine kinase, mitochondrial


(Homo sapiens (Human))
BDBM50132291
PNG
(1-((2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-t...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7+,9-/m1/s1
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n/an/a 2.85E+5n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Inhibition of human TK2 assessed as [methyl-3H]dThd phosphorylation


Bioorg Med Chem 15: 3065-81 (2007)


Article DOI: 10.1016/j.bmc.2007.01.049
BindingDB Entry DOI: 10.7270/Q29C6Z76
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50132291
PNG
(1-((2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-t...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7+,9-/m1/s1
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n/an/a 2.40E+4n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Inhibition of HSV1 TK assessed as [methyl-3H]dThd phosphorylation


Bioorg Med Chem 15: 3065-81 (2007)


Article DOI: 10.1016/j.bmc.2007.01.049
BindingDB Entry DOI: 10.7270/Q29C6Z76
More data for this
Ligand-Target Pair
Thymidine kinase


(Macacine herpesvirus 1)
BDBM50132298
PNG
(1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-tetrahyd...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(c(=O)[nH]c1=O)C(F)(F)F
Show InChI InChI=1S/C10H11F3N2O5/c11-10(12,13)4-2-15(9(19)14-8(4)18)7-1-5(17)6(3-16)20-7/h2,5-7,16-17H,1,3H2,(H,14,18,19)/t5-,6+,7+/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



GLSynthesis Inc.

Curated by ChEMBL


Assay Description
Inhibition of Herpes B virus recombinant thymidine kinase-mediated [3H]TdR phosphorylation


Antimicrob Agents Chemother 51: 2028-34 (2007)


Article DOI: 10.1128/AAC.01284-06
BindingDB Entry DOI: 10.7270/Q2RN38R9
More data for this
Ligand-Target Pair
Thymidine kinase


(Macacine herpesvirus 1)
BDBM50132292
PNG
(5-Ethyl-1-((2R,5R)-4-hydroxy-5-hydroxymethyl-tetra...)
Show SMILES CCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C11H16N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h4,7-9,14-15H,2-3,5H2,1H3,(H,12,16,17)/t7-,8+,9+/m0/s1
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n/an/a 150n/an/an/an/an/an/a



GLSynthesis Inc.

Curated by ChEMBL


Assay Description
Inhibition of Herpes B virus recombinant thymidine kinase-mediated [3H]TdR phosphorylation


Antimicrob Agents Chemother 51: 2028-34 (2007)


Article DOI: 10.1128/AAC.01284-06
BindingDB Entry DOI: 10.7270/Q2RN38R9
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50094281
PNG
(1-(5-Ethynyl-4-hydroxy-5-hydroxymethyl-tetrahydro-...)
Show SMILES Cc1cn([C@H]2C[C@@H](O)[C@@](CO)(O2)C#C)c(=O)[nH]c1=O
Show InChI InChI=1S/C12H14N2O5/c1-3-12(6-15)8(16)4-9(19-12)14-5-7(2)10(17)13-11(14)18/h1,5,8-9,15-16H,4,6H2,2H3,(H,13,17,18)/t8-,9-,12-/m1/s1
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n/an/an/an/a 610n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


J Med Chem 43: 4516-25 (2000)


Article DOI: 10.1021/jm000209n
BindingDB Entry DOI: 10.7270/Q2GM881Z
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50027314
PNG
(CHEMBL427832)
Show SMILES OCCN(CCO)CCCNc1c(Br)cccc1Nc1ncnc2ccncc12
Show InChI InChI=1S/C20H25BrN6O2/c21-16-3-1-4-18(19(16)23-6-2-8-27(9-11-28)10-12-29)26-20-15-13-22-7-5-17(15)24-14-25-20/h1,3-5,7,13-14,23,28-29H,2,6,8-12H2,(H,24,25,26)
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n/an/a 1.20n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of EGFR


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50132291
PNG
(1-((2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-t...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7+,9-/m1/s1
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n/an/a 2.40E+4n/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Inhibition of Rhizopus chinensis pepsin using fluorescence assay


Bioorg Med Chem Lett 11: 1329-32 (2001)


Article DOI: 10.1016/s0960-894x(01)00207-4
BindingDB Entry DOI: 10.7270/Q27W6CRF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50020616
PNG
(CHEMBL3290466)
Show SMILES NC(=O)c1nn(CCCN2C(=O)C(=O)c3ccccc23)c2ccccc12
Show InChI InChI=1S/C19H16N4O3/c20-18(25)16-12-6-1-4-9-15(12)23(21-16)11-5-10-22-14-8-3-2-7-13(14)17(24)19(22)26/h1-4,6-9H,5,10-11H2,(H2,20,25)
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n/an/a 6.80E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50012145
PNG
(CHEMBL3263705)
Show SMILES CC(C)CN(Cc1ccc(s1)-c1ccc(nc1)C#N)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C22H23N3O2S2/c1-17(2)14-25(29(26,27)16-18-6-4-3-5-7-18)15-21-10-11-22(28-21)19-8-9-20(12-23)24-13-19/h3-11,13,17H,14-16H2,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of [3H2]25-hydroxycholesterol from human RORc-LBD after 3 hrs by scintillation counting


Bioorg Med Chem Lett 24: 2182-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.038
BindingDB Entry DOI: 10.7270/Q29K4CSN
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50001608
PNG
(CHEMBL3237723)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CSCCSC(C)(C)[C@@H](NC(=O)C2(Cc3ccccc3C2)NC1=O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(N)=O
Show InChI InChI=1S/C40H56N6O12S2/c1-19-11-23(48)12-20(2)24(19)13-25(41)34(53)44-27-18-59-9-10-60-39(3,4)32(45-38(56)40(46-35(27)54)14-21-7-5-6-8-22(21)15-40)36(55)43-26(33(42)52)17-57-37-31(51)30(50)29(49)28(16-47)58-37/h5-8,11-12,25-32,37,47-51H,9-10,13-18,41H2,1-4H3,(H2,42,52)(H,43,55)(H,44,53)(H,45,56)(H,46,54)/t25-,26-,27+,28+,29+,30-,31+,32-,37+/m0/s1
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n/an/an/an/a 37n/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Agonist activity at rat mu opioid receptor expressed in rat C6 cells assessed as stimulation of [35S]-GTPgammaS binding after 1 hr by GF/C filters


J Med Chem 57: 3148-53 (2014)


Article DOI: 10.1021/jm5002088
BindingDB Entry DOI: 10.7270/Q26T0P4T
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))
BDBM50282061
PNG
(1-((2R,4S,5R)-5-Ethynyl-4-hydroxy-tetrahydro-furan...)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@H](O2)C#C)c(=O)[nH]c1=O
Show InChI InChI=1S/C11H12N2O4/c1-3-8-7(14)4-9(17-8)13-5-6(2)10(15)12-11(13)16/h1,5,7-9,14H,4H2,2H3,(H,12,15,16)/t7-,8+,9+/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HSV-1 Thymidine kinase


Bioorg Med Chem Lett 3: 1571-1576 (1993)


Article DOI: 10.1016/S0960-894X(00)80020-7
BindingDB Entry DOI: 10.7270/Q28P60F3
More data for this
Ligand-Target Pair
exonuclease V (RecBCD complex), alpha chain


(Escherichia coli str. K-12 substr. MG1655)
BDBM50132292
PNG
(5-Ethyl-1-((2R,5R)-4-hydroxy-5-hydroxymethyl-tetra...)
Show SMILES CCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C11H16N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h4,7-9,14-15H,2-3,5H2,1H3,(H,12,16,17)/t7-,8+,9+/m0/s1
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n/an/a 7.58E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
exonuclease V (RecBCD complex), alpha chain


(Escherichia coli str. K-12 substr. MG1655)
BDBM50132298
PNG
(1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-tetrahyd...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(c(=O)[nH]c1=O)C(F)(F)F
Show InChI InChI=1S/C10H11F3N2O5/c11-10(12,13)4-2-15(9(19)14-8(4)18)7-1-5(17)6(3-16)20-7/h2,5-7,16-17H,1,3H2,(H,14,18,19)/t5-,6+,7+/m0/s1
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n/an/a 6.61E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
exonuclease V (RecBCD complex), alpha chain


(Escherichia coli str. K-12 substr. MG1655)
BDBM50018445
PNG
(1-((2R,5S)-5-(hydroxymethyl)-tetrahydrofuran-2-yl)...)
Show SMILES Cc1cn([C@H]2CC[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H14N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h4,7-8,13H,2-3,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1
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n/an/a 6.05E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
exonuclease V (RecBCD complex), alpha chain


(Escherichia coli str. K-12 substr. MG1655)
BDBM50132292
PNG
(5-Ethyl-1-((2R,5R)-4-hydroxy-5-hydroxymethyl-tetra...)
Show SMILES CCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C11H16N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h4,7-9,14-15H,2-3,5H2,1H3,(H,12,16,17)/t7-,8+,9+/m0/s1
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n/an/a>1.19E+5n/an/an/an/an/an/a



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 (2010)


BindingDB Entry DOI: 10.7270/Q2TB15CW
More data for this
Ligand-Target Pair
exonuclease V (RecBCD complex), alpha chain


(Escherichia coli str. K-12 substr. MG1655)
BDBM50132298
PNG
(1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-tetrahyd...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(c(=O)[nH]c1=O)C(F)(F)F
Show InChI InChI=1S/C10H11F3N2O5/c11-10(12,13)4-2-15(9(19)14-8(4)18)7-1-5(17)6(3-16)20-7/h2,5-7,16-17H,1,3H2,(H,14,18,19)/t5-,6+,7+/m0/s1
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n/an/a>1.19E+5n/an/an/an/an/an/a



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 (2010)


BindingDB Entry DOI: 10.7270/Q2TB15CW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50018445
PNG
(1-((2R,5S)-5-(hydroxymethyl)-tetrahydrofuran-2-yl)...)
Show SMILES Cc1cn([C@H]2CC[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H14N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h4,7-8,13H,2-3,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1
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Article
PubMed
n/an/a<50n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of Shh signaling in mouse Shh-light2 cells by Gli-dependent firefly luciferase reporter gene assay


J Med Chem 35: 3369-72 (1992)


Article DOI: 10.1021/jm00096a011
BindingDB Entry DOI: 10.7270/Q2N58N04
More data for this
Ligand-Target Pair
exonuclease V (RecBCD complex), alpha chain


(Escherichia coli str. K-12 substr. MG1655)
BDBM50132292
PNG
(5-Ethyl-1-((2R,5R)-4-hydroxy-5-hydroxymethyl-tetra...)
Show SMILES CCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C11H16N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h4,7-9,14-15H,2-3,5H2,1H3,(H,12,16,17)/t7-,8+,9+/m0/s1
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n/an/a>1.18E+5n/an/an/an/an/an/a



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 (2010)


BindingDB Entry DOI: 10.7270/Q2TB15CW
More data for this
Ligand-Target Pair
exonuclease V (RecBCD complex), alpha chain


(Escherichia coli str. K-12 substr. MG1655)
BDBM50132298
PNG
(1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-tetrahyd...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(c(=O)[nH]c1=O)C(F)(F)F
Show InChI InChI=1S/C10H11F3N2O5/c11-10(12,13)4-2-15(9(19)14-8(4)18)7-1-5(17)6(3-16)20-7/h2,5-7,16-17H,1,3H2,(H,14,18,19)/t5-,6+,7+/m0/s1
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n/an/a>1.18E+5n/an/an/an/an/an/a



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 (2010)


BindingDB Entry DOI: 10.7270/Q2TB15CW
More data for this
Ligand-Target Pair