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Compile Data Set for Download or QSAR

Found 531 hits with Last Name = 'ternansky' and Initial = 'rj'   
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
Thymidine Phosphorylase (TP)


(Homo sapiens (Human))
BDBM50121753
PNG
(1-(5-Chloro-2,6-dioxo-1,2,3,6-tetrahydro-pyrimidin...)
Show SMILES NC1=[N+](Cc2[nH]c(=O)[nH]c(=O)c2Cl)CCC1 |c:1|
Show InChI InChI=1S/C9H11ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h11H,1-4H2,(H2,12,13,15,16)/p+1
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5n/an/an/an/an/an/an/an/a



Attenuon, L.L.C.

Curated by ChEMBL


Assay Description
Binding affinity towards recombinant thymidine phosphorylase TP


Bioorg Med Chem Lett 13: 107-10 (2002)


BindingDB Entry DOI: 10.7270/Q2GM87V9
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50133876
PNG
((S)-3-{(S)-3-Methyl-2-[2-(naphthalen-1-yloxy)-acet...)
Show SMILES CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)COc1cccc2ccccc12
Show InChI InChI=1S/C32H32N2O7/c1-20(2)31(34-29(36)19-41-28-16-8-12-22-10-4-6-14-24(22)28)32(39)33-25(17-30(37)38)26(35)18-40-27-15-7-11-21-9-3-5-13-23(21)27/h3-16,20,25,31H,17-19H2,1-2H3,(H,33,39)(H,34,36)(H,37,38)/t25-,31-/m0/s1
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7.10n/an/an/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound was tested against caspase-3 (Csp-3)


Bioorg Med Chem Lett 13: 3623-6 (2003)


BindingDB Entry DOI: 10.7270/Q21835WJ
More data for this
Ligand-Target Pair
Caspase-1


(Mus musculus)
BDBM50133876
PNG
((S)-3-{(S)-3-Methyl-2-[2-(naphthalen-1-yloxy)-acet...)
Show SMILES CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)COc1cccc2ccccc12
Show InChI InChI=1S/C32H32N2O7/c1-20(2)31(34-29(36)19-41-28-16-8-12-22-10-4-6-14-24(22)28)32(39)33-25(17-30(37)38)26(35)18-40-27-15-7-11-21-9-3-5-13-23(21)27/h3-16,20,25,31H,17-19H2,1-2H3,(H,33,39)(H,34,36)(H,37,38)/t25-,31-/m0/s1
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70n/an/an/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound was tested against Murine caspase-1 (mCsp-1)


Bioorg Med Chem Lett 13: 3623-6 (2003)


BindingDB Entry DOI: 10.7270/Q21835WJ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50133889
PNG
((S)-3-{(S)-3-Methyl-2-[2-(naphthalen-1-yloxy)-acet...)
Show SMILES CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)COc1ccc2ccccc2c1
Show InChI InChI=1S/C32H32N2O7/c1-20(2)31(34-29(36)19-41-28-13-7-11-22-9-5-6-12-25(22)28)32(39)33-26(17-30(37)38)27(35)18-40-24-15-14-21-8-3-4-10-23(21)16-24/h3-16,20,26,31H,17-19H2,1-2H3,(H,33,39)(H,34,36)(H,37,38)/t26-,31-/m0/s1
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90n/an/an/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound was tested against caspase-3 (Csp-3)


Bioorg Med Chem Lett 13: 3623-6 (2003)


BindingDB Entry DOI: 10.7270/Q21835WJ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50133879
PNG
((S)-5-(Biphenyl-4-yloxy)-3-{(S)-3-methyl-2-[2-(nap...)
Show SMILES CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)COc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C34H34N2O7/c1-22(2)33(36-31(38)21-43-30-14-8-12-25-11-6-7-13-27(25)30)34(41)35-28(19-32(39)40)29(37)20-42-26-17-15-24(16-18-26)23-9-4-3-5-10-23/h3-18,22,28,33H,19-21H2,1-2H3,(H,35,41)(H,36,38)(H,39,40)/t28-,33-/m0/s1
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100n/an/an/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound was tested against caspase-3 (Csp-3)


Bioorg Med Chem Lett 13: 3623-6 (2003)


BindingDB Entry DOI: 10.7270/Q21835WJ
More data for this
Ligand-Target Pair
Thymidine Phosphorylase (TP)


(Homo sapiens (Human))
BDBM50201010
PNG
(((2R,3aR,4R,6R,6aR)-4-(hydroxymethyl)-6-(5-methyl-...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO)[C@H]3O[C@@H](CP(O)(O)=O)O[C@@H]23)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C12H17N2O9P/c1-5-2-14(12(17)13-10(5)16)11-9-8(6(3-15)21-11)22-7(23-9)4-24(18,19)20/h2,6-9,11,15H,3-4H2,1H3,(H,13,16,17)(H2,18,19,20)/t6-,7-,8-,9-,11-/m1/s1
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236n/an/an/an/an/an/an/an/a



Attenuon, LLC

Curated by ChEMBL


Assay Description
Inhibition of human thymidine phosphorylase by continuous spectrophotometric assay


J Med Chem 49: 7807-15 (2006)


Article DOI: 10.1021/jm060428u
BindingDB Entry DOI: 10.7270/Q2FB52KF
More data for this
Ligand-Target Pair
Thymidine Phosphorylase (TP)


(Homo sapiens (Human))
BDBM50201013
PNG
(((2S,3aR,4S,6R,6aR)-4-(hydroxymethyl)-6-(5-methyl-...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO)[C@H]3C[C@@H](CP(O)(O)=O)O[C@@H]23)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C13H19N2O8P/c1-6-3-15(13(18)14-11(6)17)12-10-8(9(4-16)23-12)2-7(22-10)5-24(19,20)21/h3,7-10,12,16H,2,4-5H2,1H3,(H,14,17,18)(H2,19,20,21)/t7-,8+,9+,10+,12+/m0/s1
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1.05E+3n/an/an/an/an/an/an/an/a



Attenuon, LLC

Curated by ChEMBL


Assay Description
Inhibition of human thymidine phosphorylase by continuous spectrophotometric assay


J Med Chem 49: 7807-15 (2006)


Article DOI: 10.1021/jm060428u
BindingDB Entry DOI: 10.7270/Q2FB52KF
More data for this
Ligand-Target Pair
Caspase-1


(Mus musculus)
BDBM50133879
PNG
((S)-5-(Biphenyl-4-yloxy)-3-{(S)-3-methyl-2-[2-(nap...)
Show SMILES CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)COc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C34H34N2O7/c1-22(2)33(36-31(38)21-43-30-14-8-12-25-11-6-7-13-27(25)30)34(41)35-28(19-32(39)40)29(37)20-42-26-17-15-24(16-18-26)23-9-4-3-5-10-23/h3-18,22,28,33H,19-21H2,1-2H3,(H,35,41)(H,36,38)(H,39,40)/t28-,33-/m0/s1
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2.68E+3n/an/an/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound was tested against Murine caspase-1 (mCsp-1)


Bioorg Med Chem Lett 13: 3623-6 (2003)


BindingDB Entry DOI: 10.7270/Q21835WJ
More data for this
Ligand-Target Pair
Caspase-1


(Mus musculus)
BDBM50133889
PNG
((S)-3-{(S)-3-Methyl-2-[2-(naphthalen-1-yloxy)-acet...)
Show SMILES CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)COc1ccc2ccccc2c1
Show InChI InChI=1S/C32H32N2O7/c1-20(2)31(34-29(36)19-41-28-13-7-11-22-9-5-6-12-25(22)28)32(39)33-26(17-30(37)38)27(35)18-40-24-15-14-21-8-3-4-10-23(21)16-24/h3-16,20,26,31H,17-19H2,1-2H3,(H,33,39)(H,34,36)(H,37,38)/t26-,31-/m0/s1
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3.17E+3n/an/an/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound was tested against Murine caspase-1 (mCsp-1)


Bioorg Med Chem Lett 13: 3623-6 (2003)


BindingDB Entry DOI: 10.7270/Q21835WJ
More data for this
Ligand-Target Pair
Thymidine Phosphorylase (TP)


(Homo sapiens (Human))
BDBM50201015
PNG
(((2R,3aR,4R,6R,6aS)-6-(hydroxymethyl)-4-(5-methyl-...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO)[C@H]3O[C@@H](CP(O)(O)=O)C[C@@H]23)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C13H19N2O8P/c1-6-3-15(13(18)14-11(6)17)12-8-2-7(5-24(19,20)21)22-10(8)9(4-16)23-12/h3,7-10,12,16H,2,4-5H2,1H3,(H,14,17,18)(H2,19,20,21)/t7-,8-,9-,10+,12-/m1/s1
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8.03E+3n/an/an/an/an/an/an/an/a



Attenuon, LLC

Curated by ChEMBL


Assay Description
Inhibition of human thymidine phosphorylase by continuous spectrophotometric assay


J Med Chem 49: 7807-15 (2006)


Article DOI: 10.1021/jm060428u
BindingDB Entry DOI: 10.7270/Q2FB52KF
More data for this
Ligand-Target Pair
Thymidine Phosphorylase (TP)


(Homo sapiens (Human))
BDBM50201012
PNG
(((2R,3aR,4S,6R,6aR)-4-(hydroxymethyl)-6-(5-methyl-...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO)[C@H]3C[C@H](CP(O)(O)=O)O[C@@H]23)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C13H19N2O8P/c1-6-3-15(13(18)14-11(6)17)12-10-8(9(4-16)23-12)2-7(22-10)5-24(19,20)21/h3,7-10,12,16H,2,4-5H2,1H3,(H,14,17,18)(H2,19,20,21)/t7-,8-,9-,10-,12-/m1/s1
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3.34E+4n/an/an/an/an/an/an/an/a



Attenuon, LLC

Curated by ChEMBL


Assay Description
Inhibition of human thymidine phosphorylase by continuous spectrophotometric assay


J Med Chem 49: 7807-15 (2006)


Article DOI: 10.1021/jm060428u
BindingDB Entry DOI: 10.7270/Q2FB52KF
More data for this
Ligand-Target Pair
Thymidine Phosphorylase (TP)


(Homo sapiens (Human))
BDBM50201011
PNG
(2-((2R,3aR,4R,6R,6aR)-4-(hydroxymethyl)-6-(5-methy...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO)[C@H]3O[C@@H](CC(O)=O)O[C@@H]23)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C13H16N2O8/c1-5-3-15(13(20)14-11(5)19)12-10-9(6(4-16)21-12)22-8(23-10)2-7(17)18/h3,6,8-10,12,16H,2,4H2,1H3,(H,17,18)(H,14,19,20)/t6-,8-,9-,10-,12-/m1/s1
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4.35E+4n/an/an/an/an/an/an/an/a



Attenuon, LLC

Curated by ChEMBL


Assay Description
Inhibition of human thymidine phosphorylase by continuous spectrophotometric assay


J Med Chem 49: 7807-15 (2006)


Article DOI: 10.1021/jm060428u
BindingDB Entry DOI: 10.7270/Q2FB52KF
More data for this
Ligand-Target Pair
Thymidine Phosphorylase (TP)


(Homo sapiens (Human))
BDBM50121756
PNG
((benzylamino)[(2,4-dioxo-1,2,3,4-tetrahydrothieno[...)
Show SMILES NC(NCc1ccccc1)=[NH+]c1csc2c1[nH]c(=O)[nH]c2=O |w:10.11|
Show InChI InChI=1S/C14H13N5O2S/c15-13(16-6-8-4-2-1-3-5-8)17-9-7-22-11-10(9)18-14(21)19-12(11)20/h1-5,7H,6H2,(H3,15,16,17)(H2,18,19,20,21)/p+1
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6.43E+4n/an/an/an/an/an/an/an/a



Attenuon, L.L.C.

Curated by ChEMBL


Assay Description
Binding affinity towards recombinant thymidine phosphorylase TP


Bioorg Med Chem Lett 13: 107-10 (2002)


BindingDB Entry DOI: 10.7270/Q2GM87V9
More data for this
Ligand-Target Pair
Thymidine Phosphorylase (TP)


(Homo sapiens (Human))
BDBM50121754
PNG
(CHEMBL12488 | amino[(2,4-dioxo-1,2,3,4-tetrahydrot...)
Show SMILES NC(N)=[NH+]c1csc2c1[nH]c(=O)[nH]c2=O |(1.23,-2.42,;2.27,-3.56,;1.8,-5.03,;3.78,-3.23,;4.22,-1.76,;3.32,-.52,;4.22,.74,;5.69,.27,;5.7,-1.26,;7.02,-2.04,;8.36,-1.27,;9.7,-2.04,;8.36,.27,;7.01,1.05,;7.01,2.59,)|
Show InChI InChI=1S/C7H7N5O2S/c8-6(9)10-2-1-15-4-3(2)11-7(14)12-5(4)13/h1H,(H4,8,9,10)(H2,11,12,13,14)/p+1
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7.60E+4n/an/an/an/an/an/an/an/a



Attenuon, L.L.C.

Curated by ChEMBL


Assay Description
Binding affinity towards recombinant thymidine phosphorylase TP


Bioorg Med Chem Lett 13: 107-10 (2002)


BindingDB Entry DOI: 10.7270/Q2GM87V9
More data for this
Ligand-Target Pair
Thymidine Phosphorylase (TP)


(Homo sapiens (Human))
BDBM50121757
PNG
(6-Amino-1H-thieno[3,2-d]pyrimidine-2,4-dione | CHE...)
Show SMILES Nc1cc2[nH]c(=O)[nH]c(=O)c2s1
Show InChI InChI=1S/C6H5N3O2S/c7-3-1-2-4(12-3)5(10)9-6(11)8-2/h1H,7H2,(H2,8,9,10,11)
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>3.00E+5n/an/an/an/an/an/an/an/a



Attenuon, L.L.C.

Curated by ChEMBL


Assay Description
Binding affinity towards recombinant thymidine phosphorylase TP


Bioorg Med Chem Lett 13: 107-10 (2002)


BindingDB Entry DOI: 10.7270/Q2GM87V9
More data for this
Ligand-Target Pair
Thymidine Phosphorylase (TP)


(Homo sapiens (Human))
BDBM50201014
PNG
(((2S,3aR,4R,6R,6aS)-6-(hydroxymethyl)-4-(5-methyl-...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO)[C@H]3O[C@H](CP(O)(O)=O)C[C@@H]23)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C13H19N2O8P/c1-6-3-15(13(18)14-11(6)17)12-8-2-7(5-24(19,20)21)22-10(8)9(4-16)23-12/h3,7-10,12,16H,2,4-5H2,1H3,(H,14,17,18)(H2,19,20,21)/t7-,8+,9+,10-,12+/m0/s1
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>5.00E+5n/an/an/an/an/an/an/an/a



Attenuon, LLC

Curated by ChEMBL


Assay Description
Inhibition of human thymidine phosphorylase by continuous spectrophotometric assay


J Med Chem 49: 7807-15 (2006)


Article DOI: 10.1021/jm060428u
BindingDB Entry DOI: 10.7270/Q2FB52KF
More data for this
Ligand-Target Pair
Thymidine Phosphorylase (TP)


(Homo sapiens (Human))
BDBM50121755
PNG
(7-Amino-1H-thieno[3,2-d]pyrimidine-2,4-dione | CHE...)
Show SMILES Nc1csc2c1[nH]c(=O)[nH]c2=O
Show InChI InChI=1S/C6H5N3O2S/c7-2-1-12-4-3(2)8-6(11)9-5(4)10/h1H,7H2,(H2,8,9,10,11)
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>6.00E+5n/an/an/an/an/an/an/an/a



Attenuon, L.L.C.

Curated by ChEMBL


Assay Description
Binding affinity towards recombinant thymidine phosphorylase TP


Bioorg Med Chem Lett 13: 107-10 (2002)


BindingDB Entry DOI: 10.7270/Q2GM87V9
More data for this
Ligand-Target Pair
Thymidine Phosphorylase (TP)


(Homo sapiens (Human))
BDBM50121758
PNG
(CHEMBL274649 | amino[(2,4-dioxo-1,2,3,4-tetrahydro...)
Show SMILES NC(N)=[NH+]c1cc2[nH]c(=O)[nH]c(=O)c2s1 |(3.87,-4.29,;3.09,-2.95,;1.54,-2.95,;3.84,-1.61,;5.39,-1.59,;6.3,-2.83,;7.76,-2.34,;9.08,-3.12,;10.43,-2.35,;11.76,-3.12,;10.43,-.8,;9.08,-.03,;9.07,1.51,;7.75,-.8,;6.29,-.34,)|
Show InChI InChI=1S/C7H7N5O2S/c8-6(9)11-3-1-2-4(15-3)5(13)12-7(14)10-2/h1H,(H4,8,9,11)(H2,10,12,13,14)/p+1
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Attenuon, L.L.C.

Curated by ChEMBL


Assay Description
Binding affinity towards recombinant thymidine phosphorylase TP


Bioorg Med Chem Lett 13: 107-10 (2002)


BindingDB Entry DOI: 10.7270/Q2GM87V9
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2156
PNG
(1-(5-chloropyridin-2-yl)-3-[2-(1,3-dioxo-2,3-dihyd...)
Show SMILES Clc1ccc(NC(=S)NCCN2C(=O)c3ccccc3C2=O)nc1
Show InChI InChI=1S/C16H13ClN4O2S/c17-10-5-6-13(19-9-10)20-16(24)18-7-8-21-14(22)11-3-1-2-4-12(11)15(21)23/h1-6,9H,7-8H2,(H2,18,19,20,24)
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Lilly Research Laboratories



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1890
PNG
(3-(5-bromopyridin-2-yl)-1-[2-(2,6-difluorophenyl)e...)
Show SMILES Fc1cccc(F)c1CCNC(=S)Nc1ccc(Br)cn1
Show InChI InChI=1S/C14H12BrF2N3S/c15-9-4-5-13(19-8-9)20-14(21)18-7-6-10-11(16)2-1-3-12(10)17/h1-5,8H,6-7H2,(H2,18,19,20,21)
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Lilly Research Laboratories



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2132
PNG
(1-(5-bromopyridin-2-yl)-3-[2-(2-cyano-6-fluoro-3-m...)
Show SMILES COc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1C#N
Show InChI InChI=1S/C16H14BrFN4OS/c1-23-14-4-3-13(18)11(12(14)8-19)6-7-20-16(24)22-15-5-2-10(17)9-21-15/h2-5,9H,6-7H2,1H3,(H2,20,21,22,24)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2139
PNG
(1-(5-chloropyridin-2-yl)-3-[2-(2-fluoro-3,6-dimeth...)
Show SMILES COc1ccc(OC)c(CCNC(=S)Nc2ccc(Cl)cn2)c1F
Show InChI InChI=1S/C16H17ClFN3O2S/c1-22-12-4-5-13(23-2)15(18)11(12)7-8-19-16(24)21-14-6-3-10(17)9-20-14/h3-6,9H,7-8H2,1-2H3,(H2,19,20,21,24)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2142
PNG
(1-(5-bromopyridin-2-yl)-3-[2-(6-chloro-3-ethoxy-2-...)
Show SMILES CCOc1ccc(Cl)c(CCNC(=S)Nc2ccc(Br)cn2)c1F
Show InChI InChI=1S/C16H16BrClFN3OS/c1-2-23-13-5-4-12(18)11(15(13)19)7-8-20-16(24)22-14-6-3-10(17)9-21-14/h3-6,9H,2,7-8H2,1H3,(H2,20,21,22,24)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2143
PNG
(1-(5-chloropyridin-2-yl)-3-[2-(2,4,6-trifluorophen...)
Show SMILES Fc1cc(F)c(CCNC(=S)Nc2ccc(Cl)cn2)c(F)c1
Show InChI InChI=1S/C14H11ClF3N3S/c15-8-1-2-13(20-7-8)21-14(22)19-4-3-10-11(17)5-9(16)6-12(10)18/h1-2,5-7H,3-4H2,(H2,19,20,21,22)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2159
PNG
(1-(5-chloropyridin-2-yl)-3-[2-(4,7-dichloro-1,3-di...)
Show SMILES Clc1ccc(NC(=S)NCCN2C(=O)c3c(C2=O)c(Cl)ccc3Cl)nc1
Show InChI InChI=1S/C16H11Cl3N4O2S/c17-8-1-4-11(21-7-8)22-16(26)20-5-6-23-14(24)12-9(18)2-3-10(19)13(12)15(23)25/h1-4,7H,5-6H2,(H2,20,21,22,26)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2131
PNG
(1-(5-bromopyridin-2-yl)-3-[2-(2-cyano-3-ethoxy-6-f...)
Show SMILES CCOc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1C#N
Show InChI InChI=1S/C17H16BrFN4OS/c1-2-24-15-5-4-14(19)12(13(15)9-20)7-8-21-17(25)23-16-6-3-11(18)10-22-16/h3-6,10H,2,7-8H2,1H3,(H2,21,22,23,25)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50119218
PNG
(4-Benzyloxycarbonylamino-4-[1-(2-hydroxy-5-oxo-tet...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C23H31N3O9/c1-13(2)10-16(21(31)25-17-11-19(29)35-22(17)32)24-20(30)15(8-9-18(27)28)26-23(33)34-12-14-6-4-3-5-7-14/h3-7,13,15-17,22,32H,8-12H2,1-2H3,(H,24,30)(H,25,31)(H,26,33)(H,27,28)/t15-,16-,17-,22?/m0/s1
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Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound required against Caspase-3 compared to acylated dipeptides


Bioorg Med Chem Lett 12: 2969-71 (2002)


BindingDB Entry DOI: 10.7270/Q289157S
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50119218
PNG
(4-Benzyloxycarbonylamino-4-[1-(2-hydroxy-5-oxo-tet...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C23H31N3O9/c1-13(2)10-16(21(31)25-17-11-19(29)35-22(17)32)24-20(30)15(8-9-18(27)28)26-23(33)34-12-14-6-4-3-5-7-14/h3-7,13,15-17,22,32H,8-12H2,1-2H3,(H,24,30)(H,25,31)(H,26,33)(H,27,28)/t15-,16-,17-,22?/m0/s1
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Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound required against Caspase-3 enzyme compared to acylated dipeptides


Bioorg Med Chem Lett 12: 2973-5 (2002)


BindingDB Entry DOI: 10.7270/Q24M93VX
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2153
PNG
(3-[2-(2H-1,2,3-benzotriazol-2-yl)ethyl]-1-(5-bromo...)
Show SMILES Brc1ccc(NC(=S)NCCn2nc3ccccc3n2)nc1
Show InChI InChI=1S/C14H13BrN6S/c15-10-5-6-13(17-9-10)18-14(22)16-7-8-21-19-11-3-1-2-4-12(11)20-21/h1-6,9H,7-8H2,(H2,16,17,18,22)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2133
PNG
(3-[2-(2-cyano-6-fluoro-3-methoxyphenyl)ethyl]-1-(5...)
Show SMILES COc1ccc(F)c(CCNC(=S)Nc2ccc(cn2)C#N)c1C#N
Show InChI InChI=1S/C17H14FN5OS/c1-24-15-4-3-14(18)12(13(15)9-20)6-7-21-17(25)23-16-5-2-11(8-19)10-22-16/h2-5,10H,6-7H2,1H3,(H2,21,22,23,25)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2138
PNG
(1-(5-bromopyridin-2-yl)-3-[2-(2,3-difluoro-6-metho...)
Show SMILES COc1ccc(F)c(F)c1CCNC(=S)Nc1ccc(Br)cn1
Show InChI InChI=1S/C15H14BrF2N3OS/c1-22-12-4-3-11(17)14(18)10(12)6-7-19-15(23)21-13-5-2-9(16)8-20-13/h2-5,8H,6-7H2,1H3,(H2,19,20,21,23)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50072047
PNG
(4-(2-Acetylamino-3-carboxy-propionylamino)-4-[1-((...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C20H30N4O11/c1-8(2)16(19(33)23-12-7-15(30)35-20(12)34)24-17(31)10(4-5-13(26)27)22-18(32)11(6-14(28)29)21-9(3)25/h8,10-12,16,20,34H,4-7H2,1-3H3,(H,21,25)(H,22,32)(H,23,33)(H,24,31)(H,26,27)(H,28,29)/t10-,11-,12-,16-,20?/m0/s1
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Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound required against Caspase-3 enzyme compared to acylated dipeptides


Bioorg Med Chem Lett 12: 2973-5 (2002)


BindingDB Entry DOI: 10.7270/Q24M93VX
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50119245
PNG
(4-(2-Acetylamino-2-carboxy-acetylamino)-4-[1-(2-hy...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(C)=O)C(O)=O)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C19H28N4O11/c1-7(2)13(16(29)22-10-6-12(27)34-19(10)33)23-15(28)9(4-5-11(25)26)21-17(30)14(18(31)32)20-8(3)24/h7,9-10,13-14,19,33H,4-6H2,1-3H3,(H,20,24)(H,21,30)(H,22,29)(H,23,28)(H,25,26)(H,31,32)/t9-,10-,13-,14+,19?/m0/s1
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Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound required against Caspase-3 compared to acylated dipeptides


Bioorg Med Chem Lett 12: 2969-71 (2002)


BindingDB Entry DOI: 10.7270/Q289157S
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (Human))
BDBM50119267
PNG
(4-[1-(2-Hydroxy-5-oxo-tetrahydro-furan-3-ylcarbamo...)
Show SMILES CC(C)CC(NC(=O)[C@H](CCC(O)=O)Oc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C25H30N2O8/c1-14(2)12-17(23(31)27-18-13-22(30)35-25(18)33)26-24(32)20(10-11-21(28)29)34-19-9-5-7-15-6-3-4-8-16(15)19/h3-9,14,17-18,20,25,33H,10-13H2,1-2H3,(H,26,32)(H,27,31)(H,28,29)/t17?,18-,20-,25?/m0/s1
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Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Caspase-6


Bioorg Med Chem Lett 12: 2973-5 (2002)


BindingDB Entry DOI: 10.7270/Q24M93VX
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50119267
PNG
(4-[1-(2-Hydroxy-5-oxo-tetrahydro-furan-3-ylcarbamo...)
Show SMILES CC(C)CC(NC(=O)[C@H](CCC(O)=O)Oc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C25H30N2O8/c1-14(2)12-17(23(31)27-18-13-22(30)35-25(18)33)26-24(32)20(10-11-21(28)29)34-19-9-5-7-15-6-3-4-8-16(15)19/h3-9,14,17-18,20,25,33H,10-13H2,1-2H3,(H,26,32)(H,27,31)(H,28,29)/t17?,18-,20-,25?/m0/s1
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Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Caspase-3


Bioorg Med Chem Lett 12: 2973-5 (2002)


BindingDB Entry DOI: 10.7270/Q24M93VX
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2149
PNG
(1-(5-chloropyridin-2-yl)-3-[2-(3-fluorofuran-2-yl)...)
Show SMILES Fc1ccoc1CCNC(=S)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C12H11ClFN3OS/c13-8-1-2-11(16-7-8)17-12(19)15-5-3-10-9(14)4-6-18-10/h1-2,4,6-7H,3,5H2,(H2,15,16,17,19)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2124
PNG
(1-(5-bromopyridin-2-yl)-3-[2-(3-ethoxy-2,6-difluor...)
Show SMILES CCOc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1F
Show InChI InChI=1S/C16H16BrF2N3OS/c1-2-23-13-5-4-12(18)11(15(13)19)7-8-20-16(24)22-14-6-3-10(17)9-21-14/h3-6,9H,2,7-8H2,1H3,(H2,20,21,22,24)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2125
PNG
(1-(5-bromopyridin-2-yl)-3-{2-[2,6-difluoro-3-(meth...)
Show SMILES COCc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1F
Show InChI InChI=1S/C16H16BrF2N3OS/c1-23-9-10-2-4-13(18)12(15(10)19)6-7-20-16(24)22-14-5-3-11(17)8-21-14/h2-5,8H,6-7,9H2,1H3,(H2,20,21,22,24)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (Y181C)


(Human immunodeficiency virus type 1)
BDBM2138
PNG
(1-(5-bromopyridin-2-yl)-3-[2-(2,3-difluoro-6-metho...)
Show SMILES COc1ccc(F)c(F)c1CCNC(=S)Nc1ccc(Br)cn1
Show InChI InChI=1S/C15H14BrF2N3OS/c1-22-12-4-3-11(17)14(18)10(12)6-7-19-15(23)21-13-5-2-9(16)8-20-13/h2-5,8H,6-7H2,1H3,(H2,19,20,21,23)
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Lilly Research Laboratories



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2128
PNG
(3-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-1-(5...)
Show SMILES CCOc1ccc(F)c(CCNC(=S)Nc2ccc(cn2)C#N)c1Cl
Show InChI InChI=1S/C17H16ClFN4OS/c1-2-24-14-5-4-13(19)12(16(14)18)7-8-21-17(25)23-15-6-3-11(9-20)10-22-15/h3-6,10H,2,7-8H2,1H3,(H2,21,22,23,25)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2129
PNG
(1-(4-chloro-1,2-dihydropyridazin-1-yl)-3-[2-(2-chl...)
Show SMILES CCOc1ccc(F)c(CCNC(=S)NN2C=CC(Cl)C=N2)c1Cl |c:16,20|
Show InChI InChI=1S/C15H17Cl2FN4OS/c1-2-23-13-4-3-12(18)11(14(13)17)5-7-19-15(24)21-22-8-6-10(16)9-20-22/h3-4,6,8-10H,2,5,7H2,1H3,(H2,19,21,24)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2134
PNG
(1-(4-chloro-1,2-dihydropyridazin-1-yl)-3-[2-(2-cya...)
Show SMILES COc1ccc(F)c(CCNC(=S)NN2C=CC(Cl)C=N2)c1C#N |c:15,19|
Show InChI InChI=1S/C15H15ClFN5OS/c1-23-14-3-2-13(17)11(12(14)8-18)4-6-19-15(24)21-22-7-5-10(16)9-20-22/h2-3,5,7,9-10H,4,6H2,1H3,(H2,19,21,24)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2135
PNG
(1-(5-chloropyridin-2-yl)-3-[2-(2,5-dimethoxyphenyl...)
Show SMILES COc1ccc(OC)c(CCNC(=S)Nc2ccc(Cl)cn2)c1
Show InChI InChI=1S/C16H18ClN3O2S/c1-21-13-4-5-14(22-2)11(9-13)7-8-18-16(23)20-15-6-3-12(17)10-19-15/h3-6,9-10H,7-8H2,1-2H3,(H2,18,19,20,23)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2137
PNG
(1-(5-bromopyridin-2-yl)-3-[2-(6-ethoxy-2,3-difluor...)
Show SMILES CCOc1ccc(F)c(F)c1CCNC(=S)Nc1ccc(Br)cn1
Show InChI InChI=1S/C16H16BrF2N3OS/c1-2-23-13-5-4-12(18)15(19)11(13)7-8-20-16(24)22-14-6-3-10(17)9-21-14/h3-6,9H,2,7-8H2,1H3,(H2,20,21,22,24)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2140
PNG
(1-(5-chloropyridin-2-yl)-3-[2-(3-ethoxy-2-fluoro-6...)
Show SMILES CCOc1ccc(OC)c(CCNC(=S)Nc2ccc(Cl)cn2)c1F
Show InChI InChI=1S/C17H19ClFN3O2S/c1-3-24-14-6-5-13(23-2)12(16(14)19)8-9-20-17(25)22-15-7-4-11(18)10-21-15/h4-7,10H,3,8-9H2,1-2H3,(H2,20,21,22,25)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2157
PNG
(3-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-1-(5...)
Show SMILES CCOc1ccc(F)c(CCNC(=S)Nc2ccc(Cl)cn2)c1Cl
Show InChI InChI=1S/C16H16Cl2FN3OS/c1-2-23-13-5-4-12(19)11(15(13)18)7-8-20-16(24)22-14-6-3-10(17)9-21-14/h3-6,9H,2,7-8H2,1H3,(H2,20,21,22,24)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1893
PNG
(3-(5-bromopyridin-2-yl)-1-[2-(2-ethoxy-6-fluorophe...)
Show SMILES CCOc1cccc(F)c1CCNC(=S)Nc1ccc(Br)cn1
Show InChI InChI=1S/C16H17BrFN3OS/c1-2-22-14-5-3-4-13(18)12(14)8-9-19-16(23)21-15-7-6-11(17)10-20-15/h3-7,10H,2,8-9H2,1H3,(H2,19,20,21,23)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2123
PNG
(1-(5-bromopyridin-2-yl)-3-[2-(2,6-difluoro-3-metho...)
Show SMILES COc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1F
Show InChI InChI=1S/C15H14BrF2N3OS/c1-22-12-4-3-11(17)10(14(12)18)6-7-19-15(23)21-13-5-2-9(16)8-20-13/h2-5,8H,6-7H2,1H3,(H2,19,20,21,23)
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Lilly Research Laboratories



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 39: 4261-74 (1996)


Article DOI: 10.1021/jm950639r
BindingDB Entry DOI: 10.7270/Q2542KSN
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50119218
PNG
(4-Benzyloxycarbonylamino-4-[1-(2-hydroxy-5-oxo-tet...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C23H31N3O9/c1-13(2)10-16(21(31)25-17-11-19(29)35-22(17)32)24-20(30)15(8-9-18(27)28)26-23(33)34-12-14-6-4-3-5-7-14/h3-7,13,15-17,22,32H,8-12H2,1-2H3,(H,24,30)(H,25,31)(H,26,33)(H,27,28)/t15-,16-,17-,22?/m0/s1
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Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound required against Caspase-1 compared to acylated dipeptides


Bioorg Med Chem Lett 12: 2969-71 (2002)


BindingDB Entry DOI: 10.7270/Q289157S
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50119218
PNG
(4-Benzyloxycarbonylamino-4-[1-(2-hydroxy-5-oxo-tet...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C23H31N3O9/c1-13(2)10-16(21(31)25-17-11-19(29)35-22(17)32)24-20(30)15(8-9-18(27)28)26-23(33)34-12-14-6-4-3-5-7-14/h3-7,13,15-17,22,32H,8-12H2,1-2H3,(H,24,30)(H,25,31)(H,26,33)(H,27,28)/t15-,16-,17-,22?/m0/s1
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Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound required against Caspase-1 enzyme compared to acylated dipeptides


Bioorg Med Chem Lett 12: 2973-5 (2002)


BindingDB Entry DOI: 10.7270/Q24M93VX
More data for this
Ligand-Target Pair
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