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Compile Data Set for Download or QSAR

Found 199 hits with Last Name = 'wyss' and Initial = 'd'   
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
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM25771
PNG
(1-hydroxy-2-naphthoic acid;4-[1-hydroxy-2-[6-(4-ph...)
Show SMILES OCc1cc(ccc1O)C(O)CNCCCCCCOCCCCc1ccccc1
Show InChI InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2
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0.390n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]cyanopindolol from human recombinant beta2 adrenergic receptor expressed in CHO cells by filtration assay


J Med Chem 53: 3675-84 (2010)


Article DOI: 10.1021/jm100068m
BindingDB Entry DOI: 10.7270/Q27H1JRT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50318156
PNG
(CHEMBL1094785 | carmoterol)
Show SMILES COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1 |r|
Show InChI InChI=1S/C21H24N2O4/c1-13(11-14-3-5-15(27-2)6-4-14)22-12-19(25)16-7-9-18(24)21-17(16)8-10-20(26)23-21/h3-10,13,19,22,24-25H,11-12H2,1-2H3,(H,23,26)/t13-,19+/m1/s1
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3.20n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]cyanopindolol from human recombinant beta2 adrenergic receptor expressed in CHO cells by filtration assay


J Med Chem 53: 3675-84 (2010)


Article DOI: 10.1021/jm100068m
BindingDB Entry DOI: 10.7270/Q27H1JRT
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50151720
PNG
(ARFORMOTEROL TARTRATE | CHEMBL1363 | CHEMBL605993 ...)
Show SMILES COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1 |r|
Show InChI InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m1/s1
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23n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]cyanopindolol from human recombinant beta2 adrenergic receptor expressed in CHO cells by filtration assay


J Med Chem 53: 3675-84 (2010)


Article DOI: 10.1021/jm100068m
BindingDB Entry DOI: 10.7270/Q27H1JRT
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50318159
PNG
(8-Hydroxy-5-[(R)-1-hydroxy-2-(5,6-diethylindan-2-y...)
Show SMILES CCc1cc2CC(Cc2cc1CC)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/t22-/m0/s1
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76n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]cyanopindolol from human recombinant beta2 adrenergic receptor expressed in CHO cells by filtration assay


J Med Chem 53: 3675-84 (2010)


Article DOI: 10.1021/jm100068m
BindingDB Entry DOI: 10.7270/Q27H1JRT
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50318157
PNG
(8-Hydroxy-5-[(R)-1-hydroxy-2-(5,6-di-n-butylindan-...)
Show SMILES CCCCc1cc2CC(Cc2cc1CCCC)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1S/C28H36N2O3/c1-3-5-7-18-13-20-15-22(16-21(20)14-19(18)8-6-4-2)29-17-26(32)23-9-11-25(31)28-24(23)10-12-27(33)30-28/h9-14,22,26,29,31-32H,3-8,15-17H2,1-2H3,(H,30,33)/t26-/m0/s1
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112n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]cyanopindolol from human recombinant beta2 adrenergic receptor expressed in CHO cells by filtration assay


J Med Chem 53: 3675-84 (2010)


Article DOI: 10.1021/jm100068m
BindingDB Entry DOI: 10.7270/Q27H1JRT
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50318158
PNG
(8-Hydroxy-5-[(R)-1-hydroxy-2-(5,6-di-n-propylindan...)
Show SMILES CCCc1cc2CC(Cc2cc1CCC)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1S/C26H32N2O3/c1-3-5-16-11-18-13-20(14-19(18)12-17(16)6-4-2)27-15-24(30)21-7-9-23(29)26-22(21)8-10-25(31)28-26/h7-12,20,24,27,29-30H,3-6,13-15H2,1-2H3,(H,28,31)/t24-/m0/s1
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119n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]cyanopindolol from human recombinant beta2 adrenergic receptor expressed in CHO cells by filtration assay


J Med Chem 53: 3675-84 (2010)


Article DOI: 10.1021/jm100068m
BindingDB Entry DOI: 10.7270/Q27H1JRT
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50318161
PNG
(8-Hydroxy-5-[(R)-1-hydroxy-2-(indan-2-ylamino)-eth...)
Show SMILES O[C@@H](CNC1Cc2ccccc2C1)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1S/C20H20N2O3/c23-17-7-5-15(16-6-8-19(25)22-20(16)17)18(24)11-21-14-9-12-3-1-2-4-13(12)10-14/h1-8,14,18,21,23-24H,9-11H2,(H,22,25)/t18-/m0/s1
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218n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]cyanopindolol from human recombinant beta2 adrenergic receptor expressed in CHO cells by filtration assay


J Med Chem 53: 3675-84 (2010)


Article DOI: 10.1021/jm100068m
BindingDB Entry DOI: 10.7270/Q27H1JRT
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50318155
PNG
(8-Hydroxy-5-[(R)-1-hydroxy-2-(5,6-dimethoxyindan-2...)
Show SMILES COc1cc2CC(Cc2cc1OC)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1S/C22H24N2O5/c1-28-19-9-12-7-14(8-13(12)10-20(19)29-2)23-11-18(26)15-3-5-17(25)22-16(15)4-6-21(27)24-22/h3-6,9-10,14,18,23,25-26H,7-8,11H2,1-2H3,(H,24,27)/t18-/m0/s1
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342n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]cyanopindolol from human recombinant beta2 adrenergic receptor expressed in CHO cells by filtration assay


J Med Chem 53: 3675-84 (2010)


Article DOI: 10.1021/jm100068m
BindingDB Entry DOI: 10.7270/Q27H1JRT
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50318160
PNG
(8-Hydroxy-5-[(R)-1-hydroxy-2-(5,6-dimethylindan-2-...)
Show SMILES Cc1cc2CC(Cc2cc1C)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1S/C22H24N2O3/c1-12-7-14-9-16(10-15(14)8-13(12)2)23-11-20(26)17-3-5-19(25)22-18(17)4-6-21(27)24-22/h3-8,16,20,23,25-26H,9-11H2,1-2H3,(H,24,27)/t20-/m0/s1
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522n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]cyanopindolol from human recombinant beta2 adrenergic receptor expressed in CHO cells by filtration assay


J Med Chem 53: 3675-84 (2010)


Article DOI: 10.1021/jm100068m
BindingDB Entry DOI: 10.7270/Q27H1JRT
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50318154
PNG
(8-Hydroxy-5-[(R)-1-hydroxy-2-(4,7-diethylindan-2-y...)
Show SMILES CCc1ccc(CC)c2CC(Cc12)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1S/C24H28N2O3/c1-3-14-5-6-15(4-2)20-12-16(11-19(14)20)25-13-22(28)17-7-9-21(27)24-18(17)8-10-23(29)26-24/h5-10,16,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/t22-/m0/s1
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692n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]cyanopindolol from human recombinant beta2 adrenergic receptor expressed in CHO cells by filtration assay


J Med Chem 53: 3675-84 (2010)


Article DOI: 10.1021/jm100068m
BindingDB Entry DOI: 10.7270/Q27H1JRT
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50300228
PNG
((2E,5R)-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)...)
Show SMILES CN1C(N)=N[C@](CCC2CCCCC2)(CC2CCCCC2)C1=O |r,c:3|
Show InChI InChI=1S/C19H33N3O/c1-22-17(23)19(21-18(22)20,14-16-10-6-3-7-11-16)13-12-15-8-4-2-5-9-15/h15-16H,2-14H2,1H3,(H2,20,21)/t19-/m1/s1
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740n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin D preincubated for 30 mins


J Med Chem 53: 951-65 (2010)


Article DOI: 10.1021/jm901408p
BindingDB Entry DOI: 10.7270/Q26W9B4S
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145828
PNG
(2-(4-{3-[(S)-1-Carboxy-2-(4-hydroxy-3,5-diiodo-phe...)
Show SMILES OC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OCCCOc1ccc(cc1)C(=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C27H23I2NO9/c28-20-12-15(13-21(29)24(20)32)14-22(26(35)36)30-27(37)39-11-3-10-38-17-8-6-16(7-9-17)23(31)18-4-1-2-5-19(18)25(33)34/h1-2,4-9,12-13,22,32H,3,10-11,14H2,(H,30,37)(H,33,34)(H,35,36)/t22-/m0/s1
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800n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145844
PNG
(2-(4-{3-[(S)-1-tert-Butoxycarbonyl-2-(4-hydroxy-3,...)
Show SMILES CC(C)(C)OC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OCCCOc1ccc(cc1)C(=O)c1ccccc1C(=O)OC(C)(C)C
Show InChI InChI=1S/C35H39I2NO9/c1-34(2,3)46-31(41)25-11-8-7-10-24(25)29(39)22-12-14-23(15-13-22)44-16-9-17-45-33(43)38-28(32(42)47-35(4,5)6)20-21-18-26(36)30(40)27(37)19-21/h7-8,10-15,18-19,28,40H,9,16-17,20H2,1-6H3,(H,38,43)/t28-/m0/s1
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1.00E+3n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM25769
PNG
(4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxym...)
Show SMILES CC(C)(C)NCC(O)c1ccc(O)c(CO)c1
Show InChI InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
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1.83E+3n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]cyanopindolol from human recombinant beta2 adrenergic receptor expressed in CHO cells by filtration assay


J Med Chem 53: 3675-84 (2010)


Article DOI: 10.1021/jm100068m
BindingDB Entry DOI: 10.7270/Q27H1JRT
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50318153
PNG
((2S,3S,4S,5R,6S)-6-(5-((R)-2-(5,6-diethyl-2,3-dihy...)
Show SMILES CCc1cc2CC(Cc2cc1CC)NC[C@H](O)c1ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1S/C30H36N2O9/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)31-13-21(33)19-5-7-22(24-20(19)6-8-23(34)32-24)40-30-27(37)25(35)26(36)28(41-30)29(38)39/h5-10,18,21,25-28,30-31,33,35-37H,3-4,11-13H2,1-2H3,(H,32,34)(H,38,39)/t21-,25-,26-,27+,28-,30+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]cyanopindolol from human recombinant beta2 adrenergic receptor expressed in CHO cells by filtration assay


J Med Chem 53: 3675-84 (2010)


Article DOI: 10.1021/jm100068m
BindingDB Entry DOI: 10.7270/Q27H1JRT
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145820
PNG
(3-(4-Hydroxy-3,5-diiodo-phenyl)-propionic acid | C...)
Show SMILES OC(=O)CCc1cc(I)c(O)c(I)c1
Show InChI InChI=1S/C9H8I2O3/c10-6-3-5(1-2-8(12)13)4-7(11)9(6)14/h3-4,14H,1-2H2,(H,12,13)
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8.00E+4n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145823
PNG
(3-(4-Hydroxy-3,5-diiodo-phenyl)-3-phenyl-propionic...)
Show SMILES OC(=O)CC(c1ccccc1)c1cc(I)c(O)c(I)c1
Show InChI InChI=1S/C15H12I2O3/c16-12-6-10(7-13(17)15(12)20)11(8-14(18)19)9-4-2-1-3-5-9/h1-7,11,20H,8H2,(H,18,19)
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1.00E+5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145804
PNG
(3-(4-Hydroxy-3,5-diiodo-phenyl)-2-phenyl-propionic...)
Show SMILES OC(=O)C(Cc1cc(I)c(O)c(I)c1)c1ccccc1
Show InChI InChI=1S/C15H12I2O3/c16-12-7-9(8-13(17)14(12)18)6-11(15(19)20)10-4-2-1-3-5-10/h1-5,7-8,11,18H,6H2,(H,19,20)
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1.40E+5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145815
PNG
(4-(4-Hydroxy-3,5-diiodo-phenyl)-butyric acid | CHE...)
Show SMILES OC(=O)CCCc1cc(I)c(O)c(I)c1
Show InChI InChI=1S/C10H10I2O3/c11-7-4-6(2-1-3-9(13)14)5-8(12)10(7)15/h4-5,15H,1-3H2,(H,13,14)
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1.80E+5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145808
PNG
((R)-2-Acetylamino-3-(4-hydroxy-3,5-diiodo-phenyl)-...)
Show SMILES CC(=O)N[C@H](Cc1cc(I)c(O)c(I)c1)C(O)=O
Show InChI InChI=1S/C11H11I2NO4/c1-5(15)14-9(11(17)18)4-6-2-7(12)10(16)8(13)3-6/h2-3,9,16H,4H2,1H3,(H,14,15)(H,17,18)/t9-/m1/s1
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2.10E+5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145825
PNG
((R)-2-tert-Butoxycarbonylamino-3-(4-hydroxy-3,5-di...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1cc(I)c(O)c(I)c1)C(O)=O
Show InChI InChI=1S/C14H17I2NO5/c1-14(2,3)22-13(21)17-10(12(19)20)6-7-4-8(15)11(18)9(16)5-7/h4-5,10,18H,6H2,1-3H3,(H,17,21)(H,19,20)/t10-/m1/s1
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2.60E+5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145833
PNG
((S)-2-tert-Butoxycarbonylamino-3-(4-hydroxy-3,5-di...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(O)=O
Show InChI InChI=1S/C14H17I2NO5/c1-14(2,3)22-13(21)17-10(12(19)20)6-7-4-8(15)11(18)9(16)5-7/h4-5,10,18H,6H2,1-3H3,(H,17,21)(H,19,20)/t10-/m0/s1
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3.10E+5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145835
PNG
(4-Hydroxy-3,5-diiodo-benzoic acid | CHEMBL83650)
Show SMILES OC(=O)c1cc(I)c(O)c(I)c1
Show InChI InChI=1S/C7H4I2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)
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6.00E+5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145827
PNG
(CHEMBL311209 | N-[(4-methylbenzene)sulfonamido]ben...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NNC(=S)c1ccccc1
Show InChI InChI=1S/C14H14N2O2S2/c1-11-7-9-13(10-8-11)20(17,18)16-15-14(19)12-5-3-2-4-6-12/h2-10,16H,1H3,(H,15,19)
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6.50E+5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(GUINEA PIG)
BDBM50318156
PNG
(CHEMBL1094785 | carmoterol)
Show SMILES COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1 |r|
Show InChI InChI=1S/C21H24N2O4/c1-13(11-14-3-5-15(27-2)6-4-14)22-12-19(25)16-7-9-18(24)21-17(16)8-10-20(26)23-21/h3-10,13,19,22,24-25H,11-12H2,1-2H3,(H,23,26)/t13-,19+/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Agonist activity at beta2 adrenergic receptor in guinea pig tracheal strip assessed as inhibition of electrically-induced bronchocontractile response...


J Med Chem 53: 3675-84 (2010)


Article DOI: 10.1021/jm100068m
BindingDB Entry DOI: 10.7270/Q27H1JRT
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(GUINEA PIG)
BDBM50151720
PNG
(ARFORMOTEROL TARTRATE | CHEMBL1363 | CHEMBL605993 ...)
Show SMILES COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1 |r|
Show InChI InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Agonist activity at beta2 adrenergic receptor in guinea pig tracheal strip assessed as inhibition of electrically-induced bronchocontractile response...


J Med Chem 53: 3675-84 (2010)


Article DOI: 10.1021/jm100068m
BindingDB Entry DOI: 10.7270/Q27H1JRT
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(GUINEA PIG)
BDBM50318161
PNG
(8-Hydroxy-5-[(R)-1-hydroxy-2-(indan-2-ylamino)-eth...)
Show SMILES O[C@@H](CNC1Cc2ccccc2C1)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1S/C20H20N2O3/c23-17-7-5-15(16-6-8-19(25)22-20(16)17)18(24)11-21-14-9-12-3-1-2-4-13(12)10-14/h1-8,14,18,21,23-24H,9-11H2,(H,22,25)/t18-/m0/s1
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n/an/a 0.830n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Agonist activity at beta2 adrenergic receptor in guinea pig tracheal strip assessed as inhibition of electrically-induced bronchocontractile response...


J Med Chem 53: 3675-84 (2010)


Article DOI: 10.1021/jm100068m
BindingDB Entry DOI: 10.7270/Q27H1JRT
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(GUINEA PIG)
BDBM50318155
PNG
(8-Hydroxy-5-[(R)-1-hydroxy-2-(5,6-dimethoxyindan-2...)
Show SMILES COc1cc2CC(Cc2cc1OC)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1S/C22H24N2O5/c1-28-19-9-12-7-14(8-13(12)10-20(19)29-2)23-11-18(26)15-3-5-17(25)22-16(15)4-6-21(27)24-22/h3-6,9-10,14,18,23,25-26H,7-8,11H2,1-2H3,(H,24,27)/t18-/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Agonist activity at beta2 adrenergic receptor in guinea pig tracheal strip assessed as inhibition of electrically-induced bronchocontractile response...


J Med Chem 53: 3675-84 (2010)


Article DOI: 10.1021/jm100068m
BindingDB Entry DOI: 10.7270/Q27H1JRT
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(GUINEA PIG)
BDBM25771
PNG
(1-hydroxy-2-naphthoic acid;4-[1-hydroxy-2-[6-(4-ph...)
Show SMILES OCc1cc(ccc1O)C(O)CNCCCCCCOCCCCc1ccccc1
Show InChI InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2
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n/an/a 3.5n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Agonist activity at beta2 adrenergic receptor in guinea pig tracheal strip assessed as inhibition of electrically-induced bronchocontractile response...


J Med Chem 53: 3675-84 (2010)


Article DOI: 10.1021/jm100068m
BindingDB Entry DOI: 10.7270/Q27H1JRT
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(GUINEA PIG)
BDBM50318159
PNG
(8-Hydroxy-5-[(R)-1-hydroxy-2-(5,6-diethylindan-2-y...)
Show SMILES CCc1cc2CC(Cc2cc1CC)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/t22-/m0/s1
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n/an/a 7.90n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Agonist activity at beta2 adrenergic receptor in guinea pig tracheal strip assessed as inhibition of electrically-induced bronchocontractile response...


J Med Chem 53: 3675-84 (2010)


Article DOI: 10.1021/jm100068m
BindingDB Entry DOI: 10.7270/Q27H1JRT
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50066461
PNG
(CHEMBL326408 | {(S)-1-[N'-[(2S,3S)-2-Hydroxy-3-((S...)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1cncs1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C
Show InChI InChI=1S/C35H48N6O7S/c1-22(2)29(38-33(45)47-6)31(43)37-26(17-23-11-9-8-10-12-23)27(42)20-41(40-32(44)30(35(3,4)5)39-34(46)48-7)19-24-13-15-25(16-14-24)28-18-36-21-49-28/h8-16,18,21-22,26-27,29-30,42H,17,19-20H2,1-7H3,(H,37,43)(H,38,45)(H,39,46)(H,40,44)/t26-,27-,29-,30+/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Ciba-Geigy AG

Curated by ChEMBL


Assay Description
The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.


J Med Chem 41: 3387-401 (1998)


Article DOI: 10.1021/jm970873c
BindingDB Entry DOI: 10.7270/Q2H1315D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50066474
PNG
(((S)-1-{(1S,2S)-1-Benzyl-2-hydroxy-3-[N'-((S)-2-me...)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)NN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccc(cc1)-c1cncs1
Show InChI InChI=1S/C35H48N6O7S/c1-22(2)29(38-33(45)47-6)31(43)40-41(19-24-13-15-25(16-14-24)28-18-36-21-49-28)20-27(42)26(17-23-11-9-8-10-12-23)37-32(44)30(35(3,4)5)39-34(46)48-7/h8-16,18,21-22,26-27,29-30,42H,17,19-20H2,1-7H3,(H,37,44)(H,38,45)(H,39,46)(H,40,43)/t26-,27-,29-,30+/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Ciba-Geigy AG

Curated by ChEMBL


Assay Description
The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.


J Med Chem 41: 3387-401 (1998)


Article DOI: 10.1021/jm970873c
BindingDB Entry DOI: 10.7270/Q2H1315D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50066462
PNG
(CHEMBL326347 | {(S)-1-[N'-[(2S,3S)-2-Hydroxy-3-((S...)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CCC(C)C)NC(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C29H49N5O7/c1-18(2)14-15-34(33-27(37)25(20(5)6)32-29(39)41-8)17-23(35)22(16-21-12-10-9-11-13-21)30-26(36)24(19(3)4)31-28(38)40-7/h9-13,18-20,22-25,35H,14-17H2,1-8H3,(H,30,36)(H,31,38)(H,32,39)(H,33,37)/t22-,23-,24-,25-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Ciba-Geigy AG

Curated by ChEMBL


Assay Description
The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.


J Med Chem 41: 3387-401 (1998)


Article DOI: 10.1021/jm970873c
BindingDB Entry DOI: 10.7270/Q2H1315D
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(GUINEA PIG)
BDBM25769
PNG
(4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxym...)
Show SMILES CC(C)(C)NCC(O)c1ccc(O)c(CO)c1
Show InChI InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
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n/an/a 17n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Agonist activity at beta2 adrenergic receptor in guinea pig tracheal strip assessed as inhibition of electrically-induced bronchocontractile response...


J Med Chem 53: 3675-84 (2010)


Article DOI: 10.1021/jm100068m
BindingDB Entry DOI: 10.7270/Q27H1JRT
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50066473
PNG
(CHEMBL325900 | {(S)-1-[N'-[(2S,3S)-2-Hydroxy-3-((S...)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1nccs1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C
Show InChI InChI=1S/C35H48N6O7S/c1-22(2)28(38-33(45)47-6)30(43)37-26(19-23-11-9-8-10-12-23)27(42)21-41(40-31(44)29(35(3,4)5)39-34(46)48-7)20-24-13-15-25(16-14-24)32-36-17-18-49-32/h8-18,22,26-29,42H,19-21H2,1-7H3,(H,37,43)(H,38,45)(H,39,46)(H,40,44)/t26-,27-,28-,29+/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Ciba-Geigy AG

Curated by ChEMBL


Assay Description
The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.


J Med Chem 41: 3387-401 (1998)


Article DOI: 10.1021/jm970873c
BindingDB Entry DOI: 10.7270/Q2H1315D
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(GUINEA PIG)
BDBM50318158
PNG
(8-Hydroxy-5-[(R)-1-hydroxy-2-(5,6-di-n-propylindan...)
Show SMILES CCCc1cc2CC(Cc2cc1CCC)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1S/C26H32N2O3/c1-3-5-16-11-18-13-20(14-19(18)12-17(16)6-4-2)27-15-24(30)21-7-9-23(29)26-22(21)8-10-25(31)28-26/h7-12,20,24,27,29-30H,3-6,13-15H2,1-2H3,(H,28,31)/t24-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Agonist activity at beta2 adrenergic receptor in guinea pig tracheal strip assessed as inhibition of electrically-induced bronchocontractile response...


J Med Chem 53: 3675-84 (2010)


Article DOI: 10.1021/jm100068m
BindingDB Entry DOI: 10.7270/Q27H1JRT
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50066476
PNG
(CHEMBL333386 | {(S)-1-[N'-[(2S,3S)-2-Hydroxy-3-((S...)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C
Show InChI InChI=1S/C37H50N6O7/c1-24(2)31(40-35(47)49-6)33(45)39-29(21-25-13-9-8-10-14-25)30(44)23-43(42-34(46)32(37(3,4)5)41-36(48)50-7)22-26-16-18-27(19-17-26)28-15-11-12-20-38-28/h8-20,24,29-32,44H,21-23H2,1-7H3,(H,39,45)(H,40,47)(H,41,48)(H,42,46)/t29-,30-,31-,32+/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Ciba-Geigy AG

Curated by ChEMBL


Assay Description
The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.


J Med Chem 41: 3387-401 (1998)


Article DOI: 10.1021/jm970873c
BindingDB Entry DOI: 10.7270/Q2H1315D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50066459
PNG
(((S)-1-{(1S,2S)-1-Benzyl-3-[N'-((S)-2-ethoxycarbon...)
Show SMILES CCOC(=O)N[C@@H](C(C)C)C(=O)NN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccc(cc1)-c1cncs1
Show InChI InChI=1S/C36H50N6O7S/c1-8-49-35(47)39-30(23(2)3)32(44)41-42(20-25-14-16-26(17-15-25)29-19-37-22-50-29)21-28(43)27(18-24-12-10-9-11-13-24)38-33(45)31(36(4,5)6)40-34(46)48-7/h9-17,19,22-23,27-28,30-31,43H,8,18,20-21H2,1-7H3,(H,38,45)(H,39,47)(H,40,46)(H,41,44)/t27-,28-,30-,31+/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Ciba-Geigy AG

Curated by ChEMBL


Assay Description
The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.


J Med Chem 41: 3387-401 (1998)


Article DOI: 10.1021/jm970873c
BindingDB Entry DOI: 10.7270/Q2H1315D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM13934
PNG
(Atazanavir | BMS 232632 | CGP 73547 | CHEMBL1163 |...)
Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1
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n/an/a 26n/an/an/an/an/an/a



Ciba-Geigy AG

Curated by ChEMBL


Assay Description
The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.


J Med Chem 41: 3387-401 (1998)


Article DOI: 10.1021/jm970873c
BindingDB Entry DOI: 10.7270/Q2H1315D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50066475
PNG
(((S)-1-{N'-[(2S,3S)-2-Hydroxy-3-((S)-2-methoxycarb...)
Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1nnn(C)n1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C35H51N9O7/c1-34(2,3)27(37-32(48)50-8)30(46)36-25(19-22-13-11-10-12-14-22)26(45)21-44(41-31(47)28(35(4,5)6)38-33(49)51-9)20-23-15-17-24(18-16-23)29-39-42-43(7)40-29/h10-18,25-28,45H,19-21H2,1-9H3,(H,36,46)(H,37,48)(H,38,49)(H,41,47)/t25-,26-,27+,28+/m0/s1
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n/an/a 27n/an/an/an/an/an/a



Ciba-Geigy AG

Curated by ChEMBL


Assay Description
The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.


J Med Chem 41: 3387-401 (1998)


Article DOI: 10.1021/jm970873c
BindingDB Entry DOI: 10.7270/Q2H1315D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50300237
PNG
((R)-5-(2-Cyclohexylethyl)-5-(cyclohexylmethyl)-3-[...)
Show SMILES CCC[C@H]1CN(Cc2ccc(CN3C(N)=NC(CCC4CCCCC4)(CC4CCCCC4)C3=O)cc2)C(=O)N1 |r,c:14|
Show InChI InChI=1S/C32H49N5O2/c1-2-9-28-23-36(31(39)34-28)21-26-14-16-27(17-15-26)22-37-29(38)32(35-30(37)33,20-25-12-7-4-8-13-25)19-18-24-10-5-3-6-11-24/h14-17,24-25,28H,2-13,18-23H2,1H3,(H2,33,35)(H,34,39)/t28-,32?/m0/s1
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n/an/a 27n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 mediated human Swedish amyloid precursor protein peptide hydrolysis by HTRF assay


J Med Chem 53: 951-65 (2010)


Article DOI: 10.1021/jm901408p
BindingDB Entry DOI: 10.7270/Q26W9B4S
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50066472
PNG
(((S)-1-{(1S,2S)-1-Benzyl-2-hydroxy-3-[N'-((S)-2-me...)
Show SMILES CCC(C)[C@H](NC(=O)OC)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C37H50N6O7/c1-7-25(4)33(41-37(48)50-6)34(45)39-30(21-26-13-9-8-10-14-26)31(44)23-43(42-35(46)32(24(2)3)40-36(47)49-5)22-27-16-18-28(19-17-27)29-15-11-12-20-38-29/h8-20,24-25,30-33,44H,7,21-23H2,1-6H3,(H,39,45)(H,40,47)(H,41,48)(H,42,46)/t25?,30-,31-,32-,33-/m0/s1
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n/an/a 28n/an/an/an/an/an/a



Ciba-Geigy AG

Curated by ChEMBL


Assay Description
The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.


J Med Chem 41: 3387-401 (1998)


Article DOI: 10.1021/jm970873c
BindingDB Entry DOI: 10.7270/Q2H1315D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50066468
PNG
(CHEMBL324521 | {(S)-1-[N'-[(2S,3S)-2-Hydroxy-3-((S...)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C36H48N6O7/c1-23(2)31(39-35(46)48-5)33(44)38-29(20-25-12-8-7-9-13-25)30(43)22-42(41-34(45)32(24(3)4)40-36(47)49-6)21-26-15-17-27(18-16-26)28-14-10-11-19-37-28/h7-19,23-24,29-32,43H,20-22H2,1-6H3,(H,38,44)(H,39,46)(H,40,47)(H,41,45)/t29-,30-,31-,32-/m0/s1
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n/an/a 29n/an/an/an/an/an/a



Ciba-Geigy AG

Curated by ChEMBL


Assay Description
The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.


J Med Chem 41: 3387-401 (1998)


Article DOI: 10.1021/jm970873c
BindingDB Entry DOI: 10.7270/Q2H1315D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50066463
PNG
(((S)-1-{(1S,2S)-1-Benzyl-2-hydroxy-3-[N'-((S)-2-me...)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)NN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccc(cc1)-c1ccccn1
Show InChI InChI=1S/C37H50N6O7/c1-24(2)31(40-35(47)49-6)33(45)42-43(22-26-16-18-27(19-17-26)28-15-11-12-20-38-28)23-30(44)29(21-25-13-9-8-10-14-25)39-34(46)32(37(3,4)5)41-36(48)50-7/h8-20,24,29-32,44H,21-23H2,1-7H3,(H,39,46)(H,40,47)(H,41,48)(H,42,45)/t29-,30-,31-,32+/m0/s1
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n/an/a 31n/an/an/an/an/an/a



Ciba-Geigy AG

Curated by ChEMBL


Assay Description
The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.


J Med Chem 41: 3387-401 (1998)


Article DOI: 10.1021/jm970873c
BindingDB Entry DOI: 10.7270/Q2H1315D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50066465
PNG
(CHEMBL442013 | {(S)-1-[N'-[(2S,3S)-2-Hydroxy-3-((S...)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1cncs1)NC(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C34H46N6O7S/c1-21(2)29(37-33(44)46-5)31(42)36-26(16-23-10-8-7-9-11-23)27(41)19-40(39-32(43)30(22(3)4)38-34(45)47-6)18-24-12-14-25(15-13-24)28-17-35-20-48-28/h7-15,17,20-22,26-27,29-30,41H,16,18-19H2,1-6H3,(H,36,42)(H,37,44)(H,38,45)(H,39,43)/t26-,27-,29-,30-/m0/s1
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n/an/a 32n/an/an/an/an/an/a



Ciba-Geigy AG

Curated by ChEMBL


Assay Description
The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.


J Med Chem 41: 3387-401 (1998)


Article DOI: 10.1021/jm970873c
BindingDB Entry DOI: 10.7270/Q2H1315D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50066467
PNG
(CHEMBL114039 | {(S)-1-[N'-[(2S,3S)-2-Hydroxy-3-((S...)
Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1nccs1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C36H50N6O7S/c1-35(2,3)28(39-33(46)48-7)30(44)38-26(20-23-12-10-9-11-13-23)27(43)22-42(41-31(45)29(36(4,5)6)40-34(47)49-8)21-24-14-16-25(17-15-24)32-37-18-19-50-32/h9-19,26-29,43H,20-22H2,1-8H3,(H,38,44)(H,39,46)(H,40,47)(H,41,45)/t26-,27-,28+,29+/m0/s1
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n/an/a 33n/an/an/an/an/an/a



Ciba-Geigy AG

Curated by ChEMBL


Assay Description
The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.


J Med Chem 41: 3387-401 (1998)


Article DOI: 10.1021/jm970873c
BindingDB Entry DOI: 10.7270/Q2H1315D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50066469
PNG
(CHEMBL113943 | {(S)-1-[N'-[(2S,3S)-2-Hydroxy-3-((S...)
Show SMILES CCOC(=O)N[C@@H](C(C)C)C(=O)NN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)C)Cc1ccc(cc1)-c1ccccn1
Show InChI InChI=1S/C37H50N6O7/c1-7-50-37(48)41-33(25(4)5)35(46)42-43(22-27-16-18-28(19-17-27)29-15-11-12-20-38-29)23-31(44)30(21-26-13-9-8-10-14-26)39-34(45)32(24(2)3)40-36(47)49-6/h8-20,24-25,30-33,44H,7,21-23H2,1-6H3,(H,39,45)(H,40,47)(H,41,48)(H,42,46)/t30-,31-,32-,33-/m0/s1
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n/an/a 34n/an/an/an/an/an/a



Ciba-Geigy AG

Curated by ChEMBL


Assay Description
The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.


J Med Chem 41: 3387-401 (1998)


Article DOI: 10.1021/jm970873c
BindingDB Entry DOI: 10.7270/Q2H1315D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50066471
PNG
(((S)-1-{N'-Biphenyl-4-ylmethyl-N'-[(2S,3S)-2-hydro...)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C37H49N5O7/c1-24(2)32(39-36(46)48-5)34(44)38-30(21-26-13-9-7-10-14-26)31(43)23-42(41-35(45)33(25(3)4)40-37(47)49-6)22-27-17-19-29(20-18-27)28-15-11-8-12-16-28/h7-20,24-25,30-33,43H,21-23H2,1-6H3,(H,38,44)(H,39,46)(H,40,47)(H,41,45)/t30-,31-,32-,33-/m0/s1
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n/an/a 35n/an/an/an/an/an/a



Ciba-Geigy AG

Curated by ChEMBL


Assay Description
The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.


J Med Chem 41: 3387-401 (1998)


Article DOI: 10.1021/jm970873c
BindingDB Entry DOI: 10.7270/Q2H1315D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50066464
PNG
(CHEMBL116165 | {(S)-1-[N'-[(2S,3S)-2-Hydroxy-3-((S...)
Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1cncs1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C36H50N6O7S/c1-35(2,3)29(39-33(46)48-7)31(44)38-26(18-23-12-10-9-11-13-23)27(43)21-42(41-32(45)30(36(4,5)6)40-34(47)49-8)20-24-14-16-25(17-15-24)28-19-37-22-50-28/h9-17,19,22,26-27,29-30,43H,18,20-21H2,1-8H3,(H,38,44)(H,39,46)(H,40,47)(H,41,45)/t26-,27-,29+,30+/m0/s1
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n/an/a 41n/an/an/an/an/an/a



Ciba-Geigy AG

Curated by ChEMBL


Assay Description
The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.


J Med Chem 41: 3387-401 (1998)


Article DOI: 10.1021/jm970873c
BindingDB Entry DOI: 10.7270/Q2H1315D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50066477
PNG
(((S)-1-{N'-(4-Diethylamino-benzyl)-N'-[(2S,3S)-2-h...)
Show SMILES CCN(CC)c1ccc(CN(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)cc1
Show InChI InChI=1S/C37H58N6O7/c1-11-42(12-2)27-20-18-26(19-21-27)23-43(41-33(46)31(37(6,7)8)40-35(48)50-10)24-29(44)28(22-25-16-14-13-15-17-25)38-32(45)30(36(3,4)5)39-34(47)49-9/h13-21,28-31,44H,11-12,22-24H2,1-10H3,(H,38,45)(H,39,47)(H,40,48)(H,41,46)/t28-,29-,30+,31+/m0/s1
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n/an/a 41n/an/an/an/an/an/a



Ciba-Geigy AG

Curated by ChEMBL


Assay Description
The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.


J Med Chem 41: 3387-401 (1998)


Article DOI: 10.1021/jm970873c
BindingDB Entry DOI: 10.7270/Q2H1315D
More data for this
Ligand-Target Pair
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