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Compile Data Set for Download or QSAR

Found 85 hits from Boehringer Ingelheim   
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))
BDBM50059767
PNG
((2R,6S,11R)-3-((S)-2-Methoxy-propyl)-6,11-dimethyl...)
Show SMILES CO[C@@H](C)CN1CC[C@@]2(C)[C@@H](C)[C@H]1Cc1ccc(O)cc21
Show InChI InChI=1S/C18H27NO2/c1-12(21-4)11-19-8-7-18(3)13(2)17(19)9-14-5-6-15(20)10-16(14)18/h5-6,10,12-13,17,20H,7-9,11H2,1-4H3/t12-,13-,17+,18-/m0/s1
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1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.


J Med Chem 40: 2922-30 (1997)


Article DOI: 10.1021/jm970131j
BindingDB Entry DOI: 10.7270/Q2W66JW9
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059778
PNG
((2R,6S)-3-((S)-2-Methoxy-propyl)-6,11,11-trimethyl...)
Show SMILES CO[C@@H](C)CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1C2(C)C
Show InChI InChI=1S/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-11-15(21)7-6-14(16)10-17(20)18(19,2)3/h6-7,11,13,17,21H,8-10,12H2,1-5H3/t13-,17+,19-/m0/s1
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1.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.


J Med Chem 40: 2922-30 (1997)


Article DOI: 10.1021/jm970131j
BindingDB Entry DOI: 10.7270/Q2W66JW9
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50093010
PNG
((S)-2-{[(2S,4R)-1-((S)-2-{(S)-2-[(R)-2-((S)-2-Acet...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C1CCCCC1)C(C)C)OCc1ccc2ccccc2c1)C(O)=O
Show InChI InChI=1S/C45H62N6O13/c1-5-11-33(45(62)63)48-42(59)35-21-31(64-24-27-16-17-28-12-9-10-15-30(28)20-27)23-51(35)44(61)38(25(2)3)49-43(60)39(29-13-7-6-8-14-29)50-40(57)32(18-19-36(53)54)47-41(58)34(22-37(55)56)46-26(4)52/h9-10,12,15-17,20,25,29,31-35,38-39H,5-8,11,13-14,18-19,21-24H2,1-4H3,(H,46,52)(H,47,58)(H,48,59)(H,49,60)(H,50,57)(H,53,54)(H,55,56)(H,62,63)/t31-,32-,33+,34+,35+,38+,39+/m1/s1
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3n/an/an/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)


Bioorg Med Chem Lett 10: 2267-70 (2001)


Article DOI: 10.1016/s0960-894x(00)00465-0
BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059761
PNG
((2R,6S,11R)-6,11-Dimethyl-3-((S)-2-methylsulfanyl-...)
Show SMILES CS[C@@H](C)CN1CC[C@@]2(C)[C@@H](C)[C@H]1Cc1ccc(O)cc21
Show InChI InChI=1S/C18H27NOS/c1-12(21-4)11-19-8-7-18(3)13(2)17(19)9-14-5-6-15(20)10-16(14)18/h5-6,10,12-13,17,20H,7-9,11H2,1-4H3/t12-,13-,17+,18-/m0/s1
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3.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.


J Med Chem 40: 2922-30 (1997)


Article DOI: 10.1021/jm970131j
BindingDB Entry DOI: 10.7270/Q2W66JW9
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059772
PNG
((2R,6S,11S)-3-((S)-2-Methoxy-propyl)-6,11-dimethyl...)
Show SMILES CO[C@@H](C)CN1CC[C@@]2(C)[C@H](C)[C@H]1Cc1ccc(O)cc21
Show InChI InChI=1S/C18H27NO2/c1-12(21-4)11-19-8-7-18(3)13(2)17(19)9-14-5-6-15(20)10-16(14)18/h5-6,10,12-13,17,20H,7-9,11H2,1-4H3/t12-,13+,17+,18-/m0/s1
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3.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.


J Med Chem 40: 2922-30 (1997)


Article DOI: 10.1021/jm970131j
BindingDB Entry DOI: 10.7270/Q2W66JW9
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059764
PNG
((2R,6S,11R)-3-(2-Methoxy-2-methyl-propyl)-6,11-dim...)
Show SMILES COC(C)(C)CN1CC[C@@]2(C)[C@@H](C)[C@H]1Cc1ccc(O)cc21
Show InChI InChI=1S/C19H29NO2/c1-13-17-10-14-6-7-15(21)11-16(14)19(13,4)8-9-20(17)12-18(2,3)22-5/h6-7,11,13,17,21H,8-10,12H2,1-5H3/t13-,17+,19-/m0/s1
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5.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.


J Med Chem 40: 2922-30 (1997)


Article DOI: 10.1021/jm970131j
BindingDB Entry DOI: 10.7270/Q2W66JW9
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059786
PNG
((2R,6S,11R)-6,11-Dimethyl-3-((R)-2-methylsulfanyl-...)
Show SMILES CS[C@H](C)CN1CC[C@@]2(C)[C@@H](C)[C@H]1Cc1ccc(O)cc21
Show InChI InChI=1S/C18H27NOS/c1-12(21-4)11-19-8-7-18(3)13(2)17(19)9-14-5-6-15(20)10-16(14)18/h5-6,10,12-13,17,20H,7-9,11H2,1-4H3/t12-,13+,17-,18+/m1/s1
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7.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.


J Med Chem 40: 2922-30 (1997)


Article DOI: 10.1021/jm970131j
BindingDB Entry DOI: 10.7270/Q2W66JW9
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059800
PNG
((2R,6S)-3-((S)-2-Methoxy-propyl)-6,11,11-trimethyl...)
Show SMILES CO[C@@H](C)CN1CC[C@@]2(C)c3ccc(O)cc3C[C@@H]1C2(C)C
Show InChI InChI=1S/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-7-6-15(21)10-14(16)11-17(20)18(19,2)3/h6-7,10,13,17,21H,8-9,11-12H2,1-5H3/t13-,17+,19-/m0/s1
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18.2n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.


J Med Chem 40: 2922-30 (1997)


Article DOI: 10.1021/jm970131j
BindingDB Entry DOI: 10.7270/Q2W66JW9
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059794
PNG
((2R,6R)-3-((S)-2-Methoxy-propyl)-6,11,11-trimethyl...)
Show SMILES CO[C@@H](C)CN1CC[C@@]2(C)c3c(O)cccc3C[C@@H]1C2(C)C
Show InChI InChI=1S/C19H29NO2/c1-13(22-5)12-20-10-9-19(4)17-14(7-6-8-15(17)21)11-16(20)18(19,2)3/h6-8,13,16,21H,9-12H2,1-5H3/t13-,16+,19-/m0/s1
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20.9n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.


J Med Chem 40: 2922-30 (1997)


Article DOI: 10.1021/jm970131j
BindingDB Entry DOI: 10.7270/Q2W66JW9
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059803
PNG
((2R,6S,11S)-6,11-Dimethyl-3-((S)-2-methylsulfanyl-...)
Show SMILES CS[C@@H](C)CN1CC[C@@]2(C)[C@H](C)[C@H]1Cc1ccc(O)cc21
Show InChI InChI=1S/C18H27NOS/c1-12(21-4)11-19-8-7-18(3)13(2)17(19)9-14-5-6-15(20)10-16(14)18/h5-6,10,12-13,17,20H,7-9,11H2,1-4H3/t12-,13+,17+,18-/m0/s1
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97n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.


J Med Chem 40: 2922-30 (1997)


Article DOI: 10.1021/jm970131j
BindingDB Entry DOI: 10.7270/Q2W66JW9
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059783
PNG
((2R,6S)-3-((R)-2-Methoxy-propyl)-6,11,11-trimethyl...)
Show SMILES CO[C@H](C)CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1C2(C)C
Show InChI InChI=1S/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-11-15(21)7-6-14(16)10-17(20)18(19,2)3/h6-7,11,13,17,21H,8-10,12H2,1-5H3/t13-,17-,19+/m1/s1
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108n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.


J Med Chem 40: 2922-30 (1997)


Article DOI: 10.1021/jm970131j
BindingDB Entry DOI: 10.7270/Q2W66JW9
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059788
PNG
((2R,6S)-3-((S)-2-Methoxy-propyl)-6,11,11-trimethyl...)
Show SMILES CO[C@@H](C)CN1CC[C@@]2(C)c3ccccc3C[C@@H]1C2(C)C
Show InChI InChI=1S/C19H29NO/c1-14(21-5)13-20-11-10-19(4)16-9-7-6-8-15(16)12-17(20)18(19,2)3/h6-9,14,17H,10-13H2,1-5H3/t14-,17+,19-/m0/s1
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144n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.


J Med Chem 40: 2922-30 (1997)


Article DOI: 10.1021/jm970131j
BindingDB Entry DOI: 10.7270/Q2W66JW9
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059766
PNG
((2R,6S,11R)-3-((R)-2-Methoxy-propyl)-6,11-dimethyl...)
Show SMILES CO[C@H](C)CN1CC[C@@]2(C)[C@@H](C)[C@H]1Cc1ccc(O)cc21
Show InChI InChI=1S/C18H27NO2/c1-12(21-4)11-19-8-7-18(3)13(2)17(19)9-14-5-6-15(20)10-16(14)18/h5-6,10,12-13,17,20H,7-9,11H2,1-4H3/t12-,13+,17-,18+/m1/s1
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146n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.


J Med Chem 40: 2922-30 (1997)


Article DOI: 10.1021/jm970131j
BindingDB Entry DOI: 10.7270/Q2W66JW9
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059792
PNG
((2R,6S,11S)-3-((R)-2-Methoxy-propyl)-6,11-dimethyl...)
Show SMILES CO[C@H](C)CN1CC[C@@]2(C)[C@H](C)[C@H]1Cc1ccc(O)cc21
Show InChI InChI=1S/C18H27NO2/c1-12(21-4)11-19-8-7-18(3)13(2)17(19)9-14-5-6-15(20)10-16(14)18/h5-6,10,12-13,17,20H,7-9,11H2,1-4H3/t12-,13-,17-,18+/m1/s1
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212n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.


J Med Chem 40: 2922-30 (1997)


Article DOI: 10.1021/jm970131j
BindingDB Entry DOI: 10.7270/Q2W66JW9
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059797
PNG
((2R,6S,11S)-6,11-Dimethyl-3-((R)-2-methylsulfanyl-...)
Show SMILES CS[C@H](C)CN1CC[C@@]2(C)[C@H](C)[C@H]1Cc1ccc(O)cc21
Show InChI InChI=1S/C18H27NOS/c1-12(21-4)11-19-8-7-18(3)13(2)17(19)9-14-5-6-15(20)10-16(14)18/h5-6,10,12-13,17,20H,7-9,11H2,1-4H3/t12-,13-,17-,18+/m1/s1
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236n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.


J Med Chem 40: 2922-30 (1997)


Article DOI: 10.1021/jm970131j
BindingDB Entry DOI: 10.7270/Q2W66JW9
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059771
PNG
((2S,6R)-3-((S)-2-Methoxy-propyl)-6,11,11-trimethyl...)
Show SMILES CO[C@@H](C)CN1CC[C@]2(C)c3ccc(O)cc3C[C@H]1C2(C)C
Show InChI InChI=1S/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-7-6-15(21)10-14(16)11-17(20)18(19,2)3/h6-7,10,13,17,21H,8-9,11-12H2,1-5H3/t13-,17-,19+/m0/s1
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1.34E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.


J Med Chem 40: 2922-30 (1997)


Article DOI: 10.1021/jm970131j
BindingDB Entry DOI: 10.7270/Q2W66JW9
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059777
PNG
((2R,6S)-3-((R)-2-Methoxy-propyl)-6,11,11-trimethyl...)
Show SMILES CO[C@H](C)CN1CC[C@@]2(C)c3ccc(O)cc3C[C@@H]1C2(C)C
Show InChI InChI=1S/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-7-6-15(21)10-14(16)11-17(20)18(19,2)3/h6-7,10,13,17,21H,8-9,11-12H2,1-5H3/t13-,17-,19+/m1/s1
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3.40E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.


J Med Chem 40: 2922-30 (1997)


Article DOI: 10.1021/jm970131j
BindingDB Entry DOI: 10.7270/Q2W66JW9
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059782
PNG
((2S,6R,11S)-3-((S)-2-Methoxy-propyl)-6,11-dimethyl...)
Show SMILES CO[C@@H](C)CN1CC[C@]2(C)[C@H](C)[C@@H]1Cc1ccc(O)cc21
Show InChI InChI=1S/C18H27NO2/c1-12(21-4)11-19-8-7-18(3)13(2)17(19)9-14-5-6-15(20)10-16(14)18/h5-6,10,12-13,17,20H,7-9,11H2,1-4H3/t12-,13+,17-,18+/m0/s1
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5.30E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.


J Med Chem 40: 2922-30 (1997)


Article DOI: 10.1021/jm970131j
BindingDB Entry DOI: 10.7270/Q2W66JW9
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059759
PNG
((2S,6R)-3-((S)-2-Methoxy-propyl)-6,11,11-trimethyl...)
Show SMILES CO[C@@H](C)CN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1C2(C)C
Show InChI InChI=1S/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-11-15(21)7-6-14(16)10-17(20)18(19,2)3/h6-7,11,13,17,21H,8-10,12H2,1-5H3/t13-,17-,19+/m0/s1
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6.02E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.


J Med Chem 40: 2922-30 (1997)


Article DOI: 10.1021/jm970131j
BindingDB Entry DOI: 10.7270/Q2W66JW9
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059770
PNG
((2R,6R)-3-((R)-2-Methoxy-propyl)-6,11,11-trimethyl...)
Show SMILES CO[C@H](C)CN1CC[C@@]2(C)c3c(O)cccc3C[C@@H]1C2(C)C
Show InChI InChI=1S/C19H29NO2/c1-13(22-5)12-20-10-9-19(4)17-14(7-6-8-15(17)21)11-16(20)18(19,2)3/h6-8,13,16,21H,9-12H2,1-5H3/t13-,16-,19+/m1/s1
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1.14E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.


J Med Chem 40: 2922-30 (1997)


Article DOI: 10.1021/jm970131j
BindingDB Entry DOI: 10.7270/Q2W66JW9
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059776
PNG
((2S,6R)-3-((R)-2-Methoxy-propyl)-6,11,11-trimethyl...)
Show SMILES CO[C@H](C)CN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1C2(C)C
Show InChI InChI=1S/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-11-15(21)7-6-14(16)10-17(20)18(19,2)3/h6-7,11,13,17,21H,8-10,12H2,1-5H3/t13-,17+,19-/m1/s1
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1.40E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.


J Med Chem 40: 2922-30 (1997)


Article DOI: 10.1021/jm970131j
BindingDB Entry DOI: 10.7270/Q2W66JW9
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059774
PNG
((2S,6R,11S)-3-((R)-2-Methoxy-propyl)-6,11-dimethyl...)
Show SMILES CO[C@H](C)CN1CC[C@]2(C)[C@H](C)[C@@H]1Cc1ccc(O)cc21
Show InChI InChI=1S/C18H27NO2/c1-12(21-4)11-19-8-7-18(3)13(2)17(19)9-14-5-6-15(20)10-16(14)18/h5-6,10,12-13,17,20H,7-9,11H2,1-4H3/t12-,13-,17+,18-/m1/s1
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1.84E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.


J Med Chem 40: 2922-30 (1997)


Article DOI: 10.1021/jm970131j
BindingDB Entry DOI: 10.7270/Q2W66JW9
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059773
PNG
((2S,6R,11R)-3-((R)-2-Methoxy-propyl)-6,11-dimethyl...)
Show SMILES CO[C@H](C)CN1CC[C@]2(C)[C@@H](C)[C@@H]1Cc1ccc(O)cc21
Show InChI InChI=1S/C18H27NO2/c1-12(21-4)11-19-8-7-18(3)13(2)17(19)9-14-5-6-15(20)10-16(14)18/h5-6,10,12-13,17,20H,7-9,11H2,1-4H3/t12-,13+,17+,18-/m1/s1
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3.48E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.


J Med Chem 40: 2922-30 (1997)


Article DOI: 10.1021/jm970131j
BindingDB Entry DOI: 10.7270/Q2W66JW9
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059763
PNG
((2R,6S)-3-((R)-2-Methoxy-propyl)-6,11,11-trimethyl...)
Show SMILES CO[C@H](C)CN1CC[C@@]2(C)c3ccccc3C[C@@H]1C2(C)C
Show InChI InChI=1S/C19H29NO/c1-14(21-5)13-20-11-10-19(4)16-9-7-6-8-15(16)12-17(20)18(19,2)3/h6-9,14,17H,10-13H2,1-5H3/t14-,17-,19+/m1/s1
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4.24E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.


J Med Chem 40: 2922-30 (1997)


Article DOI: 10.1021/jm970131j
BindingDB Entry DOI: 10.7270/Q2W66JW9
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059768
PNG
((2S,6R,11R)-3-((S)-2-Methoxy-propyl)-6,11-dimethyl...)
Show SMILES CO[C@@H](C)CN1CC[C@]2(C)[C@@H](C)[C@@H]1Cc1ccc(O)cc21
Show InChI InChI=1S/C18H27NO2/c1-12(21-4)11-19-8-7-18(3)13(2)17(19)9-14-5-6-15(20)10-16(14)18/h5-6,10,12-13,17,20H,7-9,11H2,1-4H3/t12-,13-,17-,18+/m0/s1
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6.66E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.


J Med Chem 40: 2922-30 (1997)


Article DOI: 10.1021/jm970131j
BindingDB Entry DOI: 10.7270/Q2W66JW9
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50093024
PNG
(1-{[1-(2-{2-[2-(2-Acetylamino-3-carboxy-propionyla...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C1CCCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)NC1(CC1)C(O)=O)OCc1cccc2ccccc12
Show InChI InChI=1S/C44H58N6O13/c1-24(2)36(42(60)50-22-29(20-33(50)40(58)49-44(18-19-44)43(61)62)63-23-28-14-9-13-26-10-7-8-15-30(26)28)47-41(59)37(27-11-5-4-6-12-27)48-38(56)31(16-17-34(52)53)46-39(57)32(21-35(54)55)45-25(3)51/h7-10,13-15,24,27,29,31-33,36-37H,4-6,11-12,16-23H2,1-3H3,(H,45,51)(H,46,57)(H,47,59)(H,48,56)(H,49,58)(H,52,53)(H,54,55)(H,61,62)/t29-,31-,32+,33+,36+,37+/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)


Bioorg Med Chem Lett 10: 2267-70 (2001)


Article DOI: 10.1016/s0960-894x(00)00465-0
BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50193054
PNG
(3-cyclohexyl-2-(furan-3-yl)-1-methyl-1H-indole-6-c...)
Show SMILES Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(cc12)C(O)=O
Show InChI InChI=1S/C20H21NO3/c1-21-17-11-14(20(22)23)7-8-16(17)18(13-5-3-2-4-6-13)19(21)15-9-10-24-12-15/h7-13H,2-6H2,1H3,(H,22,23)
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n/an/a 16n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA


Bioorg Med Chem Lett 16: 4987-93 (2006)

Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50193050
PNG
(3-cyclopentyl-2-(furan-3-yl)-1-methyl-1H-indole-6-...)
Show SMILES Cn1c(-c2ccoc2)c(C2CCCC2)c2ccc(cc12)C(O)=O
Show InChI InChI=1S/C19H19NO3/c1-20-16-10-13(19(21)22)6-7-15(16)17(12-4-2-3-5-12)18(20)14-8-9-23-11-14/h6-12H,2-5H2,1H3,(H,21,22)
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n/an/a 21n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA


Bioorg Med Chem Lett 16: 4987-93 (2006)

Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50193059
PNG
(3-cyclopentyl-2-(furan-3-yl)-1H-indole-6-carboxyli...)
Show SMILES OC(=O)c1ccc2c(C3CCCC3)c([nH]c2c1)-c1ccoc1
Show InChI InChI=1S/C18H17NO3/c20-18(21)12-5-6-14-15(9-12)19-17(13-7-8-22-10-13)16(14)11-3-1-2-4-11/h5-11,19H,1-4H2,(H,20,21)
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n/an/a 25n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA


Bioorg Med Chem Lett 16: 4987-93 (2006)

Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50093010
PNG
((S)-2-{[(2S,4R)-1-((S)-2-{(S)-2-[(R)-2-((S)-2-Acet...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C1CCCCC1)C(C)C)OCc1ccc2ccccc2c1)C(O)=O
Show InChI InChI=1S/C45H62N6O13/c1-5-11-33(45(62)63)48-42(59)35-21-31(64-24-27-16-17-28-12-9-10-15-30(28)20-27)23-51(35)44(61)38(25(2)3)49-43(60)39(29-13-7-6-8-14-29)50-40(57)32(18-19-36(53)54)47-41(58)34(22-37(55)56)46-26(4)52/h9-10,12,15-17,20,25,29,31-35,38-39H,5-8,11,13-14,18-19,21-24H2,1-4H3,(H,46,52)(H,47,58)(H,48,59)(H,49,60)(H,50,57)(H,53,54)(H,55,56)(H,62,63)/t31-,32-,33+,34+,35+,38+,39+/m1/s1
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n/an/a 27n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)


Bioorg Med Chem Lett 10: 2267-70 (2001)


Article DOI: 10.1016/s0960-894x(00)00465-0
BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50193060
PNG
(3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carboxylic...)
Show SMILES OC(=O)c1ccc2c(C3CCCCC3)c([nH]c2c1)-c1ccoc1
Show InChI InChI=1S/C19H19NO3/c21-19(22)13-6-7-15-16(10-13)20-18(14-8-9-23-11-14)17(15)12-4-2-1-3-5-12/h6-12,20H,1-5H2,(H,21,22)
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n/an/a 30n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA


Bioorg Med Chem Lett 16: 4987-93 (2006)

Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50162092
PNG
(3-Cyclohexyl-1-methyl-2-phenyl-1H-indole-6-carboxy...)
Show SMILES Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccccc1
Show InChI InChI=1S/C22H23NO2/c1-23-19-14-17(22(24)25)12-13-18(19)20(15-8-4-2-5-9-15)21(23)16-10-6-3-7-11-16/h3,6-7,10-15H,2,4-5,8-9H2,1H3,(H,24,25)
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n/an/a 30n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA


Bioorg Med Chem Lett 16: 4987-93 (2006)

Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50193057
PNG
(1-cyclohexyl-2-(furan-3-yl)-3-methyl-1H-indole-5-c...)
Show SMILES Cc1c(-c2ccoc2)n(C2CCCCC2)c2ccc(cc12)C(O)=O
Show InChI InChI=1S/C20H21NO3/c1-13-17-11-14(20(22)23)7-8-18(17)21(16-5-3-2-4-6-16)19(13)15-9-10-24-12-15/h7-12,16H,2-6H2,1H3,(H,22,23)
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n/an/a 44n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA


Bioorg Med Chem Lett 16: 4987-93 (2006)

Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50162094
PNG
(3-Cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid ...)
Show SMILES OC(=O)c1ccc2c(C3CCCCC3)c([nH]c2c1)-c1ccccc1
Show InChI InChI=1S/C21H21NO2/c23-21(24)16-11-12-17-18(13-16)22-20(15-9-5-2-6-10-15)19(17)14-7-3-1-4-8-14/h2,5-6,9-14,22H,1,3-4,7-8H2,(H,23,24)
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n/an/a 50n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA


Bioorg Med Chem Lett 16: 4987-93 (2006)

Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50193069
PNG
(3-cyclohexyl-2-(furan-3-yl)-1-methyl-1H-pyrrolo[2,...)
Show SMILES Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(nc12)C(O)=O
Show InChI InChI=1S/C19H20N2O3/c1-21-17(13-9-10-24-11-13)16(12-5-3-2-4-6-12)14-7-8-15(19(22)23)20-18(14)21/h7-12H,2-6H2,1H3,(H,22,23)
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n/an/a 51n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA


Bioorg Med Chem Lett 16: 4987-93 (2006)

Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50193063
PNG
(3-cyclopentyl-2-(furan-3-yl)-7-hydroxy-1-methyl-1H...)
Show SMILES Cn1c(-c2ccoc2)c(C2CCCC2)c2ccc(C(O)=O)c(O)c12
Show InChI InChI=1S/C19H19NO4/c1-20-16(12-8-9-24-10-12)15(11-4-2-3-5-11)13-6-7-14(19(22)23)18(21)17(13)20/h6-11,21H,2-5H2,1H3,(H,22,23)
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n/an/a 75n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA


Bioorg Med Chem Lett 16: 4987-93 (2006)

Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50193055
PNG
(3-cyclopentyl-2-(furan-3-yl)benzo[b]thiophene-6-ca...)
Show SMILES OC(=O)c1ccc2c(C3CCCC3)c(sc2c1)-c1ccoc1
Show InChI InChI=1S/C18H16O3S/c19-18(20)12-5-6-14-15(9-12)22-17(13-7-8-21-10-13)16(14)11-3-1-2-4-11/h5-11H,1-4H2,(H,19,20)
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n/an/a 78n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA


Bioorg Med Chem Lett 16: 4987-93 (2006)

Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50193052
PNG
(3-cyclohexyl-1-methyl-2-phenyl-1H-pyrrolo[2,3-b]py...)
Show SMILES Cn1c(c(C2CCCCC2)c2ccc(nc12)C(O)=O)-c1ccccc1
Show InChI InChI=1S/C21H22N2O2/c1-23-19(15-10-6-3-7-11-15)18(14-8-4-2-5-9-14)16-12-13-17(21(24)25)22-20(16)23/h3,6-7,10-14H,2,4-5,8-9H2,1H3,(H,24,25)
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Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA


Bioorg Med Chem Lett 16: 4987-93 (2006)

Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50193064
PNG
(3-cyclopentyl-2-(furan-3-yl)benzofuran-6-carboxyli...)
Show SMILES OC(=O)c1ccc2c(C3CCCC3)c(oc2c1)-c1ccoc1
Show InChI InChI=1S/C18H16O4/c19-18(20)12-5-6-14-15(9-12)22-17(13-7-8-21-10-13)16(14)11-3-1-2-4-11/h5-11H,1-4H2,(H,19,20)
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Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA


Bioorg Med Chem Lett 16: 4987-93 (2006)

Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50193062
PNG
(3-cyclohexyl-1-methyl-2-(pyridin-2-yl)-1H-indole-6...)
Show SMILES Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccccn1
Show InChI InChI=1S/C21H22N2O2/c1-23-18-13-15(21(24)25)10-11-16(18)19(14-7-3-2-4-8-14)20(23)17-9-5-6-12-22-17/h5-6,9-14H,2-4,7-8H2,1H3,(H,24,25)
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Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA


Bioorg Med Chem Lett 16: 4987-93 (2006)

Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50370756
PNG
(CHEMBL1789968)
Show SMILES Cc1c(-c2ccoc2)n(C2CCCC2)c2cc(ccc12)C(O)=O
Show InChI InChI=1S/C19H19NO3/c1-12-16-7-6-13(19(21)22)10-17(16)20(15-4-2-3-5-15)18(12)14-8-9-23-11-14/h6-11,15H,2-5H2,1H3,(H,21,22)
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Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA


Bioorg Med Chem Lett 16: 4987-93 (2006)

Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50193053
PNG
(1-cyclohexyl-3-methyl-2-phenyl-1H-indole-5-carboxy...)
Show SMILES Cc1c(-c2ccccc2)n(C2CCCCC2)c2ccc(cc12)C(O)=O
Show InChI InChI=1S/C22H23NO2/c1-15-19-14-17(22(24)25)12-13-20(19)23(18-10-6-3-7-11-18)21(15)16-8-4-2-5-9-16/h2,4-5,8-9,12-14,18H,3,6-7,10-11H2,1H3,(H,24,25)
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Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA


Bioorg Med Chem Lett 16: 4987-93 (2006)

Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50193067
PNG
(3-cyclohexyl-2-(pyridin-2-yl)-1H-indole-6-carboxyl...)
Show SMILES OC(=O)c1ccc2c(C3CCCCC3)c([nH]c2c1)-c1ccccn1
Show InChI InChI=1S/C20H20N2O2/c23-20(24)14-9-10-15-17(12-14)22-19(16-8-4-5-11-21-16)18(15)13-6-2-1-3-7-13/h4-5,8-13,22H,1-3,6-7H2,(H,23,24)
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Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA


Bioorg Med Chem Lett 16: 4987-93 (2006)

Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50193051
PNG
(7-chloro-3-cyclopentyl-2-(furan-3-yl)-1-methyl-1H-...)
Show SMILES Cn1c(-c2ccoc2)c(C2CCCC2)c2ccc(C(O)=O)c(Cl)c12
Show InChI InChI=1S/C19H18ClNO3/c1-21-17(12-8-9-24-10-12)15(11-4-2-3-5-11)13-6-7-14(19(22)23)16(20)18(13)21/h6-11H,2-5H2,1H3,(H,22,23)
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Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA


Bioorg Med Chem Lett 16: 4987-93 (2006)

Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50193066
PNG
(3-cyclopentyl-2-(furan-3-yl)-7-methoxy-1-methyl-1H...)
Show SMILES COc1c(ccc2c(C3CCCC3)c(-c3ccoc3)n(C)c12)C(O)=O
Show InChI InChI=1S/C20H21NO4/c1-21-17(13-9-10-25-11-13)16(12-5-3-4-6-12)14-7-8-15(20(22)23)19(24-2)18(14)21/h7-12H,3-6H2,1-2H3,(H,22,23)
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Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA


Bioorg Med Chem Lett 16: 4987-93 (2006)

Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50093025
PNG
((S)-2-{[(2S,4R)-1-((S)-2-{(2S,3S)-2-[(S)-2-((S)-2-...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)CC)C(C)C)OCc1cccc2ccccc12)C(O)=O
Show InChI InChI=1S/C42H58N6O13/c1-7-12-29(42(59)60)44-39(56)32-17-27(61-21-26-15-11-14-25-13-9-10-16-28(25)26)20-48(32)41(58)35(22(3)4)46-40(57)36(23(5)8-2)47-38(55)31(19-34(52)53)45-37(54)30(18-33(50)51)43-24(6)49/h9-11,13-16,22-23,27,29-32,35-36H,7-8,12,17-21H2,1-6H3,(H,43,49)(H,44,56)(H,45,54)(H,46,57)(H,47,55)(H,50,51)(H,52,53)(H,59,60)/t23-,27+,29-,30-,31-,32-,35-,36-/m0/s1
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Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)


Bioorg Med Chem Lett 10: 2267-70 (2001)


Article DOI: 10.1016/s0960-894x(00)00465-0
BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50193058
PNG
(3-cyclopentyl-2-(furan-3-yl)-7-(methoxycarbonyl)-1...)
Show SMILES COC(=O)c1c(ccc2c(C3CCCC3)c(-c3ccoc3)n(C)c12)C(O)=O
Show InChI InChI=1S/C21H21NO5/c1-22-18(13-9-10-27-11-13)16(12-5-3-4-6-12)14-7-8-15(20(23)24)17(19(14)22)21(25)26-2/h7-12H,3-6H2,1-2H3,(H,23,24)
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Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA


Bioorg Med Chem Lett 16: 4987-93 (2006)

Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50093019
PNG
((S)-2-{[(2S,4R)-1-((S)-2-{(2S,3S)-2-[(S)-2-((S)-2-...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)CC)C(C)C)OCc1ccc2ccccc2c1)C(O)=O
Show InChI InChI=1S/C42H58N6O13/c1-7-11-29(42(59)60)44-39(56)32-17-28(61-21-25-14-15-26-12-9-10-13-27(26)16-25)20-48(32)41(58)35(22(3)4)46-40(57)36(23(5)8-2)47-38(55)31(19-34(52)53)45-37(54)30(18-33(50)51)43-24(6)49/h9-10,12-16,22-23,28-32,35-36H,7-8,11,17-21H2,1-6H3,(H,43,49)(H,44,56)(H,45,54)(H,46,57)(H,47,55)(H,50,51)(H,52,53)(H,59,60)/t23-,28+,29-,30-,31-,32-,35-,36-/m0/s1
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Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)


Bioorg Med Chem Lett 10: 2267-70 (2001)


Article DOI: 10.1016/s0960-894x(00)00465-0
BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50193049
PNG
(1-cyclohexyl-3-methyl-2-(pyridin-2-yl)-1H-indole-5...)
Show SMILES Cc1c(-c2ccccn2)n(C2CCCCC2)c2ccc(cc12)C(O)=O
Show InChI InChI=1S/C21H22N2O2/c1-14-17-13-15(21(24)25)10-11-19(17)23(16-7-3-2-4-8-16)20(14)18-9-5-6-12-22-18/h5-6,9-13,16H,2-4,7-8H2,1H3,(H,24,25)
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Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA


Bioorg Med Chem Lett 16: 4987-93 (2006)

Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50093020
PNG
(1-{[1-{2-[2-(4-Carboxy-butyrylamino)-2-cyclohexyl-...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)CCCC(O)=O)C1CCCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)NC1(CC1)C(O)=O)OCc1cccc2ccccc12
Show InChI InChI=1S/C38H50N4O9/c1-23(2)32(40-35(47)33(25-11-4-3-5-12-25)39-30(43)16-9-17-31(44)45)36(48)42-21-27(20-29(42)34(46)41-38(18-19-38)37(49)50)51-22-26-14-8-13-24-10-6-7-15-28(24)26/h6-8,10,13-15,23,25,27,29,32-33H,3-5,9,11-12,16-22H2,1-2H3,(H,39,43)(H,40,47)(H,41,46)(H,44,45)(H,49,50)/t27-,29+,32+,33+/m1/s1
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Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)


Bioorg Med Chem Lett 10: 2267-70 (2001)


Article DOI: 10.1016/s0960-894x(00)00465-0
BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
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