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Compile Data Set for Download or QSAR

Found 99 hits with Last Name = 'melamed' and Initial = 'jy'   
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
Neuropeptide S receptor


(Homo sapiens (Human))		BDBM50322836
PNG
(CHEMBL1210244 | rac-N-(3-methyl-1-(piperidin-1-yl)...)
Show SMILES CCC(C)(CCN1CCCCC1)N(Cc1cc2ccccc2n(C)c1=O)C(=O)C1CCCCC1
Show InChI InChI=1S/C29H43N3O2/c1-4-29(2,17-20-31-18-11-6-12-19-31)32(28(34)23-13-7-5-8-14-23)22-25-21-24-15-9-10-16-26(24)30(3)27(25)33/h9-10,15-16,21,23H,4-8,11-14,17-20,22H2,1-3H3
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n/an/a 7n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR as...

Bioorg Med Chem Lett 20: 4700-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.143
BindingDB Entry DOI: 10.7270/Q2PR7W6H
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50477418
PNG
(CHEMBL246744)
Show SMILES CNC(=O)Cc1ccccc1CNC(=O)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O
Show InChI InChI=1S/C23H25N5O5S/c1-24-18(29)13-15-7-2-3-8-16(15)14-26-23(31)20-21(30)19-17(9-6-10-25-19)22(27-20)28-11-4-5-12-34(28,32)33/h2-3,6-10,30H,4-5,11-14H2,1H3,(H,24,29)(H,26,31)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase catalyzed strand transfer activity

Bioorg Med Chem Lett 17: 1392-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.080
BindingDB Entry DOI: 10.7270/Q2TM7DWJ
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50356283
PNG
(CHEMBL246535)
Show SMILES Oc1c(nc(N2CCCCS2(=O)=O)c2cccnc12)C(=O)NCc1ccccc1
Show InChI InChI=1S/C20H20N4O4S/c25-18-16-15(9-6-10-21-16)19(24-11-4-5-12-29(24,27)28)23-17(18)20(26)22-13-14-7-2-1-3-8-14/h1-3,6-10,25H,4-5,11-13H2,(H,22,26)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase catalyzed strand transfer activity

Bioorg Med Chem Lett 17: 1392-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.080
BindingDB Entry DOI: 10.7270/Q2TM7DWJ
More data for this
Ligand-Target Pair
Neuropeptide S receptor


(Homo sapiens (Human))		BDBM50322839
PNG
(CHEMBL1210313 | N-(3-methyl-1-morpholinopentan-3-y...)
Show SMILES CCC(C)(CCN1CCOCC1)N(Cc1cc2ccccc2n(C)c1=O)C(=O)C1CCCCC1
Show InChI InChI=1S/C28H41N3O3/c1-4-28(2,14-15-30-16-18-34-19-17-30)31(27(33)22-10-6-5-7-11-22)21-24-20-23-12-8-9-13-25(23)29(3)26(24)32/h8-9,12-13,20,22H,4-7,10-11,14-19,21H2,1-3H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR as...

Bioorg Med Chem Lett 20: 4700-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.143
BindingDB Entry DOI: 10.7270/Q2PR7W6H
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50021581
PNG
(CHEMBL414850 | L-870810)
Show SMILES O\C(=N/Cc1ccc(F)cc1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O
Show InChI InChI=1S/C20H19FN4O4S/c21-14-7-5-13(6-8-14)12-23-20(27)17-18(26)16-15(4-3-9-22-16)19(24-17)25-10-1-2-11-30(25,28)29/h3-9,26H,1-2,10-12H2,(H,23,27)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase catalyzed strand transfer activity

Bioorg Med Chem Lett 17: 1392-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.080
BindingDB Entry DOI: 10.7270/Q2TM7DWJ
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50477422
PNG
(CHEMBL245719 | L-900564)
Show SMILES CNC(=O)c1cc(F)ccc1CNC(=O)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O
Show InChI InChI=1S/C22H22FN5O5S/c1-24-21(30)16-11-14(23)7-6-13(16)12-26-22(31)18-19(29)17-15(5-4-8-25-17)20(27-18)28-9-2-3-10-34(28,32)33/h4-8,11,29H,2-3,9-10,12H2,1H3,(H,24,30)(H,26,31)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase catalyzed strand transfer activity

Bioorg Med Chem Lett 17: 1392-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.080
BindingDB Entry DOI: 10.7270/Q2TM7DWJ
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50477423
PNG
(CHEMBL245519)
Show SMILES NS(=O)(=O)c1cc(F)ccc1CNC(=O)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O
Show InChI InChI=1S/C20H20FN5O6S2/c21-13-6-5-12(15(10-13)34(22,31)32)11-24-20(28)17-18(27)16-14(4-3-7-23-16)19(25-17)26-8-1-2-9-33(26,29)30/h3-7,10,27H,1-2,8-9,11H2,(H,24,28)(H2,22,31,32)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase catalyzed strand transfer activity

Bioorg Med Chem Lett 17: 1392-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.080
BindingDB Entry DOI: 10.7270/Q2TM7DWJ
More data for this
Ligand-Target Pair
Neuropeptide S receptor


(Homo sapiens (Human))		BDBM50322837
PNG
(CHEMBL1210311 | rac-N-(1-(4-fluoropiperidin-1-yl)-...)
Show SMILES CCC(C)(CCN1CCC(F)CC1)N(Cc1cc2ccccc2n(C)c1=O)C(=O)C1CCCCC1
Show InChI InChI=1S/C29H42FN3O2/c1-4-29(2,16-19-32-17-14-25(30)15-18-32)33(28(35)22-10-6-5-7-11-22)21-24-20-23-12-8-9-13-26(23)31(3)27(24)34/h8-9,12-13,20,22,25H,4-7,10-11,14-19,21H2,1-3H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR as...

Bioorg Med Chem Lett 20: 4700-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.143
BindingDB Entry DOI: 10.7270/Q2PR7W6H
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50477421
PNG
(CHEMBL394251)
Show SMILES CN(C)C(=O)Cc1ccccc1CNC(=O)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O
Show InChI InChI=1S/C24H27N5O5S/c1-28(2)19(30)14-16-8-3-4-9-17(16)15-26-24(32)21-22(31)20-18(10-7-11-25-20)23(27-21)29-12-5-6-13-35(29,33)34/h3-4,7-11,31H,5-6,12-15H2,1-2H3,(H,26,32)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase catalyzed strand transfer activity

Bioorg Med Chem Lett 17: 1392-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.080
BindingDB Entry DOI: 10.7270/Q2TM7DWJ
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50479323
PNG
(CHEMBL476564)
Show SMILES CCN1CC(CC1=O)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12
Show InChI InChI=1S/C22H21FN4O3/c1-2-27-12-14(10-17(27)28)18-16-4-3-9-24-19(16)21(29)20(26-18)22(30)25-11-13-5-7-15(23)8-6-13/h3-9,14,29H,2,10-12H2,1H3,(H,25,30)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV1 integrase strand transfer activity using immobilized DNA substrate

Bioorg Med Chem Lett 18: 5307-10 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.038
BindingDB Entry DOI: 10.7270/Q2TH8QG7
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Rattus norvegicus (Rat))		BDBM50086213
PNG
(CHEMBL3425734)
Show SMILES Oc1cn(ccc1=O)-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C17H13NO2/c19-16-9-10-18(12-17(16)20)15-8-4-7-14(11-15)13-5-2-1-3-6-13/h1-12,20H
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat membrane bound COMT expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL using dopamine/SAM as substrate/cofactor pre...

ACS Med Chem Lett 6: 318-23 (2015)


Article DOI: 10.1021/ml500502d
BindingDB Entry DOI: 10.7270/Q2K35WDZ
More data for this
Ligand-Target Pair
Neuropeptide S receptor


(Homo sapiens (Human))		BDBM50322842
PNG
(CHEMBL1210177 | N-((1-methyl-2-oxo-1,2-dihydroquin...)
Show SMILES CN1CCN(CC1)C1(CN(Cc2cc3ccccc3n(C)c2=O)C(=O)C2CCCCC2)CCCCC1
Show InChI InChI=1S/C30H44N4O2/c1-31-17-19-34(20-18-31)30(15-9-4-10-16-30)23-33(29(36)24-11-5-3-6-12-24)22-26-21-25-13-7-8-14-27(25)32(2)28(26)35/h7-8,13-14,21,24H,3-6,9-12,15-20,22-23H2,1-2H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR as...

Bioorg Med Chem Lett 20: 4700-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.143
BindingDB Entry DOI: 10.7270/Q2PR7W6H
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Rattus norvegicus (Rat))		BDBM50086214
PNG
(CHEMBL3425744)
Show SMILES OB(O)c1cn(cc(O)c1=O)-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C17H14BNO4/c20-16-11-19(10-15(17(16)21)18(22)23)14-8-4-7-13(9-14)12-5-2-1-3-6-12/h1-11,20,22-23H
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat membrane bound COMT expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL using dopamine/SAM as substrate/cofactor pre...

ACS Med Chem Lett 6: 318-23 (2015)


Article DOI: 10.1021/ml500502d
BindingDB Entry DOI: 10.7270/Q2K35WDZ
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Rattus norvegicus (Rat))		BDBM50086210
PNG
(CHEMBL3425739)
Show SMILES OC(c1ccccc1)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C24H19NO3/c26-22-15-21(24(28)18-10-5-2-6-11-18)25(16-23(22)27)20-13-7-12-19(14-20)17-8-3-1-4-9-17/h1-16,24,27-28H
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat membrane bound COMT expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL using dopamine/SAM as substrate/cofactor pre...

ACS Med Chem Lett 6: 318-23 (2015)


Article DOI: 10.1021/ml500502d
BindingDB Entry DOI: 10.7270/Q2K35WDZ
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50479324
PNG
(CHEMBL476357)
Show SMILES CN1CC(CC1=O)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12
Show InChI InChI=1S/C21H19FN4O3/c1-26-11-13(9-16(26)27)17-15-3-2-8-23-18(15)20(28)19(25-17)21(29)24-10-12-4-6-14(22)7-5-12/h2-8,13,28H,9-11H2,1H3,(H,24,29)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV1 integrase strand transfer activity using immobilized DNA substrate

Bioorg Med Chem Lett 18: 5307-10 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.038
BindingDB Entry DOI: 10.7270/Q2TH8QG7
More data for this
Ligand-Target Pair
Neuropeptide S receptor


(Homo sapiens (Human))		BDBM50322838
PNG
(CHEMBL1210312 | rac-N-(1-(4,4-difluoropiperidin-1-...)
Show SMILES CCC(C)(CCN1CCC(F)(F)CC1)N(Cc1cc2ccccc2n(C)c1=O)C(=O)C1CCCCC1
Show InChI InChI=1S/C29H41F2N3O2/c1-4-28(2,14-17-33-18-15-29(30,31)16-19-33)34(27(36)22-10-6-5-7-11-22)21-24-20-23-12-8-9-13-25(23)32(3)26(24)35/h8-9,12-13,20,22H,4-7,10-11,14-19,21H2,1-3H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR as...

Bioorg Med Chem Lett 20: 4700-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.143
BindingDB Entry DOI: 10.7270/Q2PR7W6H
More data for this
Ligand-Target Pair
Neuropeptide S receptor


(Homo sapiens (Human))		BDBM50322839
PNG
(CHEMBL1210313 | N-(3-methyl-1-morpholinopentan-3-y...)
Show SMILES CCC(C)(CCN1CCOCC1)N(Cc1cc2ccccc2n(C)c1=O)C(=O)C1CCCCC1
Show InChI InChI=1S/C28H41N3O3/c1-4-28(2,14-15-30-16-18-34-19-17-30)31(27(33)22-10-6-5-7-11-22)21-24-20-23-12-8-9-13-25(23)29(3)26(24)32/h8-9,12-13,20,22H,4-7,10-11,14-19,21H2,1-3H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR as...

Bioorg Med Chem Lett 20: 4700-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.143
BindingDB Entry DOI: 10.7270/Q2PR7W6H
More data for this
Ligand-Target Pair
Neuropeptide S receptor


(Homo sapiens (Human))		BDBM50322839
PNG
(CHEMBL1210313 | N-(3-methyl-1-morpholinopentan-3-y...)
Show SMILES CCC(C)(CCN1CCOCC1)N(Cc1cc2ccccc2n(C)c1=O)C(=O)C1CCCCC1
Show InChI InChI=1S/C28H41N3O3/c1-4-28(2,14-15-30-16-18-34-19-17-30)31(27(33)22-10-6-5-7-11-22)21-24-20-23-12-8-9-13-25(23)29(3)26(24)32/h8-9,12-13,20,22H,4-7,10-11,14-19,21H2,1-3H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR as...

Bioorg Med Chem Lett 20: 4700-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.143
BindingDB Entry DOI: 10.7270/Q2PR7W6H
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50479322
PNG
(CHEMBL514836)
Show SMILES Oc1c(nc(C2CNC(=O)C2)c2cccnc12)C(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C20H17FN4O3/c21-13-5-3-11(4-6-13)9-24-20(28)18-19(27)17-14(2-1-7-22-17)16(25-18)12-8-15(26)23-10-12/h1-7,12,27H,8-10H2,(H,23,26)(H,24,28)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV1 integrase strand transfer activity using immobilized DNA substrate

Bioorg Med Chem Lett 18: 5307-10 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.038
BindingDB Entry DOI: 10.7270/Q2TH8QG7
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50479325
PNG
(CHEMBL514555)
Show SMILES CCN1CC(CC1=O)c1nc(C(=O)NCc2ccc(F)cc2S(C)(=O)=O)c(O)c2ncccc12
Show InChI InChI=1S/C23H23FN4O5S/c1-3-28-12-14(9-18(28)29)19-16-5-4-8-25-20(16)22(30)21(27-19)23(31)26-11-13-6-7-15(24)10-17(13)34(2,32)33/h4-8,10,14,30H,3,9,11-12H2,1-2H3,(H,26,31)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV1 integrase strand transfer activity using immobilized DNA substrate

Bioorg Med Chem Lett 18: 5307-10 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.038
BindingDB Entry DOI: 10.7270/Q2TH8QG7
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50477419
PNG
(CHEMBL247570)
Show SMILES CN(C)S(=O)(=O)c1cc(F)ccc1CNC(=O)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O
Show InChI InChI=1S/C22H24FN5O6S2/c1-27(2)36(33,34)17-12-15(23)8-7-14(17)13-25-22(30)19-20(29)18-16(6-5-9-24-18)21(26-19)28-10-3-4-11-35(28,31)32/h5-9,12,29H,3-4,10-11,13H2,1-2H3,(H,25,30)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase catalyzed strand transfer activity

Bioorg Med Chem Lett 17: 1392-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.080
BindingDB Entry DOI: 10.7270/Q2TM7DWJ
More data for this
Ligand-Target Pair
Neuropeptide S receptor


(Homo sapiens (Human))		BDBM50322834
PNG
(CHEMBL1210242 | N-((1-methyl-2-oxo-1,2-dihydroquin...)
Show SMILES Cn1c2ccccc2cc(CN(C(=O)C2CCCCC2)C(C)(C)CCN2CCCCC2)c1=O
Show InChI InChI=1S/C28H41N3O2/c1-28(2,16-19-30-17-10-5-11-18-30)31(27(33)22-12-6-4-7-13-22)21-24-20-23-14-8-9-15-25(23)29(3)26(24)32/h8-9,14-15,20,22H,4-7,10-13,16-19,21H2,1-3H3
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n/an/a 31n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR as...

Bioorg Med Chem Lett 20: 4700-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.143
BindingDB Entry DOI: 10.7270/Q2PR7W6H
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50479321
PNG
(CHEMBL478239)
Show SMILES CN(C)C(=O)CN1CC(CC1=O)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12
Show InChI InChI=1S/C24H24FN5O4/c1-29(2)19(32)13-30-12-15(10-18(30)31)20-17-4-3-9-26-21(17)23(33)22(28-20)24(34)27-11-14-5-7-16(25)8-6-14/h3-9,15,33H,10-13H2,1-2H3,(H,27,34)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV1 integrase strand transfer activity using immobilized DNA substrate

Bioorg Med Chem Lett 18: 5307-10 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.038
BindingDB Entry DOI: 10.7270/Q2TH8QG7
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM28236
PNG
(CHEMBL199145 | N-[(4-fluorophenyl)methyl]-8-hydrox...)
Show SMILES Oc1c(ncc2cccnc12)C(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C16H12FN3O2/c17-12-5-3-10(4-6-12)8-20-16(22)14-15(21)13-11(9-19-14)2-1-7-18-13/h1-7,9,21H,8H2,(H,20,22)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV1 integrase strand transfer activity using immobilized DNA substrate

Bioorg Med Chem Lett 18: 5307-10 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.038
BindingDB Entry DOI: 10.7270/Q2TH8QG7
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM28236
PNG
(CHEMBL199145 | N-[(4-fluorophenyl)methyl]-8-hydrox...)
Show SMILES Oc1c(ncc2cccnc12)C(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C16H12FN3O2/c17-12-5-3-10(4-6-12)8-20-16(22)14-15(21)13-11(9-19-14)2-1-7-18-13/h1-7,9,21H,8H2,(H,20,22)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase catalyzed strand transfer activity

Bioorg Med Chem Lett 17: 1392-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.080
BindingDB Entry DOI: 10.7270/Q2TM7DWJ
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50479326
PNG
(CHEMBL476565)
Show SMILES CC(C)N1CC(CC1=O)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12
Show InChI InChI=1S/C23H23FN4O3/c1-13(2)28-12-15(10-18(28)29)19-17-4-3-9-25-20(17)22(30)21(27-19)23(31)26-11-14-5-7-16(24)8-6-14/h3-9,13,15,30H,10-12H2,1-2H3,(H,26,31)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV1 integrase strand transfer activity using immobilized DNA substrate

Bioorg Med Chem Lett 18: 5307-10 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.038
BindingDB Entry DOI: 10.7270/Q2TH8QG7
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50477424
PNG
(CHEMBL437940)
Show SMILES CNS(=O)(=O)c1cc(F)ccc1CNC(=O)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O
Show InChI InChI=1S/C21H22FN5O6S2/c1-23-35(32,33)16-11-14(22)7-6-13(16)12-25-21(29)18-19(28)17-15(5-4-8-24-17)20(26-18)27-9-2-3-10-34(27,30)31/h4-8,11,23,28H,2-3,9-10,12H2,1H3,(H,25,29)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase catalyzed strand transfer activity

Bioorg Med Chem Lett 17: 1392-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.080
BindingDB Entry DOI: 10.7270/Q2TM7DWJ
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Homo sapiens (Human))		BDBM50086213
PNG
(CHEMBL3425734)
Show SMILES Oc1cn(ccc1=O)-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C17H13NO2/c19-16-9-10-18(12-17(16)20)15-8-4-7-14(11-15)13-5-2-1-3-6-13/h1-12,20H
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n/an/a 47n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...

ACS Med Chem Lett 6: 318-23 (2015)


Article DOI: 10.1021/ml500502d
BindingDB Entry DOI: 10.7270/Q2K35WDZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Integrase


(Human immunodeficiency virus 1)		BDBM50477417
PNG
(CHEMBL246774)
Show SMILES CNC(=O)c1cc(F)ccc1CNC(=O)c1ncc2cccnc2c1O
Show InChI InChI=1S/C18H15FN4O3/c1-20-17(25)13-7-12(19)5-4-10(13)8-23-18(26)15-16(24)14-11(9-22-15)3-2-6-21-14/h2-7,9,24H,8H2,1H3,(H,20,25)(H,23,26)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase catalyzed strand transfer activity

Bioorg Med Chem Lett 17: 1392-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.080
BindingDB Entry DOI: 10.7270/Q2TM7DWJ
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Homo sapiens (Human))		BDBM50086220
PNG
(CHEMBL3425735)
Show SMILES Cc1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C18H15NO2/c1-13-10-17(20)18(21)12-19(13)16-9-5-8-15(11-16)14-6-3-2-4-7-14/h2-12,21H,1H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...

ACS Med Chem Lett 6: 318-23 (2015)


Article DOI: 10.1021/ml500502d
BindingDB Entry DOI: 10.7270/Q2K35WDZ
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Rattus norvegicus (Rat))		BDBM50086211
PNG
(CHEMBL3425738)
Show SMILES CC(O)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C19H17NO3/c1-13(21)17-11-18(22)19(23)12-20(17)16-9-5-8-15(10-16)14-6-3-2-4-7-14/h2-13,21,23H,1H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat membrane bound COMT expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL using dopamine/SAM as substrate/cofactor pre...

ACS Med Chem Lett 6: 318-23 (2015)


Article DOI: 10.1021/ml500502d
BindingDB Entry DOI: 10.7270/Q2K35WDZ
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Rattus norvegicus (Rat))		BDBM50086211
PNG
(CHEMBL3425738)
Show SMILES CC(O)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C19H17NO3/c1-13(21)17-11-18(22)19(23)12-20(17)16-9-5-8-15(10-16)14-6-3-2-4-7-14/h2-13,21,23H,1H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat membrane bound COMT expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL using dopamine/SAM as substrate/cofactor pre...

ACS Med Chem Lett 6: 318-23 (2015)


Article DOI: 10.1021/ml500502d
BindingDB Entry DOI: 10.7270/Q2K35WDZ
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Homo sapiens (Human))		BDBM50086218
PNG
(CHEMBL3425740)
Show SMILES CCCC(O)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C21H21NO3/c1-2-7-19(23)18-13-20(24)21(25)14-22(18)17-11-6-10-16(12-17)15-8-4-3-5-9-15/h3-6,8-14,19,23,25H,2,7H2,1H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...

ACS Med Chem Lett 6: 318-23 (2015)


Article DOI: 10.1021/ml500502d
BindingDB Entry DOI: 10.7270/Q2K35WDZ
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Homo sapiens (Human))		BDBM50086211
PNG
(CHEMBL3425738)
Show SMILES CC(O)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C19H17NO3/c1-13(21)17-11-18(22)19(23)12-20(17)16-9-5-8-15(10-16)14-6-3-2-4-7-14/h2-13,21,23H,1H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...

ACS Med Chem Lett 6: 318-23 (2015)


Article DOI: 10.1021/ml500502d
BindingDB Entry DOI: 10.7270/Q2K35WDZ
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Homo sapiens (Human))		BDBM50086211
PNG
(CHEMBL3425738)
Show SMILES CC(O)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C19H17NO3/c1-13(21)17-11-18(22)19(23)12-20(17)16-9-5-8-15(10-16)14-6-3-2-4-7-14/h2-13,21,23H,1H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...

ACS Med Chem Lett 6: 318-23 (2015)


Article DOI: 10.1021/ml500502d
BindingDB Entry DOI: 10.7270/Q2K35WDZ
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Rattus norvegicus (Rat))		BDBM50086212
PNG
(CHEMBL3425737)
Show SMILES CC(C)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C20H19NO2/c1-14(2)18-12-19(22)20(23)13-21(18)17-10-6-9-16(11-17)15-7-4-3-5-8-15/h3-14,23H,1-2H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat membrane bound COMT expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL using dopamine/SAM as substrate/cofactor pre...

ACS Med Chem Lett 6: 318-23 (2015)


Article DOI: 10.1021/ml500502d
BindingDB Entry DOI: 10.7270/Q2K35WDZ
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Homo sapiens (Human))		BDBM50086219
PNG
(CHEMBL3425736)
Show SMILES Oc1cn(-c2cccc(c2)-c2ccccc2)c(cc1=O)-c1ccccc1
Show InChI InChI=1S/C23H17NO2/c25-22-15-21(18-10-5-2-6-11-18)24(16-23(22)26)20-13-7-12-19(14-20)17-8-3-1-4-9-17/h1-16,26H
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...

ACS Med Chem Lett 6: 318-23 (2015)


Article DOI: 10.1021/ml500502d
BindingDB Entry DOI: 10.7270/Q2K35WDZ
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Homo sapiens (Human))		BDBM50086210
PNG
(CHEMBL3425739)
Show SMILES OC(c1ccccc1)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C24H19NO3/c26-22-15-21(24(28)18-10-5-2-6-11-18)25(16-23(22)27)20-13-7-12-19(14-20)17-8-3-1-4-9-17/h1-16,24,27-28H
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as subst...

ACS Med Chem Lett 6: 318-23 (2015)


Article DOI: 10.1021/ml500502d
BindingDB Entry DOI: 10.7270/Q2K35WDZ
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Rattus norvegicus (Rat))		BDBM50086218
PNG
(CHEMBL3425740)
Show SMILES CCCC(O)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C21H21NO3/c1-2-7-19(23)18-13-20(24)21(25)14-22(18)17-11-6-10-16(12-17)15-8-4-3-5-9-15/h3-6,8-14,19,23,25H,2,7H2,1H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat membrane bound COMT expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL using dopamine/SAM as substrate/cofactor pre...

ACS Med Chem Lett 6: 318-23 (2015)


Article DOI: 10.1021/ml500502d
BindingDB Entry DOI: 10.7270/Q2K35WDZ
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50023915
PNG
(CHEMBL343646)
Show SMILES CC(C)Oc1ccc(Cc2ccccc2)cc1C(=O)CC(=O)C(O)=O
Show InChI InChI=1S/C20H20O5/c1-13(2)25-19-9-8-15(10-14-6-4-3-5-7-14)11-16(19)17(21)12-18(22)20(23)24/h3-9,11,13H,10,12H2,1-2H3,(H,23,24)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against recombinant HIV-1 Integrase (0.1 uM) in strand transfer enzyme assay

J Med Chem 43: 4923-6 (2001)


BindingDB Entry DOI: 10.7270/Q2930SFS
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50023918
PNG
(CHEMBL357909)
Show SMILES OC(=O)C(=O)CC(=O)c1cccc(Cc2ccccc2Cl)c1
Show InChI InChI=1S/C17H13ClO4/c18-14-7-2-1-5-12(14)8-11-4-3-6-13(9-11)15(19)10-16(20)17(21)22/h1-7,9H,8,10H2,(H,21,22)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay.

J Med Chem 43: 4923-6 (2001)


BindingDB Entry DOI: 10.7270/Q2930SFS
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50023917
PNG
(CHEMBL147147)
Show SMILES OC(=O)C(=O)CC(=O)c1cccc(Cc2ccc(F)cc2)c1
Show InChI InChI=1S/C17H13FO4/c18-14-6-4-11(5-7-14)8-12-2-1-3-13(9-12)15(19)10-16(20)17(21)22/h1-7,9H,8,10H2,(H,21,22)
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n/an/a<100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay.

J Med Chem 43: 4923-6 (2001)


BindingDB Entry DOI: 10.7270/Q2930SFS
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50095515
PNG
(4-[3-(2-Fluoro-benzyl)-phenyl]-2,4-dioxo-butyric a...)
Show SMILES OC(=O)C(=O)CC(=O)c1cccc(Cc2ccccc2F)c1
Show InChI InChI=1S/C17H13FO4/c18-14-7-2-1-5-12(14)8-11-4-3-6-13(9-11)15(19)10-16(20)17(21)22/h1-7,9H,8,10H2,(H,21,22)
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n/an/a<100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay.

J Med Chem 43: 4923-6 (2001)


BindingDB Entry DOI: 10.7270/Q2930SFS
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50023916
PNG
(CHEMBL145335)
Show SMILES OC(=O)C(=O)CC(=O)c1cccc(Cc2cccc(Cl)c2)c1
Show InChI InChI=1S/C17H13ClO4/c18-14-6-2-4-12(9-14)7-11-3-1-5-13(8-11)15(19)10-16(20)17(21)22/h1-6,8-9H,7,10H2,(H,21,22)
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n/an/a<100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay.

J Med Chem 43: 4923-6 (2001)


BindingDB Entry DOI: 10.7270/Q2930SFS
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50176132
PNG
((Z)-4-(5-Benzyl-2-methoxy-phenyl)-2-hydroxy-4-oxo-...)
Show SMILES COc1ccc(Cc2ccccc2)cc1C(=O)CC(=O)C(O)=O
Show InChI InChI=1S/C18H16O5/c1-23-17-8-7-13(9-12-5-3-2-4-6-12)10-14(17)15(19)11-16(20)18(21)22/h2-8,10H,9,11H2,1H3,(H,21,22)
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n/an/a<100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay.

J Med Chem 43: 4923-6 (2001)


BindingDB Entry DOI: 10.7270/Q2930SFS
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50023914
PNG
(CHEMBL148241)
Show SMILES CCOc1ccc(Cc2ccccc2)cc1C(=O)CC(=O)C(O)=O
Show InChI InChI=1S/C19H18O5/c1-2-24-18-9-8-14(10-13-6-4-3-5-7-13)11-15(18)16(20)12-17(21)19(22)23/h3-9,11H,2,10,12H2,1H3,(H,22,23)
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n/an/a<100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay.

J Med Chem 43: 4923-6 (2001)


BindingDB Entry DOI: 10.7270/Q2930SFS
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM23400
PNG
((2Z)-4-(3-benzylphenyl)-2-hydroxy-4-oxobut-2-enoic...)
Show SMILES OC(=O)C(=O)CC(=O)c1cccc(Cc2ccccc2)c1
Show InChI InChI=1S/C17H14O4/c18-15(11-16(19)17(20)21)14-8-4-7-13(10-14)9-12-5-2-1-3-6-12/h1-8,10H,9,11H2,(H,20,21)
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n/an/a<100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay.

J Med Chem 43: 4923-6 (2001)


BindingDB Entry DOI: 10.7270/Q2930SFS
More data for this
Ligand-Target Pair
Neuropeptide S receptor


(Homo sapiens (Human))		BDBM50322840
PNG
(CHEMBL1210411 | rac-N-(3-ethyl-1-morpholinopentan-...)
Show SMILES CCC(CC)(CCN1CCOCC1)N(Cc1cc2ccccc2n(C)c1=O)C(=O)C1CCCCC1
Show InChI InChI=1S/C29H43N3O3/c1-4-29(5-2,15-16-31-17-19-35-20-18-31)32(28(34)23-11-7-6-8-12-23)22-25-21-24-13-9-10-14-26(24)30(3)27(25)33/h9-10,13-14,21,23H,4-8,11-12,15-20,22H2,1-3H3
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n/an/a 103n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR as...

Bioorg Med Chem Lett 20: 4700-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.143
BindingDB Entry DOI: 10.7270/Q2PR7W6H
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50477420
PNG
(CHEMBL245717)
Show SMILES CN(C)C(=O)c1cc(F)ccc1CNC(=O)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O
Show InChI InChI=1S/C23H24FN5O5S/c1-28(2)23(32)17-12-15(24)8-7-14(17)13-26-22(31)19-20(30)18-16(6-5-9-25-18)21(27-19)29-10-3-4-11-35(29,33)34/h5-9,12,30H,3-4,10-11,13H2,1-2H3,(H,26,31)
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n/an/a 110n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase catalyzed strand transfer activity

Bioorg Med Chem Lett 17: 1392-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.080
BindingDB Entry DOI: 10.7270/Q2TM7DWJ
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50479320
PNG
(CHEMBL478452)
Show SMILES CN1CC(CC1=O)c1nc(C(=O)NCc2ccc(F)cc2S(C)(=O)=O)c(O)c2ncccc12
Show InChI InChI=1S/C22H21FN4O5S/c1-27-11-13(8-17(27)28)18-15-4-3-7-24-19(15)21(29)20(26-18)22(30)25-10-12-5-6-14(23)9-16(12)33(2,31)32/h3-7,9,13,29H,8,10-11H2,1-2H3,(H,25,30)
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n/an/a 123n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV1 integrase strand transfer activity using immobilized DNA substrate

Bioorg Med Chem Lett 18: 5307-10 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.038
BindingDB Entry DOI: 10.7270/Q2TH8QG7
More data for this
Ligand-Target Pair
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