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Compile Data Set for Download or QSAR

Found 813 hits with Last Name = 'graham' and Initial = 'j'   
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
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50231459
PNG
(CHEMBL252818 | N-(6-(2-(4-(benzo[d]isothiazol-3-yl...)
Show SMILES CC(=O)NC1CCc2ccc(CCN3CCN(CC3)c3nsc4ccccc34)cc12 |w:4.3|
Show InChI InChI=1S/C24H28N4OS/c1-17(29)25-22-9-8-19-7-6-18(16-21(19)22)10-11-27-12-14-28(15-13-27)24-20-4-2-3-5-23(20)30-26-24/h2-7,16,22H,8-15H2,1H3,(H,25,29)
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 0.0100n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in Swiss 3T3 cells

Bioorg Med Chem Lett 18: 489-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.106
BindingDB Entry DOI: 10.7270/Q2611023
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50231448
PNG
(CHEMBL253022 | N-(6-(2-(4-(benzo[d]isothiazol-3-yl...)
Show SMILES CCC(=O)NC1CCc2ccc(CCN3CCN(CC3)c3nsc4ccccc34)cc12 |w:5.4|
Show InChI InChI=1S/C25H30N4OS/c1-2-24(30)26-22-10-9-19-8-7-18(17-21(19)22)11-12-28-13-15-29(16-14-28)25-20-5-3-4-6-23(20)31-27-25/h3-8,17,22H,2,9-16H2,1H3,(H,26,30)
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 0.0100n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in Swiss 3T3 cells

Bioorg Med Chem Lett 18: 489-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.106
BindingDB Entry DOI: 10.7270/Q2611023
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50231440
PNG
(CHEMBL253878 | N-(6-(2-(4-(benzo[d]isothiazol-3-yl...)
Show SMILES O=C(Cc1ccccc1)NC1CCc2ccc(CCN3CCN(CC3)c3nsc4ccccc34)cc12 |w:10.10|
Show InChI InChI=1S/C30H32N4OS/c35-29(21-22-6-2-1-3-7-22)31-27-13-12-24-11-10-23(20-26(24)27)14-15-33-16-18-34(19-17-33)30-25-8-4-5-9-28(25)36-32-30/h1-11,20,27H,12-19,21H2,(H,31,35)
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 0.0400n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in Swiss 3T3 cells

Bioorg Med Chem Lett 18: 489-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.106
BindingDB Entry DOI: 10.7270/Q2611023
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepacivirus C)		BDBM50485494
PNG
(CHEMBL2063089)
Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@H](C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@@]1([H])C=C)C(=O)NS(=O)(=O)C1CC1)Oc1cc3cc(OC)ccc3nc1CCCCC2)C(C)(C)C |r|
Show InChI InChI=1S/C39H51N5O9S/c1-6-24-20-39(24,36(47)43-54(49,50)27-13-14-27)42-34(45)30-19-26-21-44(30)35(46)33(38(2,3)4)41-37(48)53-31-17-22(31)10-8-7-9-11-29-32(52-26)18-23-16-25(51-5)12-15-28(23)40-29/h6,12,15-16,18,22,24,26-27,30-31,33H,1,7-11,13-14,17,19-21H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t22-,24-,26-,30+,31-,33-,39-/m1/s1
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 0.0500n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease D168V mutant expressed in Escherichia coli by time-resolved fluorescence ana...

ACS Med Chem Lett 3: 332-6 (2012)


Article DOI: 10.1021/ml300017p
BindingDB Entry DOI: 10.7270/Q2KH0R6V
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepacivirus C)		BDBM50485491
PNG
(CHEMBL2063088)
Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)O[C@]1([H])CCC[C@@]1([H])CCCCCc1nc3ccc(OC)cc3cc1O2)C(C)(C)C)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r|
Show InChI InChI=1S/C41H55N5O9S/c1-6-26-22-41(26,38(49)45-56(51,52)29-16-17-29)44-36(47)32-21-28-23-46(32)37(48)35(40(2,3)4)43-39(50)55-33-14-10-12-24(33)11-8-7-9-13-31-34(54-28)20-25-19-27(53-5)15-18-30(25)42-31/h6,15,18-20,24,26,28-29,32-33,35H,1,7-14,16-17,21-23H2,2-5H3,(H,43,50)(H,44,47)(H,45,49)/t24-,26-,28-,32+,33-,35-,41-/m1/s1
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 0.0600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease D168V mutant expressed in Escherichia coli by time-resolved fluorescence ana...

ACS Med Chem Lett 3: 332-6 (2012)


Article DOI: 10.1021/ml300017p
BindingDB Entry DOI: 10.7270/Q2KH0R6V
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50048803
PNG
(5-(2-(4-(benzo[d]isothiazol-3-yl)piperazin-1-yl)et...)
Show SMILES Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2ccccc12
Show InChI InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)
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 0.0800n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in Swiss 3T3 cells

Bioorg Med Chem Lett 18: 489-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.106
BindingDB Entry DOI: 10.7270/Q2611023
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50231445
PNG
(CHEMBL251834 | N-(6-(2-(4-(benzo[d]isothiazol-3-yl...)
Show SMILES O=C(NC1CCc2ccc(CCN3CCN(CC3)c3nsc4ccccc34)cc12)c1ccno1 |w:3.2|
Show InChI InChI=1S/C26H27N5O2S/c32-26(23-9-11-27-33-23)28-22-8-7-19-6-5-18(17-21(19)22)10-12-30-13-15-31(16-14-30)25-20-3-1-2-4-24(20)34-29-25/h1-6,9,11,17,22H,7-8,10,12-16H2,(H,28,32)
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 0.0800n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in Swiss 3T3 cells

Bioorg Med Chem Lett 18: 489-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.106
BindingDB Entry DOI: 10.7270/Q2611023
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50231453
PNG
(6-(2-(4-(benzo[d]isothiazol-3-yl)piperazin-1-yl)et...)
Show SMILES NC1CCc2ccc(CCN3CCN(CC3)c3nsc4ccccc34)cc12 |w:1.0|
Show InChI InChI=1S/C22H26N4S/c23-20-8-7-17-6-5-16(15-19(17)20)9-10-25-11-13-26(14-12-25)22-18-3-1-2-4-21(18)27-24-22/h1-6,15,20H,7-14,23H2
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 0.0900n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in Swiss 3T3 cells

Bioorg Med Chem Lett 18: 489-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.106
BindingDB Entry DOI: 10.7270/Q2611023
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50231452
PNG
(CHEMBL253439 | N-(6-(2-(4-(benzo[d]isothiazol-3-yl...)
Show SMILES Clc1ccc(cc1)C(=O)NC1CCc2ccc(CCN3CCN(CC3)c3nsc4ccccc34)cc12 |w:10.10|
Show InChI InChI=1S/C29H29ClN4OS/c30-23-10-7-22(8-11-23)29(35)31-26-12-9-21-6-5-20(19-25(21)26)13-14-33-15-17-34(18-16-33)28-24-3-1-2-4-27(24)36-32-28/h1-8,10-11,19,26H,9,12-18H2,(H,31,35)
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 0.100n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in Swiss 3T3 cells

Bioorg Med Chem Lett 18: 489-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.106
BindingDB Entry DOI: 10.7270/Q2611023
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepacivirus C)		BDBM50485492
PNG
(Grazoprevir | Grazoprevir monohydrate | MK-5172 | ...)
Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@H](C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)Oc1nc3cc(OC)ccc3nc1CCCCC2)C(C)(C)C |r|
Show InChI InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1
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 0.140n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease D168V mutant expressed in Escherichia coli by time-resolved fluorescence ana...

ACS Med Chem Lett 3: 332-6 (2012)


Article DOI: 10.1021/ml300017p
BindingDB Entry DOI: 10.7270/Q2KH0R6V
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50231449
PNG
(CHEMBL398711 | N-(5-(2-(4-(benzo[d]isothiazol-3-yl...)
Show SMILES FC(F)(F)C(=O)NC1CCc2cc(CCN3CCN(CC3)c3nsc4ccccc34)ccc12 |w:7.6|
Show InChI InChI=1S/C24H25F3N4OS/c25-24(26,27)23(32)28-20-8-6-17-15-16(5-7-18(17)20)9-10-30-11-13-31(14-12-30)22-19-3-1-2-4-21(19)33-29-22/h1-5,7,15,20H,6,8-14H2,(H,28,32)
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 0.150n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in Swiss 3T3 cells

Bioorg Med Chem Lett 18: 489-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.106
BindingDB Entry DOI: 10.7270/Q2611023
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepacivirus C)		BDBM50486093
PNG
(CHEMBL2203889)
Show SMILES CCOc1cc2O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)N3CC(C3)OCCC\C=C\c3cc2c(cc3OC)n1)C1CCCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r,t:28|
Show InChI InChI=1S/C43H56N6O10S/c1-4-28-22-43(28,41(52)47-60(54,55)31-15-16-31)46-39(50)34-19-29-25-49(34)40(51)38(26-12-8-6-9-13-26)45-42(53)48-23-30(24-48)58-17-11-7-10-14-27-18-32-33(20-35(27)56-3)44-37(57-5-2)21-36(32)59-29/h4,10,14,18,20-21,26,28-31,34,38H,1,5-9,11-13,15-17,19,22-25H2,2-3H3,(H,45,53)(H,46,50)(H,47,52)/b14-10+/t28-,29-,34+,38+,43-/m1/s1
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 0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay

Bioorg Med Chem Lett 22: 7207-13 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.061
BindingDB Entry DOI: 10.7270/Q28D0041
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50231441
PNG
(CHEMBL252031 | N-(5-(2-(4-(benzo[d]isothiazol-3-yl...)
Show SMILES CCC(=O)NC1CCc2cc(CCN3CCN(CC3)c3nsc4ccccc34)ccc12 |w:5.4|
Show InChI InChI=1S/C25H30N4OS/c1-2-24(30)26-22-10-8-19-17-18(7-9-20(19)22)11-12-28-13-15-29(16-14-28)25-21-5-3-4-6-23(21)31-27-25/h3-7,9,17,22H,2,8,10-16H2,1H3,(H,26,30)
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 0.25n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in Swiss 3T3 cells

Bioorg Med Chem Lett 18: 489-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.106
BindingDB Entry DOI: 10.7270/Q2611023
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50231442
PNG
(CHEMBL253024 | N-(6-(2-(4-(benzo[d]isothiazol-3-yl...)
Show SMILES O=C(NC1CCc2ccc(CCN3CCN(CC3)c3nsc4ccccc34)cc12)C1CC1 |w:3.2|
Show InChI InChI=1S/C26H30N4OS/c31-26(20-7-8-20)27-23-10-9-19-6-5-18(17-22(19)23)11-12-29-13-15-30(16-14-29)25-21-3-1-2-4-24(21)32-28-25/h1-6,17,20,23H,7-16H2,(H,27,31)
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 0.300n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in Swiss 3T3 cells

Bioorg Med Chem Lett 18: 489-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.106
BindingDB Entry DOI: 10.7270/Q2611023
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))		BDBM50231449
PNG
(CHEMBL398711 | N-(5-(2-(4-(benzo[d]isothiazol-3-yl...)
Show SMILES FC(F)(F)C(=O)NC1CCc2cc(CCN3CCN(CC3)c3nsc4ccccc34)ccc12 |w:7.6|
Show InChI InChI=1S/C24H25F3N4OS/c25-24(26,27)23(32)28-20-8-6-17-15-16(5-7-18(17)20)9-10-30-11-13-31(14-12-30)22-19-3-1-2-4-21(19)33-29-22/h1-5,7,15,20H,6,8-14H2,(H,28,32)
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 0.300n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from rat adrenergic alpha1A receptor expressed in fibroblast cells

Bioorg Med Chem Lett 18: 489-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.106
BindingDB Entry DOI: 10.7270/Q2611023
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50231447
PNG
(CHEMBL252030 | N-(5-(2-(4-(benzo[d]isothiazol-3-yl...)
Show SMILES CC(=O)NC1CCc2cc(CCN3CCN(CC3)c3nsc4ccccc34)ccc12 |w:4.3|
Show InChI InChI=1S/C24H28N4OS/c1-17(29)25-22-9-7-19-16-18(6-8-20(19)22)10-11-27-12-14-28(15-13-27)24-21-4-2-3-5-23(21)30-26-24/h2-6,8,16,22H,7,9-15H2,1H3,(H,25,29)
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 0.330n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in Swiss 3T3 cells

Bioorg Med Chem Lett 18: 489-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.106
BindingDB Entry DOI: 10.7270/Q2611023
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepacivirus C)		BDBM50486108
PNG
(CHEMBL2203884)
Show SMILES [H][C@]12CCN(C1)C(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)Oc1cc(OCC)nc3cc(OC)c(cc13)\C=C\CO2 |r,t:64|
Show InChI InChI=1S/C42H54N6O10S/c1-4-27-22-42(27,40(51)46-59(53,54)30-13-14-30)45-38(49)33-19-29-24-48(33)39(50)37(25-10-7-6-8-11-25)44-41(52)47-16-15-28(23-47)57-17-9-12-26-18-31-32(20-34(26)55-3)43-36(56-5-2)21-35(31)58-29/h4,9,12,18,20-21,25,27-30,33,37H,1,5-8,10-11,13-17,19,22-24H2,2-3H3,(H,44,52)(H,45,49)(H,46,51)/b12-9+/t27-,28+,29-,33+,37+,42-/m1/s1
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 0.400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay

Bioorg Med Chem Lett 22: 7207-13 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.061
BindingDB Entry DOI: 10.7270/Q28D0041
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50231451
PNG
(CHEMBL400235 | N-(6-(2-(4-(benzo[d]isothiazol-3-yl...)
Show SMILES CCCC(=O)NC1CCc2ccc(CCN3CCN(CC3)c3nsc4ccccc34)cc12 |w:6.5|
Show InChI InChI=1S/C26H32N4OS/c1-2-5-25(31)27-23-11-10-20-9-8-19(18-22(20)23)12-13-29-14-16-30(17-15-29)26-21-6-3-4-7-24(21)32-28-26/h3-4,6-9,18,23H,2,5,10-17H2,1H3,(H,27,31)
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 0.450n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in Swiss 3T3 cells

Bioorg Med Chem Lett 18: 489-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.106
BindingDB Entry DOI: 10.7270/Q2611023
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))		BDBM50231441
PNG
(CHEMBL252031 | N-(5-(2-(4-(benzo[d]isothiazol-3-yl...)
Show SMILES CCC(=O)NC1CCc2cc(CCN3CCN(CC3)c3nsc4ccccc34)ccc12 |w:5.4|
Show InChI InChI=1S/C25H30N4OS/c1-2-24(30)26-22-10-8-19-17-18(7-9-20(19)22)11-12-28-13-15-29(16-14-28)25-21-5-3-4-6-23(21)31-27-25/h3-7,9,17,22H,2,8,10-16H2,1H3,(H,26,30)
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 0.450n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from rat adrenergic alpha1A receptor expressed in fibroblast cells

Bioorg Med Chem Lett 18: 489-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.106
BindingDB Entry DOI: 10.7270/Q2611023
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50231437
PNG
(CHEMBL252230 | N-(5-(2-(4-(benzo[d]isothiazol-3-yl...)
Show SMILES O=C(NC1CCc2cc(CCN3CCN(CC3)c3nsc4ccccc34)ccc12)C1CC1 |w:3.2|
Show InChI InChI=1S/C26H30N4OS/c31-26(19-6-7-19)27-23-10-8-20-17-18(5-9-21(20)23)11-12-29-13-15-30(16-14-29)25-22-3-1-2-4-24(22)32-28-25/h1-5,9,17,19,23H,6-8,10-16H2,(H,27,31)
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 0.450n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in Swiss 3T3 cells

Bioorg Med Chem Lett 18: 489-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.106
BindingDB Entry DOI: 10.7270/Q2611023
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))		BDBM50231460
PNG
(CHEMBL398525 | N-(5-(2-(4-(benzo[d]isothiazol-3-yl...)
Show SMILES CC(C)C(=O)NC1CCc2cc(CCN3CCN(CC3)c3nsc4ccccc34)ccc12 |w:6.5|
Show InChI InChI=1S/C26H32N4OS/c1-18(2)26(31)27-23-10-8-20-17-19(7-9-21(20)23)11-12-29-13-15-30(16-14-29)25-22-5-3-4-6-24(22)32-28-25/h3-7,9,17-18,23H,8,10-16H2,1-2H3,(H,27,31)
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 0.490n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from rat adrenergic alpha1A receptor expressed in fibroblast cells

Bioorg Med Chem Lett 18: 489-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.106
BindingDB Entry DOI: 10.7270/Q2611023
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50231443
PNG
(CHEMBL252228 | N-(5-(2-(4-(benzo[d]isothiazol-3-yl...)
Show SMILES CCCC(=O)NC1CCc2cc(CCN3CCN(CC3)c3nsc4ccccc34)ccc12 |w:6.5|
Show InChI InChI=1S/C26H32N4OS/c1-2-5-25(31)27-23-11-9-20-18-19(8-10-21(20)23)12-13-29-14-16-30(17-15-29)26-22-6-3-4-7-24(22)32-28-26/h3-4,6-8,10,18,23H,2,5,9,11-17H2,1H3,(H,27,31)
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 0.5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in Swiss 3T3 cells

Bioorg Med Chem Lett 18: 489-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.106
BindingDB Entry DOI: 10.7270/Q2611023
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50505279
PNG
(CHEMBL4436207)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(cc1)B(O)O |r|
Show InChI InChI=1S/C27H37BN2O9S/c1-18(2)15-30(40(35,36)21-10-8-20(9-11-21)28(33)34)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)39-25-17-38-26-22(25)12-13-37-26/h3-11,18,22-26,31,33-34H,12-17H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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 0.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
In vitro inhibitory effect of histamine H3 antagonist on the electrically evoked contractile response of isolated guinea pig jejunum segments.

Citation and Details
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))		BDBM50048803
PNG
(5-(2-(4-(benzo[d]isothiazol-3-yl)piperazin-1-yl)et...)
Show SMILES Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2ccccc12
Show InChI InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)
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 0.5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from rat adrenergic alpha1A receptor expressed in fibroblast cells

Bioorg Med Chem Lett 18: 489-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.106
BindingDB Entry DOI: 10.7270/Q2611023
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50231444
PNG
(CHEMBL398744 | N-(6-(2-(4-(benzo[d]isothiazol-3-yl...)
Show SMILES O=C(NC1CCc2ccc(CCN3CCN(CC3)c3nsc4ccccc34)cc12)c1ccco1 |w:3.2|
Show InChI InChI=1S/C27H28N4O2S/c32-27(24-5-3-17-33-24)28-23-10-9-20-8-7-19(18-22(20)23)11-12-30-13-15-31(16-14-30)26-21-4-1-2-6-25(21)34-29-26/h1-8,17-18,23H,9-16H2,(H,28,32)
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 0.550n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in Swiss 3T3 cells

Bioorg Med Chem Lett 18: 489-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.106
BindingDB Entry DOI: 10.7270/Q2611023
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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 0.600 -52.1n/an/an/an/an/a7.522



Vertex Pharmaceuticals (Europe) Limited



Assay Description
The kinase activity was determined by incubation of enzyme and its substrate, and test compound, in the presence ATP/[gamma-32P] ATP. After incubatio...

Nat Med 10: 262-7 (2004)


Article DOI: 10.1038/nm1003
BindingDB Entry DOI: 10.7270/Q25M63ZF
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50231460
PNG
(CHEMBL398525 | N-(5-(2-(4-(benzo[d]isothiazol-3-yl...)
Show SMILES CC(C)C(=O)NC1CCc2cc(CCN3CCN(CC3)c3nsc4ccccc34)ccc12 |w:6.5|
Show InChI InChI=1S/C26H32N4OS/c1-18(2)26(31)27-23-10-8-20-17-19(7-9-21(20)23)11-12-29-13-15-30(16-14-29)25-22-5-3-4-6-24(22)32-28-25/h3-7,9,17-18,23H,8,10-16H2,1-2H3,(H,27,31)
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 0.650n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in Swiss 3T3 cells

Bioorg Med Chem Lett 18: 489-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.106
BindingDB Entry DOI: 10.7270/Q2611023
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50231446
PNG
(CHEMBL252430 | N-(5-(2-(4-(benzo[d]isothiazol-3-yl...)
Show SMILES O=C(NC1CCc2cc(CCN3CCN(CC3)c3nsc4ccccc34)ccc12)c1cccnc1 |w:3.2|
Show InChI InChI=1S/C28H29N5OS/c34-28(22-4-3-12-29-19-22)30-25-10-8-21-18-20(7-9-23(21)25)11-13-32-14-16-33(17-15-32)27-24-5-1-2-6-26(24)35-31-27/h1-7,9,12,18-19,25H,8,10-11,13-17H2,(H,30,34)
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 0.680n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in Swiss 3T3 cells

Bioorg Med Chem Lett 18: 489-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.106
BindingDB Entry DOI: 10.7270/Q2611023
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepacivirus C)		BDBM50486111
PNG
(CHEMBL2203888)
Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)N1CCC(CC1)OCCC\C=C\c1cc3c(O2)cc(OCC)nc3cc1OC)C1CCCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r,wU:3.51,51.58,1.0,wD:49.54,8.44,t:24,(15.72,-7.19,;15.19,-8.98,;16.74,-8.96,;17.23,-10.43,;15.99,-11.35,;14.73,-10.45,;16.03,-12.89,;17.38,-13.63,;14.7,-13.69,;13.35,-12.94,;11.84,-15.21,;11.85,-16.54,;10.18,-15.2,;8.88,-16.01,;7.52,-15.29,;7.46,-13.75,;8.76,-12.92,;10.12,-13.66,;6.09,-13.03,;6.03,-11.49,;7.34,-10.67,;7.27,-9.13,;8.57,-8.31,;8.51,-6.78,;9.83,-5.96,;11.19,-6.69,;12.5,-5.86,;13.85,-6.58,;13.91,-8.13,;15.17,-5.76,;15.1,-4.21,;16.4,-3.38,;17.76,-4.1,;19.08,-3.28,;13.74,-3.51,;12.43,-4.32,;11.08,-3.6,;9.77,-4.42,;8.41,-3.69,;8.37,-2.15,;14.74,-15.23,;13.43,-16.03,;13.46,-17.56,;14.81,-18.3,;16.13,-17.5,;16.1,-15.96,;18.57,-11.17,;19.9,-10.37,;18.6,-12.71,;19.96,-13.45,;21.3,-14.2,;19.99,-15,;21.25,-15.86,;21.22,-17.4,;21.28,-12.66,;21.24,-11.12,;22.62,-13.41,;23.92,-12.59,;25.47,-12.55,;24.72,-13.9,;23.89,-11.05,;24.63,-9.69,;23.08,-9.74,)|
Show InChI InChI=1S/C45H60N6O10S/c1-4-30-26-45(30,43(54)49-62(56,57)33-15-16-33)48-41(52)36-23-32-27-51(36)42(53)40(28-12-8-6-9-13-28)47-44(55)50-19-17-31(18-20-50)60-21-11-7-10-14-29-22-34-35(24-37(29)58-3)46-39(59-5-2)25-38(34)61-32/h4,10,14,22,24-25,28,30-33,36,40H,1,5-9,11-13,15-21,23,26-27H2,2-3H3,(H,47,55)(H,48,52)(H,49,54)/b14-10+/t30-,32-,36+,40+,45-/m1/s1
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 0.700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay

Bioorg Med Chem Lett 22: 7207-13 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.061
BindingDB Entry DOI: 10.7270/Q28D0041
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepacivirus C)		BDBM50486101
PNG
(CHEMBL2203879)
Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)O[C@]1([H])COC[C@@]1([H])C\C=C\c1cc3c(O2)cc(OCC)nc3cc1OC)C1CCCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r,t:23|
Show InChI InChI=1S/C42H53N5O11S/c1-4-27-20-42(27,40(50)46-59(52,53)29-14-15-29)45-38(48)32-17-28-21-47(32)39(49)37(24-10-7-6-8-11-24)44-41(51)58-35-23-55-22-26(35)13-9-12-25-16-30-31(18-33(25)54-3)43-36(56-5-2)19-34(30)57-28/h4,9,12,16,18-19,24,26-29,32,35,37H,1,5-8,10-11,13-15,17,20-23H2,2-3H3,(H,44,51)(H,45,48)(H,46,50)/b12-9+/t26-,27-,28-,32+,35-,37+,42-/m1/s1
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 0.700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay

Bioorg Med Chem Lett 22: 7207-13 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.061
BindingDB Entry DOI: 10.7270/Q28D0041
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))		BDBM50231437
PNG
(CHEMBL252230 | N-(5-(2-(4-(benzo[d]isothiazol-3-yl...)
Show SMILES O=C(NC1CCc2cc(CCN3CCN(CC3)c3nsc4ccccc34)ccc12)C1CC1 |w:3.2|
Show InChI InChI=1S/C26H30N4OS/c31-26(19-6-7-19)27-23-10-8-20-17-18(5-9-21(20)23)11-12-29-13-15-30(16-14-29)25-22-3-1-2-4-24(22)32-28-25/h1-5,9,17,19,23H,6-8,10-16H2,(H,27,31)
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 0.730n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from rat adrenergic alpha1A receptor expressed in fibroblast cells

Bioorg Med Chem Lett 18: 489-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.106
BindingDB Entry DOI: 10.7270/Q2611023
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50231457
PNG
(CHEMBL400236 | N-(6-(2-(4-(benzo[d]isothiazol-3-yl...)
Show SMILES CC(C)C(=O)NC1CCc2ccc(CCN3CCN(CC3)c3nsc4ccccc34)cc12 |w:6.5|
Show InChI InChI=1S/C26H32N4OS/c1-18(2)26(31)27-23-10-9-20-8-7-19(17-22(20)23)11-12-29-13-15-30(16-14-29)25-21-5-3-4-6-24(21)32-28-25/h3-8,17-18,23H,9-16H2,1-2H3,(H,27,31)
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 0.75n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in Swiss 3T3 cells

Bioorg Med Chem Lett 18: 489-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.106
BindingDB Entry DOI: 10.7270/Q2611023
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepacivirus C)		BDBM50486103
PNG
(CHEMBL2203874)
Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)O[C@]1([H])CCC[C@@]1([H])C\C=C\c1cc3c(O2)cc(OCC)nc3cc1OC)C1CCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r,t:23|
Show InChI InChI=1S/C42H53N5O10S/c1-4-27-22-42(27,40(50)46-58(52,53)29-16-17-29)45-38(48)32-19-28-23-47(32)39(49)37(25-10-6-7-11-25)44-41(51)57-33-15-9-13-24(33)12-8-14-26-18-30-31(20-34(26)54-3)43-36(55-5-2)21-35(30)56-28/h4,8,14,18,20-21,24-25,27-29,32-33,37H,1,5-7,9-13,15-17,19,22-23H2,2-3H3,(H,44,51)(H,45,48)(H,46,50)/b14-8+/t24-,27-,28-,32+,33-,37+,42-/m1/s1
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 0.800n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay

Bioorg Med Chem Lett 22: 7207-13 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.061
BindingDB Entry DOI: 10.7270/Q28D0041
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))		BDBM50231443
PNG
(CHEMBL252228 | N-(5-(2-(4-(benzo[d]isothiazol-3-yl...)
Show SMILES CCCC(=O)NC1CCc2cc(CCN3CCN(CC3)c3nsc4ccccc34)ccc12 |w:6.5|
Show InChI InChI=1S/C26H32N4OS/c1-2-5-25(31)27-23-11-9-20-18-19(8-10-21(20)23)12-13-29-14-16-30(17-15-29)26-22-6-3-4-7-24(22)32-28-26/h3-4,6-8,10,18,23H,2,5,9,11-17H2,1H3,(H,27,31)
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 0.900n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from rat adrenergic alpha1A receptor expressed in fibroblast cells

Bioorg Med Chem Lett 18: 489-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.106
BindingDB Entry DOI: 10.7270/Q2611023
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50231438
PNG
(CHEMBL252201 | N-(6-(2-(4-(benzo[d]isothiazol-3-yl...)
Show SMILES O=C(CCc1ccccc1)NC1CCc2ccc(CCN3CCN(CC3)c3nsc4ccccc34)cc12 |w:11.11|
Show InChI InChI=1S/C31H34N4OS/c36-30(15-11-23-6-2-1-3-7-23)32-28-14-13-25-12-10-24(22-27(25)28)16-17-34-18-20-35(21-19-34)31-26-8-4-5-9-29(26)37-33-31/h1-10,12,22,28H,11,13-21H2,(H,32,36)
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 0.950n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in Swiss 3T3 cells

Bioorg Med Chem Lett 18: 489-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.106
BindingDB Entry DOI: 10.7270/Q2611023
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50231456
PNG
(CHEMBL398619 | N-(6-(2-(4-(benzo[d]isothiazol-3-yl...)
Show SMILES O=C(NC1CCc2ccc(CCN3CCN(CC3)c3nsc4ccccc34)cc12)c1cccnc1 |w:3.2|
Show InChI InChI=1S/C28H29N5OS/c34-28(22-4-3-12-29-19-22)30-25-10-9-21-8-7-20(18-24(21)25)11-13-32-14-16-33(17-15-32)27-23-5-1-2-6-26(23)35-31-27/h1-8,12,18-19,25H,9-11,13-17H2,(H,30,34)
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 0.950n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in Swiss 3T3 cells

Bioorg Med Chem Lett 18: 489-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.106
BindingDB Entry DOI: 10.7270/Q2611023
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50231449
PNG
(CHEMBL398711 | N-(5-(2-(4-(benzo[d]isothiazol-3-yl...)
Show SMILES FC(F)(F)C(=O)NC1CCc2cc(CCN3CCN(CC3)c3nsc4ccccc34)ccc12 |w:7.6|
Show InChI InChI=1S/C24H25F3N4OS/c25-24(26,27)23(32)28-20-8-6-17-15-16(5-7-18(17)20)9-10-30-11-13-31(14-12-30)22-19-3-1-2-4-21(19)33-29-22/h1-5,7,15,20H,6,8-14H2,(H,28,32)
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 1n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]8OHDPAT from human 5HT1A receptor

Bioorg Med Chem Lett 18: 489-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.106
BindingDB Entry DOI: 10.7270/Q2611023
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50231460
PNG
(CHEMBL398525 | N-(5-(2-(4-(benzo[d]isothiazol-3-yl...)
Show SMILES CC(C)C(=O)NC1CCc2cc(CCN3CCN(CC3)c3nsc4ccccc34)ccc12 |w:6.5|
Show InChI InChI=1S/C26H32N4OS/c1-18(2)26(31)27-23-10-8-20-17-19(7-9-21(20)23)11-12-29-13-15-30(16-14-29)25-22-5-3-4-6-24(22)32-28-25/h3-7,9,17-18,23H,8,10-16H2,1-2H3,(H,27,31)
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 1n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]8OHDPAT from human 5HT1A receptor

Bioorg Med Chem Lett 18: 489-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.106
BindingDB Entry DOI: 10.7270/Q2611023
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50231447
PNG
(CHEMBL252030 | N-(5-(2-(4-(benzo[d]isothiazol-3-yl...)
Show SMILES CC(=O)NC1CCc2cc(CCN3CCN(CC3)c3nsc4ccccc34)ccc12 |w:4.3|
Show InChI InChI=1S/C24H28N4OS/c1-17(29)25-22-9-7-19-16-18(6-8-20(19)22)10-11-27-12-14-28(15-13-27)24-21-4-2-3-5-23(21)30-26-24/h2-6,8,16,22H,7,9-15H2,1H3,(H,25,29)
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 1.10n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]8OHDPAT from human 5HT1A receptor

Bioorg Med Chem Lett 18: 489-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.106
BindingDB Entry DOI: 10.7270/Q2611023
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepacivirus C)		BDBM50486092
PNG
(CHEMBL2203892)
Show SMILES [H][C@]12CCN(C1)C(=O)N[C@@H](C1CCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)Oc1nc3cc(OC)ccc3cc1\C=C\CCCO2 |r,t:60|
Show InChI InChI=1S/C41H52N6O9S/c1-3-28-22-41(28,39(50)45-57(52,53)32-14-15-32)44-36(48)34-21-31-24-47(34)38(49)35(25-9-6-7-10-25)43-40(51)46-17-16-30(23-46)55-18-8-4-5-11-27-19-26-12-13-29(54-2)20-33(26)42-37(27)56-31/h3,5,11-13,19-20,25,28,30-32,34-35H,1,4,6-10,14-18,21-24H2,2H3,(H,43,51)(H,44,48)(H,45,50)/b11-5+/t28-,30+,31-,34+,35+,41-/m1/s1
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 1.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1b BK NS3/4A protease D168V mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay

Bioorg Med Chem Lett 22: 7207-13 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.061
BindingDB Entry DOI: 10.7270/Q28D0041
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))		BDBM50231459
PNG
(CHEMBL252818 | N-(6-(2-(4-(benzo[d]isothiazol-3-yl...)
Show SMILES CC(=O)NC1CCc2ccc(CCN3CCN(CC3)c3nsc4ccccc34)cc12 |w:4.3|
Show InChI InChI=1S/C24H28N4OS/c1-17(29)25-22-9-8-19-7-6-18(16-21(19)22)10-11-27-12-14-28(15-13-27)24-20-4-2-3-5-23(20)30-26-24/h2-7,16,22H,8-15H2,1H3,(H,25,29)
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 1.34n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from rat adrenergic alpha1A receptor expressed in fibroblast cells

Bioorg Med Chem Lett 18: 489-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.106
BindingDB Entry DOI: 10.7270/Q2611023
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))		BDBM50231444
PNG
(CHEMBL398744 | N-(6-(2-(4-(benzo[d]isothiazol-3-yl...)
Show SMILES O=C(NC1CCc2ccc(CCN3CCN(CC3)c3nsc4ccccc34)cc12)c1ccco1 |w:3.2|
Show InChI InChI=1S/C27H28N4O2S/c32-27(24-5-3-17-33-24)28-23-10-9-20-8-7-19(18-22(20)23)11-12-30-13-15-31(16-14-30)26-21-4-1-2-6-25(21)34-29-26/h1-8,17-18,23H,9-16H2,(H,28,32)
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 1.38n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from rat adrenergic alpha1A receptor expressed in fibroblast cells

Bioorg Med Chem Lett 18: 489-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.106
BindingDB Entry DOI: 10.7270/Q2611023
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepacivirus C)		BDBM50486091
PNG
(CHEMBL2203893)
Show SMILES [H][C@]12CCN(C1)C(=O)N[C@@H](C1CCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)Oc1nc3cc(OC)ccc3cc1CCCCCO2 |r|
Show InChI InChI=1S/C41H54N6O9S/c1-3-28-22-41(28,39(50)45-57(52,53)32-14-15-32)44-36(48)34-21-31-24-47(34)38(49)35(25-9-6-7-10-25)43-40(51)46-17-16-30(23-46)55-18-8-4-5-11-27-19-26-12-13-29(54-2)20-33(26)42-37(27)56-31/h3,12-13,19-20,25,28,30-32,34-35H,1,4-11,14-18,21-24H2,2H3,(H,43,51)(H,44,48)(H,45,50)/t28-,30+,31-,34+,35+,41-/m1/s1
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 1.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay

Bioorg Med Chem Lett 22: 7207-13 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.061
BindingDB Entry DOI: 10.7270/Q28D0041
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50231450
PNG
(CHEMBL252429 | N-(5-(2-(4-(benzo[d]isothiazol-3-yl...)
Show SMILES Fc1ccc(cc1)C(=O)NC1CCc2cc(CCN3CCN(CC3)c3nsc4ccccc34)ccc12 |w:10.10|
Show InChI InChI=1S/C29H29FN4OS/c30-23-9-6-21(7-10-23)29(35)31-26-12-8-22-19-20(5-11-24(22)26)13-14-33-15-17-34(18-16-33)28-25-3-1-2-4-27(25)36-32-28/h1-7,9-11,19,26H,8,12-18H2,(H,31,35)
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 1.65n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in Swiss 3T3 cells

Bioorg Med Chem Lett 18: 489-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.106
BindingDB Entry DOI: 10.7270/Q2611023
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepacivirus C)		BDBM50486110
PNG
(CHEMBL2203883)
Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)N(C)[C@]1([H])CCC[C@@]1([H])C\C=C\c1cc3c(O2)cc(OCC)nc3cc1OC)C1CCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r,t:24|
Show InChI InChI=1S/C43H56N6O9S/c1-5-28-23-43(28,41(52)47-59(54,55)30-17-18-30)46-39(50)34-20-29-24-49(34)40(51)38(26-11-7-8-12-26)45-42(53)48(3)33-16-10-14-25(33)13-9-15-27-19-31-32(21-35(27)56-4)44-37(57-6-2)22-36(31)58-29/h5,9,15,19,21-22,25-26,28-30,33-34,38H,1,6-8,10-14,16-18,20,23-24H2,2-4H3,(H,45,53)(H,46,50)(H,47,52)/b15-9+/t25-,28-,29-,33-,34+,38+,43-/m1/s1
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 1.70n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay

Bioorg Med Chem Lett 22: 7207-13 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.061
BindingDB Entry DOI: 10.7270/Q28D0041
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepacivirus C)		BDBM50486090
PNG
(CHEMBL2203882)
Show SMILES [H][C@@]12C[C@]1([H])c1cc3c(O[C@]4([H])C[C@H](N(C4)C(=O)[C@@H](NC(=O)OCC(C)(C)C2)C2CCCC2)C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C2CC2)cc(OCC)nc3cc1OC |r|
Show InChI InChI=1S/C42H55N5O10S/c1-6-25-20-42(25,39(50)46-58(52,53)27-12-13-27)45-37(48)32-15-26-21-47(32)38(49)36(23-10-8-9-11-23)44-40(51)56-22-41(3,4)19-24-14-28(24)29-16-30-31(17-33(29)54-5)43-35(55-7-2)18-34(30)57-26/h6,16-18,23-28,32,36H,1,7-15,19-22H2,2-5H3,(H,44,51)(H,45,48)(H,46,50)/t24-,25+,26+,28-,32-,36-,42+/m0/s1
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 1.80n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1b BK NS3/4A protease D168V mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay

Bioorg Med Chem Lett 22: 7207-13 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.061
BindingDB Entry DOI: 10.7270/Q28D0041
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))		BDBM50231445
PNG
(CHEMBL251834 | N-(6-(2-(4-(benzo[d]isothiazol-3-yl...)
Show SMILES O=C(NC1CCc2ccc(CCN3CCN(CC3)c3nsc4ccccc34)cc12)c1ccno1 |w:3.2|
Show InChI InChI=1S/C26H27N5O2S/c32-26(23-9-11-27-33-23)28-22-8-7-19-6-5-18(17-21(19)22)10-12-30-13-15-31(16-14-30)25-20-3-1-2-4-24(20)34-29-25/h1-6,9,11,17,22H,7-8,10,12-16H2,(H,28,32)
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 1.88n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from rat adrenergic alpha1A receptor expressed in fibroblast cells

Bioorg Med Chem Lett 18: 489-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.106
BindingDB Entry DOI: 10.7270/Q2611023
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepacivirus C)		BDBM50486105
PNG
(CHEMBL2203886)
Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)N1CCC[C@@]([H])(C1)OCCCc1cc3c(O2)cc(OCC)nc3cc1OC)C1CCCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r|
Show InChI InChI=1S/C43H58N6O10S/c1-4-28-23-43(28,41(52)47-60(54,55)31-15-16-31)46-39(50)34-20-30-25-49(34)40(51)38(26-11-7-6-8-12-26)45-42(53)48-17-9-14-29(24-48)58-18-10-13-27-19-32-33(21-35(27)56-3)44-37(57-5-2)22-36(32)59-30/h4,19,21-22,26,28-31,34,38H,1,5-18,20,23-25H2,2-3H3,(H,45,53)(H,46,50)(H,47,52)/t28-,29+,30-,34+,38+,43-/m1/s1
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 1.90n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay

Bioorg Med Chem Lett 22: 7207-13 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.061
BindingDB Entry DOI: 10.7270/Q28D0041
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))		BDBM50231454
PNG
(CHEMBL252816 | N-(6-(2-(4-(benzo[d]isothiazol-3-yl...)
Show SMILES FC(F)(F)C(=O)NC1CCc2ccc(CCN3CCN(CC3)c3nsc4ccccc34)cc12 |w:7.6|
Show InChI InChI=1S/C24H25F3N4OS/c25-24(26,27)23(32)28-20-8-7-17-6-5-16(15-19(17)20)9-10-30-11-13-31(14-12-30)22-18-3-1-2-4-21(18)33-29-22/h1-6,15,20H,7-14H2,(H,28,32)
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Article
PubMed
 1.92n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from rat adrenergic alpha1A receptor expressed in fibroblast cells

Bioorg Med Chem Lett 18: 489-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.106
BindingDB Entry DOI: 10.7270/Q2611023
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepacivirus C)		BDBM50486097
PNG
(CHEMBL2203875)
Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)O[C@]1([H])CCC[C@@]1([H])C\C=C\c1cc3c(O2)cc(OCC)nc3cc1OC)C1CCCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r,t:23|
Show InChI InChI=1S/C43H55N5O10S/c1-4-28-23-43(28,41(51)47-59(53,54)30-17-18-30)46-39(49)33-20-29-24-48(33)40(50)38(26-11-7-6-8-12-26)45-42(52)58-34-16-10-14-25(34)13-9-15-27-19-31-32(21-35(27)55-3)44-37(56-5-2)22-36(31)57-29/h4,9,15,19,21-22,25-26,28-30,33-34,38H,1,5-8,10-14,16-18,20,23-24H2,2-3H3,(H,45,52)(H,46,49)(H,47,51)/b15-9+/t25-,28-,29-,33+,34-,38+,43-/m1/s1
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PubMed
 2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay

Bioorg Med Chem Lett 22: 7207-13 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.061
BindingDB Entry DOI: 10.7270/Q28D0041
More data for this
Ligand-Target Pair
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