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PubMed code 24900203

Compile data set for download or QSAR
Found 13 hits of Enzyme Inhibition Constant Data   
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 1A


(Homo sapiens (human))
BDBM50345695
PNG
(5-(Dimethylamino)-N-{4-[2-{4-[4-(1-naphthyl)pipera...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)NCCCCC12CCCN1C(=O)N(CCCCN1CCN(CC1)c1cccc3ccccc13)C2=O
Show InChI InChI=1S/C40H50N6O4S/c1-42(2)35-18-10-17-34-33(35)16-11-20-37(34)51(49,50)41-23-6-5-21-40-22-12-26-46(40)39(48)45(38(40)47)25-8-7-24-43-27-29-44(30-28-43)36-19-9-14-31-13-3-4-15-32(31)36/h3-4,9-11,13-20,41H,5-8,12,21-30H2,1-2H3
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2n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in EBNA gene-positive HEK293 cells after 120 mins


ACS Med Chem Lett 1: 249-253 (2010)


Article DOI: 10.1021/ml100053y
BindingDB Entry DOI: 10.7270/Q2HD7W0T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50126474
PNG
(2-[4-(4-Naphthalen-1-yl-piperazin-1-yl)-butyl]-tet...)
Show SMILES Oc1c2CCCn2c(=O)n1CCCCN1CCN(CC1)c1cccc2ccccc12
Show InChI InChI=1S/C24H30N4O2/c29-23-22-11-6-14-27(22)24(30)28(23)13-4-3-12-25-15-17-26(18-16-25)21-10-5-8-19-7-1-2-9-20(19)21/h1-2,5,7-10,29H,3-4,6,11-18H2
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2.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in EBNA gene-positive HEK293 cells after 120 mins


ACS Med Chem Lett 1: 249-253 (2010)


Article DOI: 10.1021/ml100053y
BindingDB Entry DOI: 10.7270/Q2HD7W0T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50345703
PNG
(8-{4-[4-(1,3-Dioxotetrahydro-1H-pyrrolo[1,2-c]imid...)
Show SMILES CN(C)S(=O)(=O)c1ccc2cccc(N3CCN(CCCCn4c(O)c5CCCn5c4=O)CC3)c2c1
Show InChI InChI=1S/C26H35N5O4S/c1-27(2)36(34,35)21-11-10-20-7-5-8-23(22(20)19-21)29-17-15-28(16-18-29)12-3-4-13-31-25(32)24-9-6-14-30(24)26(31)33/h5,7-8,10-11,19,32H,3-4,6,9,12-18H2,1-2H3
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2.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in EBNA gene-positive HEK293 cells after 120 mins


ACS Med Chem Lett 1: 249-253 (2010)


Article DOI: 10.1021/ml100053y
BindingDB Entry DOI: 10.7270/Q2HD7W0T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50345697
PNG
(5-(Dimethylamino)-N-{7-[2-{4-[4-(1-naphthyl)pipera...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)NCCCCCCCC12CCCN1C(=O)N(CCCCN1CCN(CC1)c1cccc3ccccc13)C2=O
Show InChI InChI=1S/C43H56N6O4S/c1-45(2)38-21-13-20-37-36(38)19-14-23-40(37)54(52,53)44-26-9-5-3-4-8-24-43-25-15-29-49(43)42(51)48(41(43)50)28-11-10-27-46-30-32-47(33-31-46)39-22-12-17-34-16-6-7-18-35(34)39/h6-7,12-14,16-23,44H,3-5,8-11,15,24-33H2,1-2H3
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5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in EBNA gene-positive HEK293 cells after 120 mins


ACS Med Chem Lett 1: 249-253 (2010)


Article DOI: 10.1021/ml100053y
BindingDB Entry DOI: 10.7270/Q2HD7W0T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50054395
PNG
(2-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-...)
Show SMILES COc1ccccc1N1CCN(CCCCn2c(O)c3CCCn3c2=O)CC1
Show InChI InChI=1S/C21H30N4O3/c1-28-19-9-3-2-7-17(19)23-15-13-22(14-16-23)10-4-5-11-25-20(26)18-8-6-12-24(18)21(25)27/h2-3,7,9,26H,4-6,8,10-16H2,1H3
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5.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in EBNA gene-positive HEK293 cells after 120 mins


ACS Med Chem Lett 1: 249-253 (2010)


Article DOI: 10.1021/ml100053y
BindingDB Entry DOI: 10.7270/Q2HD7W0T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50345698
PNG
(5-(Dimethylamino)-N-[5-({2-[2-{4-[4-(2-methoxyphen...)
Show SMILES COc1ccccc1N1CCN(CCCCN2C(=O)N3CCCC3(CCNCCCCCNS(=O)(=O)c3cccc4c(cccc34)N(C)C)C2=O)CC1
Show InChI InChI=1S/C40H57N7O5S/c1-43(2)34-17-11-15-33-32(34)14-12-19-37(33)53(50,51)42-23-8-4-7-22-41-24-21-40-20-13-27-47(40)39(49)46(38(40)48)26-10-9-25-44-28-30-45(31-29-44)35-16-5-6-18-36(35)52-3/h5-6,11-12,14-19,41-42H,4,7-10,13,20-31H2,1-3H3
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7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in EBNA gene-positive HEK293 cells after 120 mins


ACS Med Chem Lett 1: 249-253 (2010)


Article DOI: 10.1021/ml100053y
BindingDB Entry DOI: 10.7270/Q2HD7W0T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50345699
PNG
(5-(Dimethylamino)-N-[5-({4-[2-{4-[4-(2-methoxyphen...)
Show SMILES COc1ccccc1N1CCN(CCCCN2C(=O)N3CCCC3(CCCCNCCCCCNS(=O)(=O)c3cccc4c(cccc34)N(C)C)C2=O)CC1
Show InChI InChI=1S/C42H61N7O5S/c1-45(2)36-19-13-17-35-34(36)16-14-21-39(35)55(52,53)44-26-9-4-8-24-43-25-10-7-22-42-23-15-29-49(42)41(51)48(40(42)50)28-12-11-27-46-30-32-47(33-31-46)37-18-5-6-20-38(37)54-3/h5-6,13-14,16-21,43-44H,4,7-12,15,22-33H2,1-3H3
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9n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in EBNA gene-positive HEK293 cells after 120 mins


ACS Med Chem Lett 1: 249-253 (2010)


Article DOI: 10.1021/ml100053y
BindingDB Entry DOI: 10.7270/Q2HD7W0T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50345694
PNG
(5-(Dimethylamino)-N-{4-[2-{4-[4-(2-methoxyphenyl)p...)
Show SMILES COc1ccccc1N1CCN(CCCCN2C(=O)N3CCCC3(CCCCNS(=O)(=O)c3cccc4c(cccc34)N(C)C)C2=O)CC1
Show InChI InChI=1S/C37H50N6O5S/c1-39(2)31-16-10-14-30-29(31)13-11-18-34(30)49(46,47)38-21-7-6-19-37-20-12-24-43(37)36(45)42(35(37)44)23-9-8-22-40-25-27-41(28-26-40)32-15-4-5-17-33(32)48-3/h4-5,10-11,13-18,38H,6-9,12,19-28H2,1-3H3
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11n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in EBNA gene-positive HEK293 cells after 120 mins


ACS Med Chem Lett 1: 249-253 (2010)


Article DOI: 10.1021/ml100053y
BindingDB Entry DOI: 10.7270/Q2HD7W0T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50345696
PNG
(5-(Dimethylamino)-N-{7-[2-{4-[4-(2-methoxyphenyl)p...)
Show SMILES COc1ccccc1N1CCN(CCCCN2C(=O)N3CCCC3(CCCCCCCNS(=O)(=O)c3cccc4c(cccc34)N(C)C)C2=O)CC1
Show InChI InChI=1S/C40H56N6O5S/c1-42(2)34-19-13-17-33-32(34)16-14-21-37(33)52(49,50)41-24-10-6-4-5-9-22-40-23-15-27-46(40)39(48)45(38(40)47)26-12-11-25-43-28-30-44(31-29-43)35-18-7-8-20-36(35)51-3/h7-8,13-14,16-21,41H,4-6,9-12,15,22-31H2,1-3H3
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15n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in EBNA gene-positive HEK293 cells after 120 mins


ACS Med Chem Lett 1: 249-253 (2010)


Article DOI: 10.1021/ml100053y
BindingDB Entry DOI: 10.7270/Q2HD7W0T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50345695
PNG
(5-(Dimethylamino)-N-{4-[2-{4-[4-(1-naphthyl)pipera...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)NCCCCC12CCCN1C(=O)N(CCCCN1CCN(CC1)c1cccc3ccccc13)C2=O
Show InChI InChI=1S/C40H50N6O4S/c1-42(2)35-18-10-17-34-33(35)16-11-20-37(34)51(49,50)41-23-6-5-21-40-22-12-26-46(40)39(48)45(38(40)47)25-8-7-24-43-27-29-44(30-28-43)36-19-9-14-31-13-3-4-15-32(31)36/h3-4,9-11,13-20,41H,5-8,12,21-30H2,1-2H3
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38n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT1A receptor expressed in CHO cells after 10 mins by confocal microscopy


ACS Med Chem Lett 1: 249-253 (2010)


Article DOI: 10.1021/ml100053y
BindingDB Entry DOI: 10.7270/Q2HD7W0T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50345702
PNG
(5-{4-[4-(1,3-Dioxotetrahydro-1H-pyrrolo[1,2-c]imid...)
Show SMILES CN(C)S(=O)(=O)c1ccc2c(cccc2c1)N1CCN(CCCCn2c(O)c3CCCn3c2=O)CC1
Show InChI InChI=1S/C26H35N5O4S/c1-27(2)36(34,35)21-10-11-22-20(19-21)7-5-8-23(22)29-17-15-28(16-18-29)12-3-4-13-31-25(32)24-9-6-14-30(24)26(31)33/h5,7-8,10-11,19,32H,3-4,6,9,12-18H2,1-2H3
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98n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in EBNA gene-positive HEK293 cells after 120 mins


ACS Med Chem Lett 1: 249-253 (2010)


Article DOI: 10.1021/ml100053y
BindingDB Entry DOI: 10.7270/Q2HD7W0T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50345701
PNG
(5-{4-[4-(1,3-Dioxotetrahydro-1H-pyrrolo[1,2-c]imid...)
Show SMILES CN(C)S(=O)(=O)c1cccc2c(cccc12)N1CCN(CCCCn2c(O)c3CCCn3c2=O)CC1
Show InChI InChI=1S/C26H35N5O4S/c1-27(2)36(34,35)24-12-6-8-20-21(24)9-5-10-22(20)29-18-16-28(17-19-29)13-3-4-14-31-25(32)23-11-7-15-30(23)26(31)33/h5-6,8-10,12,32H,3-4,7,11,13-19H2,1-2H3
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350n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in EBNA gene-positive HEK293 cells after 120 mins


ACS Med Chem Lett 1: 249-253 (2010)


Article DOI: 10.1021/ml100053y
BindingDB Entry DOI: 10.7270/Q2HD7W0T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50345700
PNG
(2-[4-(4-{5-(Dimethylamino)-1-naphthylsulfonyl}pipe...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)N1CCN(CCCCn2c(O)c3CCCn3c2=O)CC1
Show InChI InChI=1S/C26H35N5O4S/c1-27(2)22-10-5-9-21-20(22)8-6-12-24(21)36(34,35)29-18-16-28(17-19-29)13-3-4-14-31-25(32)23-11-7-15-30(23)26(31)33/h5-6,8-10,12,32H,3-4,7,11,13-19H2,1-2H3
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>1.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in EBNA gene-positive HEK293 cells after 120 mins


ACS Med Chem Lett 1: 249-253 (2010)


Article DOI: 10.1021/ml100053y
BindingDB Entry DOI: 10.7270/Q2HD7W0T
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%