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PubMed code 15887953

Compile data set for download or QSAR
Found 16 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))
BDBM86708
PNG
(CAS_146714-97-8 | CHEMBL31354 | CHEMBL514874 | CHE...)
Show SMILES COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1
Show InChI InChI=1S/C25H34N4O2/c1-31-23-12-6-5-11-22(23)28-18-15-27(16-19-28)17-20-29(24-13-7-8-14-26-24)25(30)21-9-3-2-4-10-21/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3
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0.900n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of 8-OH-DPAT from human 5-hydroxytryptamine 1A receptor expressed in chinese hamster ovary cells


J Med Chem 48: 3467-70 (2005)


Article DOI: 10.1021/jm049493z
BindingDB Entry DOI: 10.7270/Q2S1838Z
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50166904
PNG
(CHEMBL193206 | N-{(R)-2-[4-(2,3-Dihydro-benzo[1,4]...)
Show SMILES C[C@H](CN(C(=O)c1ccc(cc1)[N+]([O-])=O)c1ccccn1)N1CCN(CC1)c1cccc2OCCOc12
Show InChI InChI=1S/C27H29N5O5/c1-20(29-13-15-30(16-14-29)23-5-4-6-24-26(23)37-18-17-36-24)19-31(25-7-2-3-12-28-25)27(33)21-8-10-22(11-9-21)32(34)35/h2-12,20H,13-19H2,1H3/t20-/m1/s1
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1n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of 8-OH-DPAT from human 5-hydroxytryptamine 1A receptor expressed in chinese hamster ovary cells


J Med Chem 48: 3467-70 (2005)


Article DOI: 10.1021/jm049493z
BindingDB Entry DOI: 10.7270/Q2S1838Z
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50166901
PNG
(4-Chloro-N-{(R)-2-[4-(2,3-dihydro-benzo[1,4]dioxin...)
Show SMILES C[C@H](CN(C(=O)c1ccc(Cl)cc1)c1ccccn1)N1CCN(CC1)c1cccc2OCCOc12
Show InChI InChI=1S/C27H29ClN4O3/c1-20(19-32(25-7-2-3-12-29-25)27(33)21-8-10-22(28)11-9-21)30-13-15-31(16-14-30)23-5-4-6-24-26(23)35-18-17-34-24/h2-12,20H,13-19H2,1H3/t20-/m1/s1
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1.20n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of 8-OH-DPAT from human 5-hydroxytryptamine 1A receptor expressed in chinese hamster ovary cells


J Med Chem 48: 3467-70 (2005)


Article DOI: 10.1021/jm049493z
BindingDB Entry DOI: 10.7270/Q2S1838Z
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50166903
PNG
(4-Cyano-N-{(R)-2-[4-(2,3-dihydro-benzo[1,4]dioxin-...)
Show SMILES C[C@H](CN(C(=O)c1ccc(cc1)C#N)c1ccccn1)N1CCN(CC1)c1cccc2OCCOc12
Show InChI InChI=1S/C28H29N5O3/c1-21(31-13-15-32(16-14-31)24-5-4-6-25-27(24)36-18-17-35-25)20-33(26-7-2-3-12-30-26)28(34)23-10-8-22(19-29)9-11-23/h2-12,21H,13-18,20H2,1H3/t21-/m1/s1
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1.60n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of 8-OH-DPAT from human 5-hydroxytryptamine 1A receptor expressed in chinese hamster ovary cells


J Med Chem 48: 3467-70 (2005)


Article DOI: 10.1021/jm049493z
BindingDB Entry DOI: 10.7270/Q2S1838Z
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50166899
PNG
(CHEMBL435111 | N-{(R)-2-[4-(2,3-Dihydro-benzo[1,4]...)
Show SMILES C[C@H](CN(C(=O)c1ccc(cc1)C(F)(F)F)c1ccccn1)N1CCN(CC1)c1cccc2OCCOc12
Show InChI InChI=1S/C28H29F3N4O3/c1-20(33-13-15-34(16-14-33)23-5-4-6-24-26(23)38-18-17-37-24)19-35(25-7-2-3-12-32-25)27(36)21-8-10-22(11-9-21)28(29,30)31/h2-12,20H,13-19H2,1H3/t20-/m1/s1
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1.90n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of 8-OH-DPAT from human 5-hydroxytryptamine 1A receptor expressed in chinese hamster ovary cells


J Med Chem 48: 3467-70 (2005)


Article DOI: 10.1021/jm049493z
BindingDB Entry DOI: 10.7270/Q2S1838Z
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM21393
PNG
(7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-o...)
Show SMILES CCCN(CCC)C1CCc2cccc(O)c2C1
Show InChI InChI=1S/C16H25NO/c1-3-10-17(11-4-2)14-9-8-13-6-5-7-16(18)15(13)12-14/h5-7,14,18H,3-4,8-12H2,1-2H3
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3n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of 8-OH-DPAT from human 5-hydroxytryptamine 1A receptor expressed in chinese hamster ovary cells


J Med Chem 48: 3467-70 (2005)


Article DOI: 10.1021/jm049493z
BindingDB Entry DOI: 10.7270/Q2S1838Z
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50166902
PNG
(CHEMBL195425 | N-{(S)-2-[4-(2,3-Dihydro-benzo[1,4]...)
Show SMILES C[C@@H](CN(C(=O)c1ccc(cc1)[N+]([O-])=O)c1ccccn1)N1CCN(CC1)c1cccc2OCCOc12
Show InChI InChI=1S/C27H29N5O5/c1-20(29-13-15-30(16-14-29)23-5-4-6-24-26(23)37-18-17-36-24)19-31(25-7-2-3-12-28-25)27(33)21-8-10-22(11-9-21)32(34)35/h2-12,20H,13-19H2,1H3/t20-/m0/s1
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3.40n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of 8-OH-DPAT from human 5-hydroxytryptamine 1A receptor expressed in chinese hamster ovary cells


J Med Chem 48: 3467-70 (2005)


Article DOI: 10.1021/jm049493z
BindingDB Entry DOI: 10.7270/Q2S1838Z
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50166900
PNG
(4-Chloro-N-{(S)-2-[4-(2,3-dihydro-benzo[1,4]dioxin...)
Show SMILES C[C@@H](CN(C(=O)c1ccc(Cl)cc1)c1ccccn1)N1CCN(CC1)c1cccc2OCCOc12
Show InChI InChI=1S/C27H29ClN4O3/c1-20(19-32(25-7-2-3-12-29-25)27(33)21-8-10-22(28)11-9-21)30-13-15-31(16-14-30)23-5-4-6-24-26(23)35-18-17-34-24/h2-12,20H,13-19H2,1H3/t20-/m0/s1
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5.10n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of 8-OH-DPAT from human 5-hydroxytryptamine 1A receptor expressed in chinese hamster ovary cells


J Med Chem 48: 3467-70 (2005)


Article DOI: 10.1021/jm049493z
BindingDB Entry DOI: 10.7270/Q2S1838Z
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50166906
PNG
(CHEMBL365350 | N-{(S)-2-[4-(2,3-Dihydro-benzo[1,4]...)
Show SMILES C[C@@H](CN(C(=O)c1ccc(cc1)C(F)(F)F)c1ccccn1)N1CCN(CC1)c1cccc2OCCOc12
Show InChI InChI=1S/C28H29F3N4O3/c1-20(33-13-15-34(16-14-33)23-5-4-6-24-26(23)38-18-17-37-24)19-35(25-7-2-3-12-32-25)27(36)21-8-10-22(11-9-21)28(29,30)31/h2-12,20H,13-19H2,1H3/t20-/m0/s1
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8.60n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of 8-OH-DPAT from human 5-hydroxytryptamine 1A receptor expressed in chinese hamster ovary cells


J Med Chem 48: 3467-70 (2005)


Article DOI: 10.1021/jm049493z
BindingDB Entry DOI: 10.7270/Q2S1838Z
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50166905
PNG
(4-Cyano-N-{(S)-2-[4-(2,3-dihydro-benzo[1,4]dioxin-...)
Show SMILES C[C@@H](CN(C(=O)c1ccc(cc1)C#N)c1ccccn1)N1CCN(CC1)c1cccc2OCCOc12
Show InChI InChI=1S/C28H29N5O3/c1-21(31-13-15-32(16-14-31)24-5-4-6-25-27(24)36-18-17-35-25)20-33(26-7-2-3-12-30-26)28(34)23-10-8-22(19-29)9-11-23/h2-12,21H,13-18,20H2,1H3/t21-/m0/s1
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9.20n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of 8-OH-DPAT from human 5-hydroxytryptamine 1A receptor expressed in chinese hamster ovary cells


J Med Chem 48: 3467-70 (2005)


Article DOI: 10.1021/jm049493z
BindingDB Entry DOI: 10.7270/Q2S1838Z
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM86708
PNG
(CAS_146714-97-8 | CHEMBL31354 | CHEMBL514874 | CHE...)
Show SMILES COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1
Show InChI InChI=1S/C25H34N4O2/c1-31-23-12-6-5-11-22(23)28-18-15-27(16-19-28)17-20-29(24-13-7-8-14-26-24)25(30)21-9-3-2-4-10-21/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3
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n/an/a 8.40n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibition of 8-OH-DPAT-induced [35S]GTP-gamma-S, binding to 5-HT1A receptor/G protein complex in CHO cells


J Med Chem 48: 3467-70 (2005)


Article DOI: 10.1021/jm049493z
BindingDB Entry DOI: 10.7270/Q2S1838Z
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50166904
PNG
(CHEMBL193206 | N-{(R)-2-[4-(2,3-Dihydro-benzo[1,4]...)
Show SMILES C[C@H](CN(C(=O)c1ccc(cc1)[N+]([O-])=O)c1ccccn1)N1CCN(CC1)c1cccc2OCCOc12
Show InChI InChI=1S/C27H29N5O5/c1-20(29-13-15-30(16-14-29)23-5-4-6-24-26(23)37-18-17-36-24)19-31(25-7-2-3-12-28-25)27(33)21-8-10-22(11-9-21)32(34)35/h2-12,20H,13-19H2,1H3/t20-/m1/s1
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n/an/a 23.2n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibition of 8-OH-DPAT-induced [35S]GTP-gamma-S, binding to 5-HT1A receptor/G protein complex in CHO cells


J Med Chem 48: 3467-70 (2005)


Article DOI: 10.1021/jm049493z
BindingDB Entry DOI: 10.7270/Q2S1838Z
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50166899
PNG
(CHEMBL435111 | N-{(R)-2-[4-(2,3-Dihydro-benzo[1,4]...)
Show SMILES C[C@H](CN(C(=O)c1ccc(cc1)C(F)(F)F)c1ccccn1)N1CCN(CC1)c1cccc2OCCOc12
Show InChI InChI=1S/C28H29F3N4O3/c1-20(33-13-15-34(16-14-33)23-5-4-6-24-26(23)38-18-17-37-24)19-35(25-7-2-3-12-32-25)27(36)21-8-10-22(11-9-21)28(29,30)31/h2-12,20H,13-19H2,1H3/t20-/m1/s1
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n/an/a 32.1n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibition of 8-OH-DPAT-induced [35S]GTP-gamma-S, binding to 5-HT1A receptor/G protein complex in CHO cells


J Med Chem 48: 3467-70 (2005)


Article DOI: 10.1021/jm049493z
BindingDB Entry DOI: 10.7270/Q2S1838Z
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50166901
PNG
(4-Chloro-N-{(R)-2-[4-(2,3-dihydro-benzo[1,4]dioxin...)
Show SMILES C[C@H](CN(C(=O)c1ccc(Cl)cc1)c1ccccn1)N1CCN(CC1)c1cccc2OCCOc12
Show InChI InChI=1S/C27H29ClN4O3/c1-20(19-32(25-7-2-3-12-29-25)27(33)21-8-10-22(28)11-9-21)30-13-15-31(16-14-30)23-5-4-6-24-26(23)35-18-17-34-24/h2-12,20H,13-19H2,1H3/t20-/m1/s1
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n/an/a 33n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibition of 8-OH-DPAT-induced [35S]GTP-gamma-S, binding to 5-HT1A receptor/G protein complex in CHO cells


J Med Chem 48: 3467-70 (2005)


Article DOI: 10.1021/jm049493z
BindingDB Entry DOI: 10.7270/Q2S1838Z
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM50166903
PNG
(4-Cyano-N-{(R)-2-[4-(2,3-dihydro-benzo[1,4]dioxin-...)
Show SMILES C[C@H](CN(C(=O)c1ccc(cc1)C#N)c1ccccn1)N1CCN(CC1)c1cccc2OCCOc12
Show InChI InChI=1S/C28H29N5O3/c1-21(31-13-15-32(16-14-31)24-5-4-6-25-27(24)36-18-17-35-25)20-33(26-7-2-3-12-30-26)28(34)23-10-8-22(19-29)9-11-23/h2-12,21H,13-18,20H2,1H3/t21-/m1/s1
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n/an/a 42n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibition of 8-OH-DPAT-induced [35S]GTP-gamma-S, binding to 5-HT1A receptor/G protein complex in CHO cells


J Med Chem 48: 3467-70 (2005)


Article DOI: 10.1021/jm049493z
BindingDB Entry DOI: 10.7270/Q2S1838Z
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM21393
PNG
(7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-o...)
Show SMILES CCCN(CCC)C1CCc2cccc(O)c2C1
Show InChI InChI=1S/C16H25NO/c1-3-10-17(11-4-2)14-9-8-13-6-5-7-16(18)15(13)12-14/h5-7,14,18H,3-4,8-12H2,1-2H3
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n/an/an/an/a 10.9n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibition of 8-OH-DPAT-induced [35S]GTP-gamma-S, binding to 5-HT1A receptor/G protein complex in CHO cells


J Med Chem 48: 3467-70 (2005)


Article DOI: 10.1021/jm049493z
BindingDB Entry DOI: 10.7270/Q2S1838Z
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%