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Compile Data Set for Download or QSAR

Found 23 hits Enz. Inhib. hit(s) with all data for entry = 50002152   
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))
BDBM50020580
PNG
(1-[2-(3-Azido-phenyl)-ethyl]-4-(3-trifluoromethyl-...)
Show SMILES FC(F)(F)c1cccc(c1)N1CCN(CCc2cccc(c2)N=[N+]=[N-])CC1
Show InChI InChI=1S/C19H20F3N5/c20-19(21,22)16-4-2-6-18(14-16)27-11-9-26(10-12-27)8-7-15-3-1-5-17(13-15)24-25-23/h1-6,13-14H,7-12H2
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1.5n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Compound was tested in vitro for the inhibition of [3H]-DPAT (1 nM) binding to 5-HT1A receptor from bovine hippocampus


J Med Chem 32: 543-7 (1989)


BindingDB Entry DOI: 10.7270/Q2H41QD3
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50020580
PNG
(1-[2-(3-Azido-phenyl)-ethyl]-4-(3-trifluoromethyl-...)
Show SMILES FC(F)(F)c1cccc(c1)N1CCN(CCc2cccc(c2)N=[N+]=[N-])CC1
Show InChI InChI=1S/C19H20F3N5/c20-19(21,22)16-4-2-6-18(14-16)27-11-9-26(10-12-27)8-7-15-3-1-5-17(13-15)24-25-23/h1-6,13-14H,7-12H2
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2.5n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Compound was tested in vitro for the inhibition of [3H]-5-HT (2 nM) binding to 5-hydroxytryptamine 1A receptor from bovine hippocampus


J Med Chem 32: 543-7 (1989)


BindingDB Entry DOI: 10.7270/Q2H41QD3
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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2.80n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Compound was tested in vitro for the inhibition of [3H]-5-HT (2 nM) binding to 5-hydroxytryptamine 1A receptor from bovine hippocampus


J Med Chem 32: 543-7 (1989)


BindingDB Entry DOI: 10.7270/Q2H41QD3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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3n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Compound was tested in vitro for the inhibition of [3H]-DPAT (1 nM) binding to 5-hydroxytryptamine 1A receptor from bovine hippocampus


J Med Chem 32: 543-7 (1989)


BindingDB Entry DOI: 10.7270/Q2H41QD3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50020579
PNG
(3-{2-[4-(3-Trifluoromethyl-phenyl)-piperazin-1-yl]...)
Show SMILES Nc1cccc(CCN2CCN(CC2)c2cccc(c2)C(F)(F)F)c1
Show InChI InChI=1S/C19H22F3N3/c20-19(21,22)16-4-2-6-18(14-16)25-11-9-24(10-12-25)8-7-15-3-1-5-17(23)13-15/h1-6,13-14H,7-12,23H2
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4n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Compound was tested in vitro for the inhibition of [3H]-5-HT (2 nM) binding to 5-HT1A receptor from bovine hippocampus


J Med Chem 32: 543-7 (1989)


BindingDB Entry DOI: 10.7270/Q2H41QD3
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50020579
PNG
(3-{2-[4-(3-Trifluoromethyl-phenyl)-piperazin-1-yl]...)
Show SMILES Nc1cccc(CCN2CCN(CC2)c2cccc(c2)C(F)(F)F)c1
Show InChI InChI=1S/C19H22F3N3/c20-19(21,22)16-4-2-6-18(14-16)25-11-9-24(10-12-25)8-7-15-3-1-5-17(23)13-15/h1-6,13-14H,7-12,23H2
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5n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Compound was tested in vitro for the inhibition of [3H]-DPAT (1 nM) binding to 5-HT1A receptor from bovine hippocampus


J Med Chem 32: 543-7 (1989)


BindingDB Entry DOI: 10.7270/Q2H41QD3
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50020578
PNG
(1-[2-(4-Azido-3-iodo-phenyl)-ethyl]-4-(3-trifluoro...)
Show SMILES FC(F)(F)c1cccc(c1)N1CCN(CCc2ccc(N=[N+]=[N-])c(I)c2)CC1
Show InChI InChI=1S/C19H19F3IN5/c20-19(21,22)15-2-1-3-16(13-15)28-10-8-27(9-11-28)7-6-14-4-5-18(25-26-24)17(23)12-14/h1-5,12-13H,6-11H2
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18n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Compound was tested in vitro for the inhibition of [3H]-5-HT (2 nM) binding to 5-HT1A receptor from bovine hippocampus


J Med Chem 32: 543-7 (1989)


BindingDB Entry DOI: 10.7270/Q2H41QD3
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50020581
PNG
(2-Iodo-4-{2-[4-(3-trifluoromethyl-phenyl)-piperazi...)
Show SMILES Nc1ccc(CCN2CCN(CC2)c2cccc(c2)C(F)(F)F)cc1I
Show InChI InChI=1S/C19H21F3IN3/c20-19(21,22)15-2-1-3-16(13-15)26-10-8-25(9-11-26)7-6-14-4-5-18(24)17(23)12-14/h1-5,12-13H,6-11,24H2
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19n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Compound was tested in vitro for the inhibition of [3H]-5-HT (2 nM) binding to 5-hydroxytryptamine 1A receptor from bovine hippocampus


J Med Chem 32: 543-7 (1989)


BindingDB Entry DOI: 10.7270/Q2H41QD3
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50020578
PNG
(1-[2-(4-Azido-3-iodo-phenyl)-ethyl]-4-(3-trifluoro...)
Show SMILES FC(F)(F)c1cccc(c1)N1CCN(CCc2ccc(N=[N+]=[N-])c(I)c2)CC1
Show InChI InChI=1S/C19H19F3IN5/c20-19(21,22)15-2-1-3-16(13-15)28-10-8-27(9-11-28)7-6-14-4-5-18(25-26-24)17(23)12-14/h1-5,12-13H,6-11H2
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20n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Compound was tested in vitro for the inhibition of [3H]-5-HT (2 nM) binding to 5-HT1A receptor from bovine hippocampus


J Med Chem 32: 543-7 (1989)


BindingDB Entry DOI: 10.7270/Q2H41QD3
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50020581
PNG
(2-Iodo-4-{2-[4-(3-trifluoromethyl-phenyl)-piperazi...)
Show SMILES Nc1ccc(CCN2CCN(CC2)c2cccc(c2)C(F)(F)F)cc1I
Show InChI InChI=1S/C19H21F3IN3/c20-19(21,22)15-2-1-3-16(13-15)26-10-8-25(9-11-26)7-6-14-4-5-18(24)17(23)12-14/h1-5,12-13H,6-11,24H2
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20n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Compound was tested in vitro for the inhibition of [3H]-5-HT (2 nM) binding to 5-HT1A receptor from bovine hippocampus


J Med Chem 32: 543-7 (1989)


BindingDB Entry DOI: 10.7270/Q2H41QD3
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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n/an/a 2n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Compound was tested in vitro for the inhibition of azido-[125I]-IPAPP (0.25 nM) binding to 5-HT1A receptor from bovine hippocampus


J Med Chem 32: 543-7 (1989)


BindingDB Entry DOI: 10.7270/Q2H41QD3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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n/an/a 2n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Compound was tested in vitro for the inhibition of [3H]-DPAT (1 nM) binding to 5-hydroxytryptamine 1A receptor from bovine hippocampus


J Med Chem 32: 543-7 (1989)


BindingDB Entry DOI: 10.7270/Q2H41QD3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50020582
PNG
(CHEMBL284820 | Dipropyl-(1,2,3,4-tetrahydro-naphth...)
Show SMILES CCCN(CCC)C1CCc2ccccc2C1
Show InChI InChI=1S/C16H25N/c1-3-11-17(12-4-2)16-10-9-14-7-5-6-8-15(14)13-16/h5-8,16H,3-4,9-13H2,1-2H3
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n/an/a 2.40n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Compound was tested in vitro for the inhibition of [125I]-IPAPP (2.5 nM) binding to 5-hydroxytryptamine 1A receptor from bovine hippocampus


J Med Chem 32: 543-7 (1989)


BindingDB Entry DOI: 10.7270/Q2H41QD3
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50020580
PNG
(1-[2-(3-Azido-phenyl)-ethyl]-4-(3-trifluoromethyl-...)
Show SMILES FC(F)(F)c1cccc(c1)N1CCN(CCc2cccc(c2)N=[N+]=[N-])CC1
Show InChI InChI=1S/C19H20F3N5/c20-19(21,22)16-4-2-6-18(14-16)27-11-9-26(10-12-27)8-7-15-3-1-5-17(13-15)24-25-23/h1-6,13-14H,7-12H2
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n/an/a 3.10n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Compound was tested in vitro for the inhibition of [3H]-DPAT (1 nM) binding to 5-HT1A receptor from bovine hippocampus


J Med Chem 32: 543-7 (1989)


BindingDB Entry DOI: 10.7270/Q2H41QD3
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50020580
PNG
(1-[2-(3-Azido-phenyl)-ethyl]-4-(3-trifluoromethyl-...)
Show SMILES FC(F)(F)c1cccc(c1)N1CCN(CCc2cccc(c2)N=[N+]=[N-])CC1
Show InChI InChI=1S/C19H20F3N5/c20-19(21,22)16-4-2-6-18(14-16)27-11-9-26(10-12-27)8-7-15-3-1-5-17(13-15)24-25-23/h1-6,13-14H,7-12H2
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n/an/a 5n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Compound was tested in vitro for the inhibition of [3H]-5-HT (2 nM) binding to 5-HT1A receptor from bovine hippocampus


J Med Chem 32: 543-7 (1989)


BindingDB Entry DOI: 10.7270/Q2H41QD3
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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n/an/a 5.60n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Compound was tested in vitro for the inhibition of [125I]-IPAPP (0.25 nM) binding to 5-HT1A receptor from bovine hippocampus


J Med Chem 32: 543-7 (1989)


BindingDB Entry DOI: 10.7270/Q2H41QD3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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n/an/a 6n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Compound was tested in vitro for the inhibition of [3H]-5-HT (2 nM) binding to 5-hydroxytryptamine 1A receptor from bovine hippocampus


J Med Chem 32: 543-7 (1989)


BindingDB Entry DOI: 10.7270/Q2H41QD3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50020579
PNG
(3-{2-[4-(3-Trifluoromethyl-phenyl)-piperazin-1-yl]...)
Show SMILES Nc1cccc(CCN2CCN(CC2)c2cccc(c2)C(F)(F)F)c1
Show InChI InChI=1S/C19H22F3N3/c20-19(21,22)16-4-2-6-18(14-16)25-11-9-24(10-12-25)8-7-15-3-1-5-17(23)13-15/h1-6,13-14H,7-12,23H2
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n/an/a 8.10n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Compound was tested in vitro for the inhibition of [3H]-5-HT (2 nM) binding to 5-HT1A receptor from bovine hippocampus


J Med Chem 32: 543-7 (1989)


BindingDB Entry DOI: 10.7270/Q2H41QD3
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50020579
PNG
(3-{2-[4-(3-Trifluoromethyl-phenyl)-piperazin-1-yl]...)
Show SMILES Nc1cccc(CCN2CCN(CC2)c2cccc(c2)C(F)(F)F)c1
Show InChI InChI=1S/C19H22F3N3/c20-19(21,22)16-4-2-6-18(14-16)25-11-9-24(10-12-25)8-7-15-3-1-5-17(23)13-15/h1-6,13-14H,7-12,23H2
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n/an/a 10n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Compound was tested in vitro for the inhibition of [3H]-DPAT (1 nM) binding to 5-HT1A receptor from bovine hippocampus


J Med Chem 32: 543-7 (1989)


BindingDB Entry DOI: 10.7270/Q2H41QD3
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50020578
PNG
(1-[2-(4-Azido-3-iodo-phenyl)-ethyl]-4-(3-trifluoro...)
Show SMILES FC(F)(F)c1cccc(c1)N1CCN(CCc2ccc(N=[N+]=[N-])c(I)c2)CC1
Show InChI InChI=1S/C19H19F3IN5/c20-19(21,22)15-2-1-3-16(13-15)28-10-8-27(9-11-28)7-6-14-4-5-18(25-26-24)17(23)12-14/h1-5,12-13H,6-11H2
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n/an/a 35n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Compound was tested in vitro for the inhibition of [3H]-5-HT (2 nM) binding to 5-HT1A receptor from bovine hippocampus


J Med Chem 32: 543-7 (1989)


BindingDB Entry DOI: 10.7270/Q2H41QD3
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50020581
PNG
(2-Iodo-4-{2-[4-(3-trifluoromethyl-phenyl)-piperazi...)
Show SMILES Nc1ccc(CCN2CCN(CC2)c2cccc(c2)C(F)(F)F)cc1I
Show InChI InChI=1S/C19H21F3IN3/c20-19(21,22)15-2-1-3-16(13-15)26-10-8-25(9-11-26)7-6-14-4-5-18(24)17(23)12-14/h1-5,12-13H,6-11,24H2
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n/an/a 38n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Compound was tested in vitro for the inhibition of [3H]-DPAT (1 nM) binding to 5-HT1A receptor from bovine hippocampus


J Med Chem 32: 543-7 (1989)


BindingDB Entry DOI: 10.7270/Q2H41QD3
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50020581
PNG
(2-Iodo-4-{2-[4-(3-trifluoromethyl-phenyl)-piperazi...)
Show SMILES Nc1ccc(CCN2CCN(CC2)c2cccc(c2)C(F)(F)F)cc1I
Show InChI InChI=1S/C19H21F3IN3/c20-19(21,22)15-2-1-3-16(13-15)26-10-8-25(9-11-26)7-6-14-4-5-18(24)17(23)12-14/h1-5,12-13H,6-11,24H2
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UniChem

Similars

PubMed
n/an/a 40n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Compound was tested in vitro for the inhibition of [3H]-5-HT (2 nM) binding to 5-hydroxytryptamine 1A receptor from bovine hippocampus


J Med Chem 32: 543-7 (1989)


BindingDB Entry DOI: 10.7270/Q2H41QD3
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50020578
PNG
(1-[2-(4-Azido-3-iodo-phenyl)-ethyl]-4-(3-trifluoro...)
Show SMILES FC(F)(F)c1cccc(c1)N1CCN(CCc2ccc(N=[N+]=[N-])c(I)c2)CC1
Show InChI InChI=1S/C19H19F3IN5/c20-19(21,22)15-2-1-3-16(13-15)28-10-8-27(9-11-28)7-6-14-4-5-18(25-26-24)17(23)12-14/h1-5,12-13H,6-11H2
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 41n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Compound was tested in vitro for the inhibition of [3H]-5-HT (2 nM) binding to 5-hydroxytryptamine 1A receptor from bovine hippocampus


J Med Chem 32: 543-7 (1989)


BindingDB Entry DOI: 10.7270/Q2H41QD3
More data for this
Ligand-Target Pair