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PubMed code 1683407

Compile data set for download or QSAR
Found 25 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
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50007692
PNG
(8-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-bu...)
Show SMILES O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1nsc2ccccc12
Show InChI InChI=1S/C24H32N4O2S/c29-21-17-24(9-3-4-10-24)18-22(30)28(21)12-6-5-11-26-13-15-27(16-14-26)23-19-7-1-2-8-20(19)31-25-23/h1-2,7-8H,3-6,9-18H2
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n/an/a 0.400n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against rat 5-hydroxytryptamine 2 receptor in rat cerebral cortex tissue using [3H]-spiperone as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50007690
PNG
(8-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-bu...)
Show SMILES OC1C(=O)N(CCCCN2CCN(CC2)c2nsc3ccccc23)C(=O)CC11CCCC1
Show InChI InChI=1S/C24H32N4O3S/c29-20-17-24(9-3-4-10-24)21(30)23(31)28(20)12-6-5-11-26-13-15-27(16-14-26)22-18-7-1-2-8-19(18)32-25-22/h1-2,7-8,21,30H,3-6,9-17H2
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n/an/a 1.10n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against rat 5-hydroxytryptamine 2 receptor in rat cerebral cortex tissue using [3H]-spiperone as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50007693
PNG
(8-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-bu...)
Show SMILES OC1CCC2(C1)CC(=O)N(CCCCN1CCN(CC1)c1nsc3ccccc13)C(=O)C2
Show InChI InChI=1S/C24H32N4O3S/c29-18-7-8-24(15-18)16-21(30)28(22(31)17-24)10-4-3-9-26-11-13-27(14-12-26)23-19-5-1-2-6-20(19)32-25-23/h1-2,5-6,18,29H,3-4,7-17H2
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n/an/a 2.05n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against rat 5-hydroxytryptamine 2 receptor in rat cerebral cortex tissue using [3H]-spiperone as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50007692
PNG
(8-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-bu...)
Show SMILES O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1nsc2ccccc12
Show InChI InChI=1S/C24H32N4O2S/c29-21-17-24(9-3-4-10-24)18-22(30)28(21)12-6-5-11-26-13-15-27(16-14-26)23-19-7-1-2-8-20(19)31-25-23/h1-2,7-8H,3-6,9-18H2
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n/an/a 2.85n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1A receptor of rat hippocampal tissue with [3H]-8-OH-DPAT


Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50007694
PNG
(8-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-bu...)
Show SMILES O=C1CCC2(C1)CC(=O)N(CCCCN1CCN(CC1)c1nsc3ccccc13)C(=O)C2
Show InChI InChI=1S/C24H30N4O3S/c29-18-7-8-24(15-18)16-21(30)28(22(31)17-24)10-4-3-9-26-11-13-27(14-12-26)23-19-5-1-2-6-20(19)32-25-23/h1-2,5-6H,3-4,7-17H2
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n/an/a 2.92n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against rat 5-hydroxytryptamine 2 receptor in rat cerebral cortex tissue using [3H]-spiperone as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50007694
PNG
(8-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-bu...)
Show SMILES O=C1CCC2(C1)CC(=O)N(CCCCN1CCN(CC1)c1nsc3ccccc13)C(=O)C2
Show InChI InChI=1S/C24H30N4O3S/c29-18-7-8-24(15-18)16-21(30)28(22(31)17-24)10-4-3-9-26-11-13-27(14-12-26)23-19-5-1-2-6-20(19)32-25-23/h1-2,5-6H,3-4,7-17H2
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n/an/a 2.99n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1A receptor using in rat hippocampal tissue using [3H]-8-OH-DPAT as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50007693
PNG
(8-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-bu...)
Show SMILES OC1CCC2(C1)CC(=O)N(CCCCN1CCN(CC1)c1nsc3ccccc13)C(=O)C2
Show InChI InChI=1S/C24H32N4O3S/c29-18-7-8-24(15-18)16-21(30)28(22(31)17-24)10-4-3-9-26-11-13-27(14-12-26)23-19-5-1-2-6-20(19)32-25-23/h1-2,5-6,18,29H,3-4,7-17H2
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n/an/a 3.75n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1A receptor using in rat hippocampal tissue using [3H]-8-OH-DPAT as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50007691
PNG
(3-Oxo-2-oxa-spiro[4.4]nonane-1-carboxylic acid [4-...)
Show SMILES O=C(NCCCCN1CCN(CC1)c1nsc2ccccc12)C1OC(=O)CC11CCCC1
Show InChI InChI=1S/C24H32N4O3S/c29-20-17-24(9-3-4-10-24)21(31-20)23(30)25-11-5-6-12-27-13-15-28(16-14-27)22-18-7-1-2-8-19(18)32-26-22/h1-2,7-8,21H,3-6,9-17H2,(H,25,30)
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n/an/a 4.5n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against rat 5-hydroxytryptamine 2 receptor in rat cerebral cortex tissue using [3H]-spiperone as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50007690
PNG
(8-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-bu...)
Show SMILES OC1C(=O)N(CCCCN2CCN(CC2)c2nsc3ccccc23)C(=O)CC11CCCC1
Show InChI InChI=1S/C24H32N4O3S/c29-20-17-24(9-3-4-10-24)21(30)23(31)28(20)12-6-5-11-26-13-15-27(16-14-26)22-18-7-1-2-8-19(18)32-25-22/h1-2,7-8,21,30H,3-6,9-17H2
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n/an/a 5.06n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1A receptor using in rat hippocampal tissue using [3H]-8-OH-DPAT as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50007692
PNG
(8-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-bu...)
Show SMILES O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1nsc2ccccc12
Show InChI InChI=1S/C24H32N4O2S/c29-21-17-24(9-3-4-10-24)18-22(30)28(21)12-6-5-11-26-13-15-27(16-14-26)23-19-7-1-2-8-20(19)31-25-23/h1-2,7-8H,3-6,9-18H2
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n/an/a 8.40n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against Dopamine receptor D2 receptor of rat corpus striatal tissue with [3H]-spiperone


Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50007688
PNG
(8-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-3-...)
Show SMILES OC(CCN1C(=O)CC2(CCCC2)CC1=O)CN1CCN(CC1)c1nsc2ccccc12
Show InChI InChI=1S/C24H32N4O3S/c29-18(7-10-28-21(30)15-24(16-22(28)31)8-3-4-9-24)17-26-11-13-27(14-12-26)23-19-5-1-2-6-20(19)32-25-23/h1-2,5-6,18,29H,3-4,7-17H2
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n/an/a 10.2n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against rat 5-hydroxytryptamine 2 receptor in rat cerebral cortex tissue using [3H]-spiperone as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50007689
PNG
(8-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-3-...)
Show SMILES OC(CCN1C(=O)CC2(CCC(O)C2)CC1=O)CN1CCN(CC1)c1nsc2ccccc12
Show InChI InChI=1S/C24H32N4O4S/c29-17-5-7-24(13-17)14-21(31)28(22(32)15-24)8-6-18(30)16-26-9-11-27(12-10-26)23-19-3-1-2-4-20(19)33-25-23/h1-4,17-18,29-30H,5-16H2
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n/an/a 14.2n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1A receptor using in rat hippocampal tissue using [3H]-8-OH-DPAT as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50007689
PNG
(8-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-3-...)
Show SMILES OC(CCN1C(=O)CC2(CCC(O)C2)CC1=O)CN1CCN(CC1)c1nsc2ccccc12
Show InChI InChI=1S/C24H32N4O4S/c29-17-5-7-24(13-17)14-21(31)28(22(32)15-24)8-6-18(30)16-26-9-11-27(12-10-26)23-19-3-1-2-4-20(19)33-25-23/h1-4,17-18,29-30H,5-16H2
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n/an/a 19.8n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against rat 5-hydroxytryptamine 2 receptor in rat cerebral cortex tissue using [3H]-spiperone as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50007696
PNG
(5-Methoxy-3-piperazin-1-yl-benzo[d]isothiazole (1....)
Show SMILES COc1ccc2snc(N3CCNCC3)c2c1
Show InChI InChI=1S/C12H15N3OS/c1-16-9-2-3-11-10(8-9)12(14-17-11)15-6-4-13-5-7-15/h2-3,8,13H,4-7H2,1H3
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n/an/a 20.9n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1A receptor of rat hippocampal tissue with [3H]-5-HT


Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50007688
PNG
(8-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-3-...)
Show SMILES OC(CCN1C(=O)CC2(CCCC2)CC1=O)CN1CCN(CC1)c1nsc2ccccc12
Show InChI InChI=1S/C24H32N4O3S/c29-18(7-10-28-21(30)15-24(16-22(28)31)8-3-4-9-24)17-26-11-13-27(14-12-26)23-19-5-1-2-6-20(19)32-25-23/h1-2,5-6,18,29H,3-4,7-17H2
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n/an/a 24.9n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1A receptor using in rat hippocampal tissue using [3H]-8-OH-DPAT as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50007690
PNG
(8-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-bu...)
Show SMILES OC1C(=O)N(CCCCN2CCN(CC2)c2nsc3ccccc23)C(=O)CC11CCCC1
Show InChI InChI=1S/C24H32N4O3S/c29-20-17-24(9-3-4-10-24)21(30)23(31)28(20)12-6-5-11-26-13-15-27(16-14-26)22-18-7-1-2-8-19(18)32-25-22/h1-2,7-8,21,30H,3-6,9-17H2
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n/an/a 39.2n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against dopamine receptor D2 in rat corpus striatal tissue using [3H]-spiperone as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50007693
PNG
(8-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-bu...)
Show SMILES OC1CCC2(C1)CC(=O)N(CCCCN1CCN(CC1)c1nsc3ccccc13)C(=O)C2
Show InChI InChI=1S/C24H32N4O3S/c29-18-7-8-24(15-18)16-21(30)28(22(31)17-24)10-4-3-9-26-11-13-27(14-12-26)23-19-5-1-2-6-20(19)32-25-23/h1-2,5-6,18,29H,3-4,7-17H2
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n/an/a 52.5n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against dopamine receptor D2 in rat corpus striatal tissue using [3H]-spiperone as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50007694
PNG
(8-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-bu...)
Show SMILES O=C1CCC2(C1)CC(=O)N(CCCCN1CCN(CC1)c1nsc3ccccc13)C(=O)C2
Show InChI InChI=1S/C24H30N4O3S/c29-18-7-8-24(15-18)16-21(30)28(22(31)17-24)10-4-3-9-26-11-13-27(14-12-26)23-19-5-1-2-6-20(19)32-25-23/h1-2,5-6H,3-4,7-17H2
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n/an/a 68.3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against dopamine receptor D2 in rat corpus striatal tissue using [3H]-spiperone as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50007691
PNG
(3-Oxo-2-oxa-spiro[4.4]nonane-1-carboxylic acid [4-...)
Show SMILES O=C(NCCCCN1CCN(CC1)c1nsc2ccccc12)C1OC(=O)CC11CCCC1
Show InChI InChI=1S/C24H32N4O3S/c29-20-17-24(9-3-4-10-24)21(31-20)23(30)25-11-5-6-12-27-13-15-28(16-14-27)22-18-7-1-2-8-19(18)32-26-22/h1-2,7-8,21H,3-6,9-17H2,(H,25,30)
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n/an/a 98.7n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1A receptor using in rat hippocampal tissue using [3H]-8-OH-DPAT as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50007695
PNG
(3-Piperazin-1-yl-benzo[d]isothiazole | Benzisothia...)
Show SMILES C1CN(CCN1)c1nsc2ccccc12
Show InChI InChI=1S/C11H13N3S/c1-2-4-10-9(3-1)11(13-15-10)14-7-5-12-6-8-14/h1-4,12H,5-8H2
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n/an/a 110n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against rat 5-hydroxytryptamine 2 receptor in rat cerebral cortex tissue using [3H]-spiperone as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50007688
PNG
(8-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-3-...)
Show SMILES OC(CCN1C(=O)CC2(CCCC2)CC1=O)CN1CCN(CC1)c1nsc2ccccc12
Show InChI InChI=1S/C24H32N4O3S/c29-18(7-10-28-21(30)15-24(16-22(28)31)8-3-4-9-24)17-26-11-13-27(14-12-26)23-19-5-1-2-6-20(19)32-25-23/h1-2,5-6,18,29H,3-4,7-17H2
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n/an/a 111n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against dopamine receptor D2 in rat corpus striatal tissue using [3H]-spiperone as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50007697
PNG
(4-Methoxy-3-piperazin-1-yl-benzo[d]isothiazole (1....)
Show SMILES COc1cccc2snc(N3CCNCC3)c12
Show InChI InChI=1S/C12H15N3OS/c1-16-9-3-2-4-10-11(9)12(14-17-10)15-7-5-13-6-8-15/h2-4,13H,5-8H2,1H3
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1A receptor of rat hippocampal tissue with [3H]-5-HT


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50007691
PNG
(3-Oxo-2-oxa-spiro[4.4]nonane-1-carboxylic acid [4-...)
Show SMILES O=C(NCCCCN1CCN(CC1)c1nsc2ccccc12)C1OC(=O)CC11CCCC1
Show InChI InChI=1S/C24H32N4O3S/c29-20-17-24(9-3-4-10-24)21(31-20)23(30)25-11-5-6-12-27-13-15-28(16-14-27)22-18-7-1-2-8-19(18)32-26-22/h1-2,7-8,21H,3-6,9-17H2,(H,25,30)
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against dopamine receptor D2 in rat corpus striatal tissue using [3H]-spiperone as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50007695
PNG
(3-Piperazin-1-yl-benzo[d]isothiazole | Benzisothia...)
Show SMILES C1CN(CCN1)c1nsc2ccccc12
Show InChI InChI=1S/C11H13N3S/c1-2-4-10-9(3-1)11(13-15-10)14-7-5-12-6-8-14/h1-4,12H,5-8H2
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n/an/a 190n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1A receptor using in rat hippocampal tissue using [3H]-8-OH-DPAT as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50007689
PNG
(8-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-3-...)
Show SMILES OC(CCN1C(=O)CC2(CCC(O)C2)CC1=O)CN1CCN(CC1)c1nsc2ccccc12
Show InChI InChI=1S/C24H32N4O4S/c29-17-5-7-24(13-17)14-21(31)28(22(32)15-24)8-6-18(30)16-26-9-11-27(12-10-26)23-19-3-1-2-4-20(19)33-25-23/h1-4,17-18,29-30H,5-16H2
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n/an/a 491n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against dopamine receptor D2 in rat corpus striatal tissue using [3H]-spiperone as radioligand


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%