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4 similar compounds to monomer 50002107

Compile data set for download or QSAR
Wt: 461.6
BDBM50053691
Wt: 421.5
BDBM50053708
Wt: 451.6
BDBM50053720
Wt: 452.0
BDBM50053743

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 50053691,50053708,50053720,50053743   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50053691
PNG
(3-{4-[4-(6-Fluoro-benzo[b]thiophen-3-yl)-piperazin...)
Show SMILES CC1SC2(CCCC2)C(=O)N1CCCCN1CCN(CC1)c1csc2cc(F)ccc12
Show InChI InChI=1S/C24H32FN3OS2/c1-18-28(23(29)24(31-18)8-2-3-9-24)11-5-4-10-26-12-14-27(15-13-26)21-17-30-22-16-19(25)6-7-20(21)22/h6-7,16-18H,2-5,8-15H2,1H3
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4n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards human 5-HT2A receptor in BEK cells


J Med Chem 39: 4044-57 (1996)


Article DOI: 10.1021/jm960268u
BindingDB Entry DOI: 10.7270/Q2ST7QH3
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50053691
PNG
(3-{4-[4-(6-Fluoro-benzo[b]thiophen-3-yl)-piperazin...)
Show SMILES CC1SC2(CCCC2)C(=O)N1CCCCN1CCN(CC1)c1csc2cc(F)ccc12
Show InChI InChI=1S/C24H32FN3OS2/c1-18-28(23(29)24(31-18)8-2-3-9-24)11-5-4-10-26-12-14-27(15-13-26)21-17-30-22-16-19(25)6-7-20(21)22/h6-7,16-18H,2-5,8-15H2,1H3
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117n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against human Dopamine receptor D4.2 in CHO cells


J Med Chem 39: 4044-57 (1996)


Article DOI: 10.1021/jm960268u
BindingDB Entry DOI: 10.7270/Q2ST7QH3
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50053720
PNG
(3-{4-[4-(6-Fluoro-benzo[b]thiophen-3-yl)-piperazin...)
Show SMILES CC(C)(O)C1SCN(CCCCN2CCN(CC2)c2csc3cc(F)ccc23)C1=O
Show InChI InChI=1S/C22H30FN3O2S2/c1-22(2,28)20-21(27)26(15-30-20)8-4-3-7-24-9-11-25(12-10-24)18-14-29-19-13-16(23)5-6-17(18)19/h5-6,13-14,20,28H,3-4,7-12,15H2,1-2H3
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n/an/a 453n/an/an/an/an/an/a



Hoechst Marion Roussel, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards Dopamine receptor D2 was determined in rat striatum using [3H]- spiperone as radioligand


J Med Chem 39: 4044-57 (1996)


Article DOI: 10.1021/jm960268u
BindingDB Entry DOI: 10.7270/Q2ST7QH3
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50053691
PNG
(3-{4-[4-(6-Fluoro-benzo[b]thiophen-3-yl)-piperazin...)
Show SMILES CC1SC2(CCCC2)C(=O)N1CCCCN1CCN(CC1)c1csc2cc(F)ccc12
Show InChI InChI=1S/C24H32FN3OS2/c1-18-28(23(29)24(31-18)8-2-3-9-24)11-5-4-10-26-12-14-27(15-13-26)21-17-30-22-16-19(25)6-7-20(21)22/h6-7,16-18H,2-5,8-15H2,1H3
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n/an/a 189n/an/an/an/an/an/a



Hoechst Marion Roussel, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand


J Med Chem 39: 4044-57 (1996)


Article DOI: 10.1021/jm960268u
BindingDB Entry DOI: 10.7270/Q2ST7QH3
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50053720
PNG
(3-{4-[4-(6-Fluoro-benzo[b]thiophen-3-yl)-piperazin...)
Show SMILES CC(C)(O)C1SCN(CCCCN2CCN(CC2)c2csc3cc(F)ccc23)C1=O
Show InChI InChI=1S/C22H30FN3O2S2/c1-22(2,28)20-21(27)26(15-30-20)8-4-3-7-24-9-11-25(12-10-24)18-14-29-19-13-16(23)5-6-17(18)19/h5-6,13-14,20,28H,3-4,7-12,15H2,1-2H3
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n/an/a 91n/an/an/an/an/an/a



Hoechst Marion Roussel, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand


J Med Chem 39: 4044-57 (1996)


Article DOI: 10.1021/jm960268u
BindingDB Entry DOI: 10.7270/Q2ST7QH3
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50053743
PNG
(3-{4-[4-(6-Chloro-benzo[b]thiophen-3-yl)-piperazin...)
Show SMILES CC1SC(C)(C)C(=O)N1CCCCN1CCN(CC1)c1csc2cc(Cl)ccc12
Show InChI InChI=1S/C22H30ClN3OS2/c1-16-26(21(27)22(2,3)29-16)9-5-4-8-24-10-12-25(13-11-24)19-15-28-20-14-17(23)6-7-18(19)20/h6-7,14-16H,4-5,8-13H2,1-3H3
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n/an/a 855n/an/an/an/an/an/a



Hoechst Marion Roussel, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand


J Med Chem 39: 4044-57 (1996)


Article DOI: 10.1021/jm960268u
BindingDB Entry DOI: 10.7270/Q2ST7QH3
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50053743
PNG
(3-{4-[4-(6-Chloro-benzo[b]thiophen-3-yl)-piperazin...)
Show SMILES CC1SC(C)(C)C(=O)N1CCCCN1CCN(CC1)c1csc2cc(Cl)ccc12
Show InChI InChI=1S/C22H30ClN3OS2/c1-16-26(21(27)22(2,3)29-16)9-5-4-8-24-10-12-25(13-11-24)19-15-28-20-14-17(23)6-7-18(19)20/h6-7,14-16H,4-5,8-13H2,1-3H3
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n/an/a 4.73E+3n/an/an/an/an/an/a



Hoechst Marion Roussel, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards Dopamine receptor D2 was determined in rat striatum using [3H]- spiperone as radioligand


J Med Chem 39: 4044-57 (1996)


Article DOI: 10.1021/jm960268u
BindingDB Entry DOI: 10.7270/Q2ST7QH3
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50053691
PNG
(3-{4-[4-(6-Fluoro-benzo[b]thiophen-3-yl)-piperazin...)
Show SMILES CC1SC2(CCCC2)C(=O)N1CCCCN1CCN(CC1)c1csc2cc(F)ccc12
Show InChI InChI=1S/C24H32FN3OS2/c1-18-28(23(29)24(31-18)8-2-3-9-24)11-5-4-10-26-12-14-27(15-13-26)21-17-30-22-16-19(25)6-7-20(21)22/h6-7,16-18H,2-5,8-15H2,1H3
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n/an/a 8n/an/an/an/an/an/a



Hoechst Marion Roussel, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against human 5-HT2A receptor in BEK cells


J Med Chem 39: 4044-57 (1996)


Article DOI: 10.1021/jm960268u
BindingDB Entry DOI: 10.7270/Q2ST7QH3
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50053691
PNG
(3-{4-[4-(6-Fluoro-benzo[b]thiophen-3-yl)-piperazin...)
Show SMILES CC1SC2(CCCC2)C(=O)N1CCCCN1CCN(CC1)c1csc2cc(F)ccc12
Show InChI InChI=1S/C24H32FN3OS2/c1-18-28(23(29)24(31-18)8-2-3-9-24)11-5-4-10-26-12-14-27(15-13-26)21-17-30-22-16-19(25)6-7-20(21)22/h6-7,16-18H,2-5,8-15H2,1H3
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n/an/a 954n/an/an/an/an/an/a



Hoechst Marion Roussel, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards Dopamine receptor D2 was determined in rat striatum using [3H]- spiperone as radioligand


J Med Chem 39: 4044-57 (1996)


Article DOI: 10.1021/jm960268u
BindingDB Entry DOI: 10.7270/Q2ST7QH3
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50053691
PNG
(3-{4-[4-(6-Fluoro-benzo[b]thiophen-3-yl)-piperazin...)
Show SMILES CC1SC2(CCCC2)C(=O)N1CCCCN1CCN(CC1)c1csc2cc(F)ccc12
Show InChI InChI=1S/C24H32FN3OS2/c1-18-28(23(29)24(31-18)8-2-3-9-24)11-5-4-10-26-12-14-27(15-13-26)21-17-30-22-16-19(25)6-7-20(21)22/h6-7,16-18H,2-5,8-15H2,1H3
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n/an/a 713n/an/an/an/an/an/a



Hoechst Marion Roussel, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Dopamine receptor D4.2 in CHO cells


J Med Chem 39: 4044-57 (1996)


Article DOI: 10.1021/jm960268u
BindingDB Entry DOI: 10.7270/Q2ST7QH3
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50053708
PNG
(3-{4-[4-(6-Fluoro-benzo[b]thiophen-3-yl)-piperazin...)
Show SMILES CC1(C)SCN(CCCCN2CCN(CC2)c2csc3cc(F)ccc23)C1=O
Show InChI InChI=1S/C21H28FN3OS2/c1-21(2)20(26)25(15-28-21)8-4-3-7-23-9-11-24(12-10-23)18-14-27-19-13-16(22)5-6-17(18)19/h5-6,13-14H,3-4,7-12,15H2,1-2H3
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n/an/a 14n/an/an/an/an/an/a



Hoechst Marion Roussel, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards Dopamine receptor D2 was determined in rat striatum using [3H]- spiperone as radioligand


J Med Chem 39: 4044-57 (1996)


Article DOI: 10.1021/jm960268u
BindingDB Entry DOI: 10.7270/Q2ST7QH3
More data for this
Ligand-Target Pair