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BDBM50073056 4-Bromo-N-[4-methoxy-3-(4-methyl-piperazin-1-yl)-phenyl]-benzenesulfonamide::CHEMBL292759::SB-214111

SMILES: COc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1N1CCN(C)CC1

InChI Key: InChIKey=OZYPUQNRUYTZDI-UHFFFAOYSA-N

Data: 6 KI  6 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 50073056   
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 6 (5-HT6)


(Homo sapiens (Human))
BDBM50073056
PNG
(4-Bromo-N-[4-methoxy-3-(4-methyl-piperazin-1-yl)-p...)
Show SMILES COc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1N1CCN(C)CC1
Show InChI InChI=1S/C18H22BrN3O3S/c1-21-9-11-22(12-10-21)17-13-15(5-8-18(17)25-2)20-26(23,24)16-6-3-14(19)4-7-16/h3-8,13,20H,9-12H2,1-2H3
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2.82n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by PDSP Ki Database




Mol Pharmacol 64: 1295-308 (2003)


Article DOI: 10.1124/mol.64.6.1295
BindingDB Entry DOI: 10.7270/Q2BP01CZ
More data for this
Ligand-Target Pair
HTR6


(RAT)
BDBM50073056
PNG
(4-Bromo-N-[4-methoxy-3-(4-methyl-piperazin-1-yl)-p...)
Show SMILES COc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1N1CCN(C)CC1
Show InChI InChI=1S/C18H22BrN3O3S/c1-21-9-11-22(12-10-21)17-13-15(5-8-18(17)25-2)20-26(23,24)16-6-3-14(19)4-7-16/h3-8,13,20H,9-12H2,1-2H3
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4.79n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by PDSP Ki Database




Mol Pharmacol 64: 1295-308 (2003)


Article DOI: 10.1124/mol.64.6.1295
BindingDB Entry DOI: 10.7270/Q2BP01CZ
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50073056
PNG
(4-Bromo-N-[4-methoxy-3-(4-methyl-piperazin-1-yl)-p...)
Show SMILES COc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1N1CCN(C)CC1
Show InChI InChI=1S/C18H22BrN3O3S/c1-21-9-11-22(12-10-21)17-13-15(5-8-18(17)25-2)20-26(23,24)16-6-3-14(19)4-7-16/h3-8,13,20H,9-12H2,1-2H3
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5n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards human 5-hydroxytryptamine 6 receptor


J Med Chem 46: 2795-812 (2003)


Article DOI: 10.1021/jm030030n
BindingDB Entry DOI: 10.7270/Q2M0465F
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50073056
PNG
(4-Bromo-N-[4-methoxy-3-(4-methyl-piperazin-1-yl)-p...)
Show SMILES COc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1N1CCN(C)CC1
Show InChI InChI=1S/C18H22BrN3O3S/c1-21-9-11-22(12-10-21)17-13-15(5-8-18(17)25-2)20-26(23,24)16-6-3-14(19)4-7-16/h3-8,13,20H,9-12H2,1-2H3
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5n/an/an/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells


J Med Chem 57: 7160-81 (2014)


Article DOI: 10.1021/jm5003952
BindingDB Entry DOI: 10.7270/Q2X92CZZ
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50073056
PNG
(4-Bromo-N-[4-methoxy-3-(4-methyl-piperazin-1-yl)-p...)
Show SMILES COc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1N1CCN(C)CC1
Show InChI InChI=1S/C18H22BrN3O3S/c1-21-9-11-22(12-10-21)17-13-15(5-8-18(17)25-2)20-26(23,24)16-6-3-14(19)4-7-16/h3-8,13,20H,9-12H2,1-2H3
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5n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity against 5 Hydroxy tryptamine 6 receptor


Bioorg Med Chem Lett 15: 1707-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.031
BindingDB Entry DOI: 10.7270/Q2D21ZBG
More data for this
Ligand-Target Pair
HTR6


(MOUSE)
BDBM50073056
PNG
(4-Bromo-N-[4-methoxy-3-(4-methyl-piperazin-1-yl)-p...)
Show SMILES COc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1N1CCN(C)CC1
Show InChI InChI=1S/C18H22BrN3O3S/c1-21-9-11-22(12-10-21)17-13-15(5-8-18(17)25-2)20-26(23,24)16-6-3-14(19)4-7-16/h3-8,13,20H,9-12H2,1-2H3
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22.9n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by PDSP Ki Database




Mol Pharmacol 64: 1295-308 (2003)


Article DOI: 10.1124/mol.64.6.1295
BindingDB Entry DOI: 10.7270/Q2BP01CZ
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50073056
PNG
(4-Bromo-N-[4-methoxy-3-(4-methyl-piperazin-1-yl)-p...)
Show SMILES COc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1N1CCN(C)CC1
Show InChI InChI=1S/C18H22BrN3O3S/c1-21-9-11-22(12-10-21)17-13-15(5-8-18(17)25-2)20-26(23,24)16-6-3-14(19)4-7-16/h3-8,13,20H,9-12H2,1-2H3
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n/an/a 16n/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5HT6 receptor expressed in CHO cells


J Med Chem 57: 7160-81 (2014)


Article DOI: 10.1021/jm5003952
BindingDB Entry DOI: 10.7270/Q2X92CZZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50073056
PNG
(4-Bromo-N-[4-methoxy-3-(4-methyl-piperazin-1-yl)-p...)
Show SMILES COc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1N1CCN(C)CC1
Show InChI InChI=1S/C18H22BrN3O3S/c1-21-9-11-22(12-10-21)17-13-15(5-8-18(17)25-2)20-26(23,24)16-6-3-14(19)4-7-16/h3-8,13,20H,9-12H2,1-2H3
PDB
MMDB

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n/an/a 6.00E+3n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human cytochrome P450 3A4 as total cyclosporin oxidation (1 uM)


J Med Chem 42: 202-5 (1999)


Article DOI: 10.1021/jm980532e
BindingDB Entry DOI: 10.7270/Q2PC31KS
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50073056
PNG
(4-Bromo-N-[4-methoxy-3-(4-methyl-piperazin-1-yl)-p...)
Show SMILES COc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1N1CCN(C)CC1
Show InChI InChI=1S/C18H22BrN3O3S/c1-21-9-11-22(12-10-21)17-13-15(5-8-18(17)25-2)20-26(23,24)16-6-3-14(19)4-7-16/h3-8,13,20H,9-12H2,1-2H3
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n/an/a 1.00E+4n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human cytochrome P450 1A2 activity as caffeine N3 demethylation (500 uM)


J Med Chem 42: 202-5 (1999)


Article DOI: 10.1021/jm980532e
BindingDB Entry DOI: 10.7270/Q2PC31KS
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50073056
PNG
(4-Bromo-N-[4-methoxy-3-(4-methyl-piperazin-1-yl)-p...)
Show SMILES COc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1N1CCN(C)CC1
Show InChI InChI=1S/C18H22BrN3O3S/c1-21-9-11-22(12-10-21)17-13-15(5-8-18(17)25-2)20-26(23,24)16-6-3-14(19)4-7-16/h3-8,13,20H,9-12H2,1-2H3
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n/an/a 4.60E+4n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human cytochrome P450 2C19 as S-mephenytoin-4-hydroxylation (100 uM)


J Med Chem 42: 202-5 (1999)


Article DOI: 10.1021/jm980532e
BindingDB Entry DOI: 10.7270/Q2PC31KS
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50073056
PNG
(4-Bromo-N-[4-methoxy-3-(4-methyl-piperazin-1-yl)-p...)
Show SMILES COc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1N1CCN(C)CC1
Show InChI InChI=1S/C18H22BrN3O3S/c1-21-9-11-22(12-10-21)17-13-15(5-8-18(17)25-2)20-26(23,24)16-6-3-14(19)4-7-16/h3-8,13,20H,9-12H2,1-2H3
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n/an/a 1.10E+4n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human cytochrome P450 2D6 as bufuralol 1''-hydroxylation (10 uM)


J Med Chem 42: 202-5 (1999)


Article DOI: 10.1021/jm980532e
BindingDB Entry DOI: 10.7270/Q2PC31KS
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50073056
PNG
(4-Bromo-N-[4-methoxy-3-(4-methyl-piperazin-1-yl)-p...)
Show SMILES COc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1N1CCN(C)CC1
Show InChI InChI=1S/C18H22BrN3O3S/c1-21-9-11-22(12-10-21)17-13-15(5-8-18(17)25-2)20-26(23,24)16-6-3-14(19)4-7-16/h3-8,13,20H,9-12H2,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory potential of human cytochrome P450 2C9 as tolbutamide methylhydroxylation (100 uM)


J Med Chem 42: 202-5 (1999)


Article DOI: 10.1021/jm980532e
BindingDB Entry DOI: 10.7270/Q2PC31KS
More data for this
Ligand-Target Pair