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Compile Data Set for Download or QSAR

Found 21 hits Enz. Inhib. hit(s) with all data for entry = 50018993   
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
Melanin-concentrating hormone receptor 1


(Homo sapiens (Human))
BDBM50200748
PNG
(1-(4-(piperidin-1-ylmethyl)phenethyl)-4-phenethylp...)
Show SMILES O=C1CN(CCc2ccccc2)CCN1CCc1ccc(CN2CCCCC2)cc1
Show InChI InChI=1S/C26H35N3O/c30-26-22-28(17-13-23-7-3-1-4-8-23)19-20-29(26)18-14-24-9-11-25(12-10-24)21-27-15-5-2-6-16-27/h1,3-4,7-12H,2,5-6,13-22H2
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11n/an/an/an/an/an/an/an/a



Procter and Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Functional antagonism of MCH-R1 expressed in HEK293 cells


Bioorg Med Chem Lett 17: 657-61 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.096
BindingDB Entry DOI: 10.7270/Q2QR4WS9
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(Homo sapiens (Human))
BDBM50200742
PNG
(7-(4-fluorophenethyl)-2-(4-(piperidin-1-ylmethyl)p...)
Show SMILES Fc1ccc(CCc2cc3C(=O)N(CCc4ccc(CN5CCCCC5)cc4)CCn3c2)cc1
Show InChI InChI=1S/C29H34FN3O/c30-27-12-10-23(11-13-27)6-9-26-20-28-29(34)32(18-19-33(28)22-26)17-14-24-4-7-25(8-5-24)21-31-15-2-1-3-16-31/h4-5,7-8,10-13,20,22H,1-3,6,9,14-19,21H2
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15n/an/an/an/an/an/an/an/a



Procter and Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Functional antagonism of MCH-R1 expressed in HEK293 cells


Bioorg Med Chem Lett 17: 657-61 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.096
BindingDB Entry DOI: 10.7270/Q2QR4WS9
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(Homo sapiens (Human))
BDBM50200744
PNG
(CHEMBL408198 | N-(3-fluorophenyl)-4-oxo-5-(4-(pipe...)
Show SMILES Fc1cccc(NC(=O)c2cc3C(=O)N(CCc4ccc(CN5CCCCC5)cc4)CCn3n2)c1
Show InChI InChI=1S/C27H30FN5O2/c28-22-5-4-6-23(17-22)29-26(34)24-18-25-27(35)32(15-16-33(25)30-24)14-11-20-7-9-21(10-8-20)19-31-12-2-1-3-13-31/h4-10,17-18H,1-3,11-16,19H2,(H,29,34)
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22n/an/an/an/an/an/an/an/a



Procter and Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Functional antagonism of MCH-R1 expressed in HEK293 cells


Bioorg Med Chem Lett 17: 657-61 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.096
BindingDB Entry DOI: 10.7270/Q2QR4WS9
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(Homo sapiens (Human))
BDBM50200745
PNG
(7-(4-fluorophenyl)-2-(4-(piperidin-1-ylmethyl)phen...)
Show SMILES Fc1ccc(cc1)-c1cc2C(=O)N(CCc3ccc(CN4CCCCC4)cc3)CCn2c1
Show InChI InChI=1S/C27H30FN3O/c28-25-10-8-23(9-11-25)24-18-26-27(32)30(16-17-31(26)20-24)15-12-21-4-6-22(7-5-21)19-29-13-2-1-3-14-29/h4-11,18,20H,1-3,12-17,19H2
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23n/an/an/an/an/an/an/an/a



Procter and Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Functional antagonism of MCH-R1 expressed in HEK293 cells


Bioorg Med Chem Lett 17: 657-61 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.096
BindingDB Entry DOI: 10.7270/Q2QR4WS9
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(Homo sapiens (Human))
BDBM50200738
PNG
(5-(4-((diethylamino)methyl)phenethyl)-N-(4-fluorop...)
Show SMILES CCN(CC)Cc1ccc(CCN2CCn3nc(cc3C2=O)C(=O)Nc2ccc(F)cc2)cc1
Show InChI InChI=1S/C26H30FN5O2/c1-3-30(4-2)18-20-7-5-19(6-8-20)13-14-31-15-16-32-24(26(31)34)17-23(29-32)25(33)28-22-11-9-21(27)10-12-22/h5-12,17H,3-4,13-16,18H2,1-2H3,(H,28,33)
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78n/an/an/an/an/an/an/an/a



Procter and Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Functional antagonism of MCH-R1 expressed in HEK293 cells


Bioorg Med Chem Lett 17: 657-61 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.096
BindingDB Entry DOI: 10.7270/Q2QR4WS9
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(Homo sapiens (Human))
BDBM50200737
PNG
(5-(4-((dimethylamino)methyl)phenethyl)-N-(4-fluoro...)
Show SMILES CN(C)Cc1ccc(CCN2CCn3nc(cc3C2=O)C(=O)Nc2ccc(F)cc2)cc1
Show InChI InChI=1S/C24H26FN5O2/c1-28(2)16-18-5-3-17(4-6-18)11-12-29-13-14-30-22(24(29)32)15-21(27-30)23(31)26-20-9-7-19(25)8-10-20/h3-10,15H,11-14,16H2,1-2H3,(H,26,31)
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82n/an/an/an/an/an/an/an/a



Procter and Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Functional antagonism of MCH-R1 expressed in HEK293 cells


Bioorg Med Chem Lett 17: 657-61 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.096
BindingDB Entry DOI: 10.7270/Q2QR4WS9
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50200745
PNG
(7-(4-fluorophenyl)-2-(4-(piperidin-1-ylmethyl)phen...)
Show SMILES Fc1ccc(cc1)-c1cc2C(=O)N(CCc3ccc(CN4CCCCC4)cc3)CCn2c1
Show InChI InChI=1S/C27H30FN3O/c28-25-10-8-23(9-11-25)24-18-26-27(32)30(16-17-31(26)20-24)15-12-21-4-6-22(7-5-21)19-29-13-2-1-3-14-29/h4-11,18,20H,1-3,12-17,19H2
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100n/an/an/an/an/an/an/an/a



Procter and Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of binding to serotonin receptor 5HT2C


Bioorg Med Chem Lett 17: 657-61 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.096
BindingDB Entry DOI: 10.7270/Q2QR4WS9
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(Homo sapiens (Human))
BDBM50200741
PNG
(7-(4-fluorobenzoyl)-2-(4-(piperidin-1-ylmethyl)phe...)
Show SMILES Fc1ccc(cc1)C(=O)c1cc2C(=O)N(CCc3ccc(CN4CCCCC4)cc3)CCn2c1
Show InChI InChI=1S/C28H30FN3O2/c29-25-10-8-23(9-11-25)27(33)24-18-26-28(34)31(16-17-32(26)20-24)15-12-21-4-6-22(7-5-21)19-30-13-2-1-3-14-30/h4-11,18,20H,1-3,12-17,19H2
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148n/an/an/an/an/an/an/an/a



Procter and Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Functional antagonism of MCH-R1 expressed in HEK293 cells


Bioorg Med Chem Lett 17: 657-61 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.096
BindingDB Entry DOI: 10.7270/Q2QR4WS9
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(Homo sapiens (Human))
BDBM50200740
PNG
(7-(4-fluorobenzyl)-2-(4-(piperidin-1-ylmethyl)phen...)
Show SMILES Fc1ccc(Cc2cc3C(=O)N(CCc4ccc(CN5CCCCC5)cc4)CCn3c2)cc1
Show InChI InChI=1S/C28H32FN3O/c29-26-10-8-23(9-11-26)18-25-19-27-28(33)31(16-17-32(27)21-25)15-12-22-4-6-24(7-5-22)20-30-13-2-1-3-14-30/h4-11,19,21H,1-3,12-18,20H2
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228n/an/an/an/an/an/an/an/a



Procter and Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Functional antagonism of MCH-R1 expressed in HEK293 cells


Bioorg Med Chem Lett 17: 657-61 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.096
BindingDB Entry DOI: 10.7270/Q2QR4WS9
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(Homo sapiens (Human))
BDBM50200743
PNG
(5-(4-((diethylamino)methyl)phenethyl)-4-oxo-N-(3-(...)
Show SMILES CCN(CC)Cc1ccc(CCN2CCn3nc(cc3C2=O)C(=O)Nc2cccc(c2)C(F)(F)F)cc1
Show InChI InChI=1S/C27H30F3N5O2/c1-3-33(4-2)18-20-10-8-19(9-11-20)12-13-34-14-15-35-24(26(34)37)17-23(32-35)25(36)31-22-7-5-6-21(16-22)27(28,29)30/h5-11,16-17H,3-4,12-15,18H2,1-2H3,(H,31,36)
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497n/an/an/an/an/an/an/an/a



Procter and Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Functional antagonism of MCH-R1 expressed in HEK293 cells


Bioorg Med Chem Lett 17: 657-61 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.096
BindingDB Entry DOI: 10.7270/Q2QR4WS9
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(Homo sapiens (Human))
BDBM50200747
PNG
(CHEMBL217351 | N-(4-fluorophenyl)-1-oxo-2-(4-(pipe...)
Show SMILES Fc1ccc(NC(=O)c2cc3C(=O)N(CCc4ccc(CN5CCCCC5)cc4)CCn3c2)cc1
Show InChI InChI=1S/C28H31FN4O2/c29-24-8-10-25(11-9-24)30-27(34)23-18-26-28(35)32(16-17-33(26)20-23)15-12-21-4-6-22(7-5-21)19-31-13-2-1-3-14-31/h4-11,18,20H,1-3,12-17,19H2,(H,30,34)
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625n/an/an/an/an/an/an/an/a



Procter and Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Functional antagonism of MCH-R1 expressed in HEK293 cells


Bioorg Med Chem Lett 17: 657-61 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.096
BindingDB Entry DOI: 10.7270/Q2QR4WS9
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50200740
PNG
(7-(4-fluorobenzyl)-2-(4-(piperidin-1-ylmethyl)phen...)
Show SMILES Fc1ccc(Cc2cc3C(=O)N(CCc4ccc(CN5CCCCC5)cc4)CCn3c2)cc1
Show InChI InChI=1S/C28H32FN3O/c29-26-10-8-23(9-11-26)18-25-19-27-28(33)31(16-17-32(27)21-25)15-12-22-4-6-24(7-5-22)20-30-13-2-1-3-14-30/h4-11,19,21H,1-3,12-18,20H2
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700n/an/an/an/an/an/an/an/a



Procter and Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of binding to serotonin receptor 5HT2C


Bioorg Med Chem Lett 17: 657-61 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.096
BindingDB Entry DOI: 10.7270/Q2QR4WS9
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(Homo sapiens (Human))
BDBM50200739
PNG
(5-(4-((diethylamino)methyl)phenethyl)-4-oxo-N-(4-(...)
Show SMILES CCN(CC)Cc1ccc(CCN2CCn3nc(cc3C2=O)C(=O)Nc2ccc(cc2)C(F)(F)F)cc1
Show InChI InChI=1S/C27H30F3N5O2/c1-3-33(4-2)18-20-7-5-19(6-8-20)13-14-34-15-16-35-24(26(34)37)17-23(32-35)25(36)31-22-11-9-21(10-12-22)27(28,29)30/h5-12,17H,3-4,13-16,18H2,1-2H3,(H,31,36)
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2.48E+3n/an/an/an/an/an/an/an/a



Procter and Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Functional antagonism of MCH-R1 expressed in HEK293 cells


Bioorg Med Chem Lett 17: 657-61 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.096
BindingDB Entry DOI: 10.7270/Q2QR4WS9
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50200742
PNG
(7-(4-fluorophenethyl)-2-(4-(piperidin-1-ylmethyl)p...)
Show SMILES Fc1ccc(CCc2cc3C(=O)N(CCc4ccc(CN5CCCCC5)cc4)CCn3c2)cc1
Show InChI InChI=1S/C29H34FN3O/c30-27-12-10-23(11-13-27)6-9-26-20-28-29(34)32(18-19-33(28)22-26)17-14-24-4-7-25(8-5-24)21-31-15-2-1-3-16-31/h4-5,7-8,10-13,20,22H,1-3,6,9,14-19,21H2
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2.50E+3n/an/an/an/an/an/an/an/a



Procter and Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of binding to serotonin receptor 5HT2C


Bioorg Med Chem Lett 17: 657-61 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.096
BindingDB Entry DOI: 10.7270/Q2QR4WS9
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(Homo sapiens (Human))
BDBM50200749
PNG
(CHEMBL217140 | N-(4-fluorophenyl)-N-methyl-4-oxo-5...)
Show SMILES CN(C(=O)c1cc2C(=O)N(CCc3ccc(CN4CCCCC4)cc3)CCn2n1)c1ccc(F)cc1
Show InChI InChI=1S/C28H32FN5O2/c1-31(24-11-9-23(29)10-12-24)27(35)25-19-26-28(36)33(17-18-34(26)30-25)16-13-21-5-7-22(8-6-21)20-32-14-3-2-4-15-32/h5-12,19H,2-4,13-18,20H2,1H3
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5.29E+3n/an/an/an/an/an/an/an/a



Procter and Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Functional antagonism of MCH-R1 expressed in HEK293 cells


Bioorg Med Chem Lett 17: 657-61 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.096
BindingDB Entry DOI: 10.7270/Q2QR4WS9
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50200741
PNG
(7-(4-fluorobenzoyl)-2-(4-(piperidin-1-ylmethyl)phe...)
Show SMILES Fc1ccc(cc1)C(=O)c1cc2C(=O)N(CCc3ccc(CN4CCCCC4)cc3)CCn2c1
Show InChI InChI=1S/C28H30FN3O2/c29-25-10-8-23(9-11-25)27(33)24-18-26-28(34)31(16-17-32(26)20-24)15-12-21-4-6-22(7-5-21)19-30-13-2-1-3-14-30/h4-11,18,20H,1-3,12-17,19H2
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5.30E+3n/an/an/an/an/an/an/an/a



Procter and Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of binding to serotonin receptor 5HT2C


Bioorg Med Chem Lett 17: 657-61 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.096
BindingDB Entry DOI: 10.7270/Q2QR4WS9
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50200747
PNG
(CHEMBL217351 | N-(4-fluorophenyl)-1-oxo-2-(4-(pipe...)
Show SMILES Fc1ccc(NC(=O)c2cc3C(=O)N(CCc4ccc(CN5CCCCC5)cc4)CCn3c2)cc1
Show InChI InChI=1S/C28H31FN4O2/c29-24-8-10-25(11-9-24)30-27(34)23-18-26-28(35)32(16-17-33(26)20-23)15-12-21-4-6-22(7-5-21)19-31-13-2-1-3-14-31/h4-11,18,20H,1-3,12-17,19H2,(H,30,34)
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>1.00E+5n/an/an/an/an/an/an/an/a



Procter and Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of binding to serotonin receptor 5HT2C


Bioorg Med Chem Lett 17: 657-61 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.096
BindingDB Entry DOI: 10.7270/Q2QR4WS9
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50200746
PNG
(CHEMBL385340 | N-methyl-4-oxo-N-phenyl-5-(4-(piper...)
Show SMILES CN(C(=O)c1cc2C(=O)N(CCc3ccc(CN4CCCCC4)cc3)CCn2n1)c1ccccc1
Show InChI InChI=1S/C28H33N5O2/c1-30(24-8-4-2-5-9-24)27(34)25-20-26-28(35)32(18-19-33(26)29-25)17-14-22-10-12-23(13-11-22)21-31-15-6-3-7-16-31/h2,4-5,8-13,20H,3,6-7,14-19,21H2,1H3
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>1.00E+5n/an/an/an/an/an/an/an/a



Procter and Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of binding to serotonin receptor 5HT2C


Bioorg Med Chem Lett 17: 657-61 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.096
BindingDB Entry DOI: 10.7270/Q2QR4WS9
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50200749
PNG
(CHEMBL217140 | N-(4-fluorophenyl)-N-methyl-4-oxo-5...)
Show SMILES CN(C(=O)c1cc2C(=O)N(CCc3ccc(CN4CCCCC4)cc3)CCn2n1)c1ccc(F)cc1
Show InChI InChI=1S/C28H32FN5O2/c1-31(24-11-9-23(29)10-12-24)27(35)25-19-26-28(36)33(17-18-34(26)30-25)16-13-21-5-7-22(8-6-21)20-32-14-3-2-4-15-32/h5-12,19H,2-4,13-18,20H2,1H3
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>1.00E+5n/an/an/an/an/an/an/an/a



Procter and Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of binding to serotonin receptor 5HT2C


Bioorg Med Chem Lett 17: 657-61 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.096
BindingDB Entry DOI: 10.7270/Q2QR4WS9
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50200738
PNG
(5-(4-((diethylamino)methyl)phenethyl)-N-(4-fluorop...)
Show SMILES CCN(CC)Cc1ccc(CCN2CCn3nc(cc3C2=O)C(=O)Nc2ccc(F)cc2)cc1
Show InChI InChI=1S/C26H30FN5O2/c1-3-30(4-2)18-20-7-5-19(6-8-20)13-14-31-15-16-32-24(26(31)34)17-23(29-32)25(33)28-22-11-9-21(27)10-12-22/h5-12,17H,3-4,13-16,18H2,1-2H3,(H,28,33)
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>1.00E+5n/an/an/an/an/an/an/an/a



Procter and Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of binding to serotonin receptor 5HT2C


Bioorg Med Chem Lett 17: 657-61 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.096
BindingDB Entry DOI: 10.7270/Q2QR4WS9
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50200744
PNG
(CHEMBL408198 | N-(3-fluorophenyl)-4-oxo-5-(4-(pipe...)
Show SMILES Fc1cccc(NC(=O)c2cc3C(=O)N(CCc4ccc(CN5CCCCC5)cc4)CCn3n2)c1
Show InChI InChI=1S/C27H30FN5O2/c28-22-5-4-6-23(17-22)29-26(34)24-18-25-27(35)32(15-16-33(25)30-24)14-11-20-7-9-21(10-8-20)19-31-12-2-1-3-13-31/h4-10,17-18H,1-3,11-16,19H2,(H,29,34)
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>1.00E+5n/an/an/an/an/an/an/an/a



Procter and Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of binding to serotonin receptor 5HT2C


Bioorg Med Chem Lett 17: 657-61 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.096
BindingDB Entry DOI: 10.7270/Q2QR4WS9
More data for this
Ligand-Target Pair