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Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with Target = '5-hydroxytryptamine receptor 2C' and Ligand = 'BDBM85098'   
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 2C


(Homo sapiens (Human))
BDBM85098
PNG
(N-[5-[5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-y...)
Show SMILES COc1cc(OC)c(cc1N[S](=O)(=O)c1ccc(cc1)C(F)(F)F)C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O
Show InChI InChI=1S/C27H31F3N4O7S/c1-40-22-16-23(41-2)20(33-42(38,39)18-8-6-17(7-9-18)27(28,29)30)15-19(22)21(35)5-3-4-12-34-13-10-26(11-14-34)24(36)31-25(37)32-26/h6-9,15-16,33H,3-5,10-14H2,1-2H3,(H2,31,32,36,37)
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0.600n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from human 5-HT2C receptor expressed in HEK-293 cells


Eur J Med Chem 92: 221-35 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.045
BindingDB Entry DOI: 10.7270/Q2Q241XV
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM85098
PNG
(N-[5-[5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-y...)
Show SMILES COc1cc(OC)c(cc1N[S](=O)(=O)c1ccc(cc1)C(F)(F)F)C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O
Show InChI InChI=1S/C27H31F3N4O7S/c1-40-22-16-23(41-2)20(33-42(38,39)18-8-6-17(7-9-18)27(28,29)30)15-19(22)21(35)5-3-4-12-34-13-10-26(11-14-34)24(36)31-25(37)32-26/h6-9,15-16,33H,3-5,10-14H2,1-2H3,(H2,31,32,36,37)
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0.600n/an/an/an/an/an/an/an/a



Adamed Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in HEK293 cells


J Med Chem 57: 4543-57 (2014)


Article DOI: 10.1021/jm401895u
BindingDB Entry DOI: 10.7270/Q2N29ZHX
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM85098
PNG
(N-[5-[5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-y...)
Show SMILES COc1cc(OC)c(cc1N[S](=O)(=O)c1ccc(cc1)C(F)(F)F)C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O
Show InChI InChI=1S/C27H31F3N4O7S/c1-40-22-16-23(41-2)20(33-42(38,39)18-8-6-17(7-9-18)27(28,29)30)15-19(22)21(35)5-3-4-12-34-13-10-26(11-14-34)24(36)31-25(37)32-26/h6-9,15-16,33H,3-5,10-14H2,1-2H3,(H2,31,32,36,37)
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1.48n/an/an/an/an/an/an/an/a



Institut de Recherches Servier

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 365: 242-52 (2002)


Article DOI: 10.1007/s00210-001-0505-y
BindingDB Entry DOI: 10.7270/Q2W37TWZ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM85098
PNG
(N-[5-[5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-y...)
Show SMILES COc1cc(OC)c(cc1N[S](=O)(=O)c1ccc(cc1)C(F)(F)F)C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O
Show InChI InChI=1S/C27H31F3N4O7S/c1-40-22-16-23(41-2)20(33-42(38,39)18-8-6-17(7-9-18)27(28,29)30)15-19(22)21(35)5-3-4-12-34-13-10-26(11-14-34)24(36)31-25(37)32-26/h6-9,15-16,33H,3-5,10-14H2,1-2H3,(H2,31,32,36,37)
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2n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]mesulergine from human cloned 5-hydroxytryptamine 2C receptor expressed in CHO-K1 cells


Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM85098
PNG
(N-[5-[5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-y...)
Show SMILES COc1cc(OC)c(cc1N[S](=O)(=O)c1ccc(cc1)C(F)(F)F)C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O
Show InChI InChI=1S/C27H31F3N4O7S/c1-40-22-16-23(41-2)20(33-42(38,39)18-8-6-17(7-9-18)27(28,29)30)15-19(22)21(35)5-3-4-12-34-13-10-26(11-14-34)24(36)31-25(37)32-26/h6-9,15-16,33H,3-5,10-14H2,1-2H3,(H2,31,32,36,37)
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3.80n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by PDSP Ki Database




Neuropharmacology 36: 621-9 (1997)


BindingDB Entry DOI: 10.7270/Q2NV9GSN
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM85098
PNG
(N-[5-[5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-y...)
Show SMILES COc1cc(OC)c(cc1N[S](=O)(=O)c1ccc(cc1)C(F)(F)F)C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O
Show InChI InChI=1S/C27H31F3N4O7S/c1-40-22-16-23(41-2)20(33-42(38,39)18-8-6-17(7-9-18)27(28,29)30)15-19(22)21(35)5-3-4-12-34-13-10-26(11-14-34)24(36)31-25(37)32-26/h6-9,15-16,33H,3-5,10-14H2,1-2H3,(H2,31,32,36,37)
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5.01n/an/an/an/an/an/an/an/a



Vernalis Research

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 370: 114-23 (2004)


Article DOI: 10.1007/s00210-004-0951-4
BindingDB Entry DOI: 10.7270/Q2M32TBD
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM85098
PNG
(N-[5-[5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-y...)
Show SMILES COc1cc(OC)c(cc1N[S](=O)(=O)c1ccc(cc1)C(F)(F)F)C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O
Show InChI InChI=1S/C27H31F3N4O7S/c1-40-22-16-23(41-2)20(33-42(38,39)18-8-6-17(7-9-18)27(28,29)30)15-19(22)21(35)5-3-4-12-34-13-10-26(11-14-34)24(36)31-25(37)32-26/h6-9,15-16,33H,3-5,10-14H2,1-2H3,(H2,31,32,36,37)
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7.41n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by PDSP Ki Database




Neuropharmacology 36: 621-9 (1997)


BindingDB Entry DOI: 10.7270/Q2NV9GSN
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM85098
PNG
(N-[5-[5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-y...)
Show SMILES COc1cc(OC)c(cc1N[S](=O)(=O)c1ccc(cc1)C(F)(F)F)C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O
Show InChI InChI=1S/C27H31F3N4O7S/c1-40-22-16-23(41-2)20(33-42(38,39)18-8-6-17(7-9-18)27(28,29)30)15-19(22)21(35)5-3-4-12-34-13-10-26(11-14-34)24(36)31-25(37)32-26/h6-9,15-16,33H,3-5,10-14H2,1-2H3,(H2,31,32,36,37)
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n/an/a 1.5n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in HEK293 cells measured after 120 mins by scintillation counting met...


Bioorg Med Chem 25: 471-482 (2017)


Article DOI: 10.1016/j.bmc.2016.11.014
BindingDB Entry DOI: 10.7270/Q2CF9S3S
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM85098
PNG
(N-[5-[5-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-8-y...)
Show SMILES COc1cc(OC)c(cc1N[S](=O)(=O)c1ccc(cc1)C(F)(F)F)C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O
Show InChI InChI=1S/C27H31F3N4O7S/c1-40-22-16-23(41-2)20(33-42(38,39)18-8-6-17(7-9-18)27(28,29)30)15-19(22)21(35)5-3-4-12-34-13-10-26(11-14-34)24(36)31-25(37)32-26/h6-9,15-16,33H,3-5,10-14H2,1-2H3,(H2,31,32,36,37)
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n/an/a 1.5n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]mesuleregine from human recombinant 5-HT2C receptor expressed in HEK293 cells


Bioorg Med Chem 24: 1793-810 (2016)


Article DOI: 10.1016/j.bmc.2016.03.006
BindingDB Entry DOI: 10.7270/Q2J67JS7
More data for this
Ligand-Target Pair