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BDBM50354076 CHEMBL1836103

SMILES: COc1ccc(C)cc1S(=O)(=O)NC[C@H]1CC[C@@H](CC1)Nc1nc-2c(CCSc3ccccc-23)s1

InChI Key: InChIKey=CRSQFPFAGXKMCD-WGSAOQKQSA-N

Data: 1 KI  4 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 5 hits for monomerid = 50354076   
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
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50354076
PNG
(CHEMBL1836103)
Show SMILES COc1ccc(C)cc1S(=O)(=O)NC[C@H]1CC[C@@H](CC1)Nc1nc-2c(CCSc3ccccc-23)s1 |r,wU:14.14,wD:17.21,(38.95,-3.6,;37.61,-2.84,;36.28,-3.62,;36.3,-5.16,;34.96,-5.95,;33.62,-5.18,;32.29,-5.96,;33.61,-3.64,;34.95,-2.87,;34.94,-1.33,;36.48,-1.32,;35.7,.01,;33.6,-.57,;33.59,.98,;32.25,1.74,;30.92,.96,;29.58,1.72,;29.58,3.26,;30.9,4.05,;32.24,3.28,;28.23,4.02,;26.91,3.24,;25.54,3.83,;24.55,2.71,;25.3,1.43,;24.71,-.06,;23.22,-.47,;21.99,.44,;21.93,2.03,;20.53,2.52,;20.26,3.98,;21.39,4.95,;22.79,4.45,;23.06,3,;26.76,1.75,)|
Show InChI InChI=1S/C26H31N3O3S3/c1-17-7-12-21(32-2)24(15-17)35(30,31)27-16-18-8-10-19(11-9-18)28-26-29-25-20-5-3-4-6-22(20)33-14-13-23(25)34-26/h3-7,12,15,18-19,27H,8-11,13-14,16H2,1-2H3,(H,28,29)/t18-,19-
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Article
PubMed
4.90n/an/an/an/an/an/an/an/a



Lundbeck Research USA, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human NPY5 receptor assessed as calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 21: 5436-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.124
BindingDB Entry DOI: 10.7270/Q2RN387K
More data for this
Ligand-Target Pair
PPYR1


(Homo sapiens (Human))
BDBM50354076
PNG
(CHEMBL1836103)
Show SMILES COc1ccc(C)cc1S(=O)(=O)NC[C@H]1CC[C@@H](CC1)Nc1nc-2c(CCSc3ccccc-23)s1 |r,wU:14.14,wD:17.21,(38.95,-3.6,;37.61,-2.84,;36.28,-3.62,;36.3,-5.16,;34.96,-5.95,;33.62,-5.18,;32.29,-5.96,;33.61,-3.64,;34.95,-2.87,;34.94,-1.33,;36.48,-1.32,;35.7,.01,;33.6,-.57,;33.59,.98,;32.25,1.74,;30.92,.96,;29.58,1.72,;29.58,3.26,;30.9,4.05,;32.24,3.28,;28.23,4.02,;26.91,3.24,;25.54,3.83,;24.55,2.71,;25.3,1.43,;24.71,-.06,;23.22,-.47,;21.99,.44,;21.93,2.03,;20.53,2.52,;20.26,3.98,;21.39,4.95,;22.79,4.45,;23.06,3,;26.76,1.75,)|
Show InChI InChI=1S/C26H31N3O3S3/c1-17-7-12-21(32-2)24(15-17)35(30,31)27-16-18-8-10-19(11-9-18)28-26-29-25-20-5-3-4-6-22(20)33-14-13-23(25)34-26/h3-7,12,15,18-19,27H,8-11,13-14,16H2,1-2H3,(H,28,29)/t18-,19-
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n/an/a>1.00E+3n/an/an/an/an/an/a



Lundbeck Research USA, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human NPY4 receptor assessed as calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 21: 5436-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.124
BindingDB Entry DOI: 10.7270/Q2RN387K
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50354076
PNG
(CHEMBL1836103)
Show SMILES COc1ccc(C)cc1S(=O)(=O)NC[C@H]1CC[C@@H](CC1)Nc1nc-2c(CCSc3ccccc-23)s1 |r,wU:14.14,wD:17.21,(38.95,-3.6,;37.61,-2.84,;36.28,-3.62,;36.3,-5.16,;34.96,-5.95,;33.62,-5.18,;32.29,-5.96,;33.61,-3.64,;34.95,-2.87,;34.94,-1.33,;36.48,-1.32,;35.7,.01,;33.6,-.57,;33.59,.98,;32.25,1.74,;30.92,.96,;29.58,1.72,;29.58,3.26,;30.9,4.05,;32.24,3.28,;28.23,4.02,;26.91,3.24,;25.54,3.83,;24.55,2.71,;25.3,1.43,;24.71,-.06,;23.22,-.47,;21.99,.44,;21.93,2.03,;20.53,2.52,;20.26,3.98,;21.39,4.95,;22.79,4.45,;23.06,3,;26.76,1.75,)|
Show InChI InChI=1S/C26H31N3O3S3/c1-17-7-12-21(32-2)24(15-17)35(30,31)27-16-18-8-10-19(11-9-18)28-26-29-25-20-5-3-4-6-22(20)33-14-13-23(25)34-26/h3-7,12,15,18-19,27H,8-11,13-14,16H2,1-2H3,(H,28,29)/t18-,19-
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PubMed
n/an/a>1.00E+3n/an/an/an/an/an/a



Lundbeck Research USA, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human NPY2 receptor assessed as calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 21: 5436-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.124
BindingDB Entry DOI: 10.7270/Q2RN387K
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50354076
PNG
(CHEMBL1836103)
Show SMILES COc1ccc(C)cc1S(=O)(=O)NC[C@H]1CC[C@@H](CC1)Nc1nc-2c(CCSc3ccccc-23)s1 |r,wU:14.14,wD:17.21,(38.95,-3.6,;37.61,-2.84,;36.28,-3.62,;36.3,-5.16,;34.96,-5.95,;33.62,-5.18,;32.29,-5.96,;33.61,-3.64,;34.95,-2.87,;34.94,-1.33,;36.48,-1.32,;35.7,.01,;33.6,-.57,;33.59,.98,;32.25,1.74,;30.92,.96,;29.58,1.72,;29.58,3.26,;30.9,4.05,;32.24,3.28,;28.23,4.02,;26.91,3.24,;25.54,3.83,;24.55,2.71,;25.3,1.43,;24.71,-.06,;23.22,-.47,;21.99,.44,;21.93,2.03,;20.53,2.52,;20.26,3.98,;21.39,4.95,;22.79,4.45,;23.06,3,;26.76,1.75,)|
Show InChI InChI=1S/C26H31N3O3S3/c1-17-7-12-21(32-2)24(15-17)35(30,31)27-16-18-8-10-19(11-9-18)28-26-29-25-20-5-3-4-6-22(20)33-14-13-23(25)34-26/h3-7,12,15,18-19,27H,8-11,13-14,16H2,1-2H3,(H,28,29)/t18-,19-
KEGG

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Article
PubMed
n/an/a 34.6n/an/an/an/an/an/a



Lundbeck Research USA, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human NPY5 receptor assessed as calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 21: 5436-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.124
BindingDB Entry DOI: 10.7270/Q2RN387K
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50354076
PNG
(CHEMBL1836103)
Show SMILES COc1ccc(C)cc1S(=O)(=O)NC[C@H]1CC[C@@H](CC1)Nc1nc-2c(CCSc3ccccc-23)s1 |r,wU:14.14,wD:17.21,(38.95,-3.6,;37.61,-2.84,;36.28,-3.62,;36.3,-5.16,;34.96,-5.95,;33.62,-5.18,;32.29,-5.96,;33.61,-3.64,;34.95,-2.87,;34.94,-1.33,;36.48,-1.32,;35.7,.01,;33.6,-.57,;33.59,.98,;32.25,1.74,;30.92,.96,;29.58,1.72,;29.58,3.26,;30.9,4.05,;32.24,3.28,;28.23,4.02,;26.91,3.24,;25.54,3.83,;24.55,2.71,;25.3,1.43,;24.71,-.06,;23.22,-.47,;21.99,.44,;21.93,2.03,;20.53,2.52,;20.26,3.98,;21.39,4.95,;22.79,4.45,;23.06,3,;26.76,1.75,)|
Show InChI InChI=1S/C26H31N3O3S3/c1-17-7-12-21(32-2)24(15-17)35(30,31)27-16-18-8-10-19(11-9-18)28-26-29-25-20-5-3-4-6-22(20)33-14-13-23(25)34-26/h3-7,12,15,18-19,27H,8-11,13-14,16H2,1-2H3,(H,28,29)/t18-,19-
PDB

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Article
PubMed
n/an/a>1.00E+3n/an/an/an/an/an/a



Lundbeck Research USA, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human NPY1 receptor assessed as calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 21: 5436-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.124
BindingDB Entry DOI: 10.7270/Q2RN387K
More data for this
Ligand-Target Pair