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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 475.6
BDBM50089038
Wt: 475.6
BDBM50354083
Wt: 510.0
BDBM178091
Wt: 326.1
BDBM178092
Wt: 312.1
BDBM178093
Wt: 326.1
BDBM178094

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 17 hits in this display   
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
NPY5R


(Chicken)
BDBM50089038
PNG
(CGP 71683 | CGP-71683A | CHEMBL17645 | N-{[(1r,4r)...)
Show SMILES Nc1nc(NC[C@H]2CC[C@H](CNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12
Show InChI InChI=1S/C26H29N5O2S/c27-25-22-9-3-4-10-23(22)30-26(31-25)28-16-18-12-14-19(15-13-18)17-29-34(32,33)24-11-5-7-20-6-1-2-8-21(20)24/h1-11,18-19,29H,12-17H2,(H3,27,28,30,31)/t18-,19-
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0.240n/an/an/an/an/an/an/an/a



Uppsala University

Curated by PDSP Ki Database




J Neurochem 81: 462-71 (2002)


BindingDB Entry DOI: 10.7270/Q2T72G1G
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50354083
PNG
(CHEMBL1836102 | N-{[(1r,4r)-4-{[(4-aminoquinazolin...)
Show SMILES Nc1nc(NC[C@H]2CC[C@H](CNS(=O)(=O)c3ccc4ccccc4c3)CC2)nc2ccccc12
Show InChI InChI=1S/C26H29N5O2S/c27-25-23-7-3-4-8-24(23)30-26(31-25)28-16-18-9-11-19(12-10-18)17-29-34(32,33)22-14-13-20-5-1-2-6-21(20)15-22/h1-8,13-15,18-19,29H,9-12,16-17H2,(H3,27,28,30,31)/t18-,19-
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1.40n/an/an/an/an/an/an/an/a



Lundbeck Research USA, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to NPY5 receptor


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
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM50354083
PNG
(CHEMBL1836102 | N-{[(1r,4r)-4-{[(4-aminoquinazolin...)
Show SMILES Nc1nc(NC[C@H]2CC[C@H](CNS(=O)(=O)c3ccc4ccccc4c3)CC2)nc2ccccc12
Show InChI InChI=1S/C26H29N5O2S/c27-25-23-7-3-4-8-24(23)30-26(31-25)28-16-18-9-11-19(12-10-18)17-29-34(32,33)22-14-13-20-5-1-2-6-21(20)15-22/h1-8,13-15,18-19,29H,9-12,16-17H2,(H3,27,28,30,31)/t18-,19-
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6.20n/an/an/an/an/an/an/an/a



Lundbeck Research USA, Inc.

Curated by ChEMBL


Assay Description
Inhibition of serotonin transporter


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
NPY1R


(Chicken)
BDBM50089038
PNG
(CGP 71683 | CGP-71683A | CHEMBL17645 | N-{[(1r,4r)...)
Show SMILES Nc1nc(NC[C@H]2CC[C@H](CNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12
Show InChI InChI=1S/C26H29N5O2S/c27-25-22-9-3-4-10-23(22)30-26(31-25)28-16-18-12-14-19(15-13-18)17-29-34(32,33)24-11-5-7-20-6-1-2-8-21(20)24/h1-11,18-19,29H,12-17H2,(H3,27,28,30,31)/t18-,19-
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>1.00E+4n/an/an/an/an/an/an/an/a



Uppsala University

Curated by PDSP Ki Database




J Neurochem 81: 462-71 (2002)


BindingDB Entry DOI: 10.7270/Q2T72G1G
More data for this
Ligand-Target Pair
NPY5R


(Rat 6B)
BDBM50089038
PNG
(CGP 71683 | CGP-71683A | CHEMBL17645 | N-{[(1r,4r)...)
Show SMILES Nc1nc(NC[C@H]2CC[C@H](CNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12
Show InChI InChI=1S/C26H29N5O2S/c27-25-22-9-3-4-10-23(22)30-26(31-25)28-16-18-12-14-19(15-13-18)17-29-34(32,33)24-11-5-7-20-6-1-2-8-21(20)24/h1-11,18-19,29H,12-17H2,(H3,27,28,30,31)/t18-,19-
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n/an/a 1.40n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Compound was tested for rat Neuropeptide Y receptor type 5


Bioorg Med Chem Lett 10: 1175-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00177-3
BindingDB Entry DOI: 10.7270/Q2KH0MJP
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50089038
PNG
(CGP 71683 | CGP-71683A | CHEMBL17645 | N-{[(1r,4r)...)
Show SMILES Nc1nc(NC[C@H]2CC[C@H](CNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12
Show InChI InChI=1S/C26H29N5O2S/c27-25-22-9-3-4-10-23(22)30-26(31-25)28-16-18-12-14-19(15-13-18)17-29-34(32,33)24-11-5-7-20-6-1-2-8-21(20)24/h1-11,18-19,29H,12-17H2,(H3,27,28,30,31)/t18-,19-
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n/an/a 2.90n/an/an/an/an/an/a



Universidad de Navarra

Curated by ChEMBL


Assay Description
Human Neuropeptide Y5 receptor binding affinity


Bioorg Med Chem Lett 14: 597-9 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.070
BindingDB Entry DOI: 10.7270/Q2513XMW
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50089038
PNG
(CGP 71683 | CGP-71683A | CHEMBL17645 | N-{[(1r,4r)...)
Show SMILES Nc1nc(NC[C@H]2CC[C@H](CNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12
Show InChI InChI=1S/C26H29N5O2S/c27-25-22-9-3-4-10-23(22)30-26(31-25)28-16-18-12-14-19(15-13-18)17-29-34(32,33)24-11-5-7-20-6-1-2-8-21(20)24/h1-11,18-19,29H,12-17H2,(H3,27,28,30,31)/t18-,19-
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n/an/a 2.90n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Compound was tested for its antagonistic activity against Neuropeptide Y receptor Y5 subtype stably expressed in LM(tk-)cells


Bioorg Med Chem Lett 10: 1175-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00177-3
BindingDB Entry DOI: 10.7270/Q2KH0MJP
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5


(Homo sapiens (Human))
BDBM50089038
PNG
(CGP 71683 | CGP-71683A | CHEMBL17645 | N-{[(1r,4r)...)
Show SMILES Nc1nc(NC[C@H]2CC[C@H](CNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12
Show InChI InChI=1S/C26H29N5O2S/c27-25-22-9-3-4-10-23(22)30-26(31-25)28-16-18-12-14-19(15-13-18)17-29-34(32,33)24-11-5-7-20-6-1-2-8-21(20)24/h1-11,18-19,29H,12-17H2,(H3,27,28,30,31)/t18-,19-
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n/an/a 2.90n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Compound was tested for human Neuropeptide Y receptor type 5


Bioorg Med Chem Lett 10: 1175-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00177-3
BindingDB Entry DOI: 10.7270/Q2KH0MJP
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(HUMAN)
BDBM50089038
PNG
(CGP 71683 | CGP-71683A | CHEMBL17645 | N-{[(1r,4r)...)
Show SMILES Nc1nc(NC[C@H]2CC[C@H](CNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12
Show InChI InChI=1S/C26H29N5O2S/c27-25-22-9-3-4-10-23(22)30-26(31-25)28-16-18-12-14-19(15-13-18)17-29-34(32,33)24-11-5-7-20-6-1-2-8-21(20)24/h1-11,18-19,29H,12-17H2,(H3,27,28,30,31)/t18-,19-
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n/an/a 1.89E+3n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Compound was tested for human Neuropeptide Y receptor type 2


Bioorg Med Chem Lett 10: 1175-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00177-3
BindingDB Entry DOI: 10.7270/Q2KH0MJP
More data for this
Ligand-Target Pair
Aquaporin-1 (AQP1)


(Homo sapiens (Human))
BDBM50089038
PNG
(CGP 71683 | CGP-71683A | CHEMBL17645 | N-{[(1r,4r)...)
Show SMILES Nc1nc(NC[C@H]2CC[C@H](CNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12
Show InChI InChI=1S/C26H29N5O2S/c27-25-22-9-3-4-10-23(22)30-26(31-25)28-16-18-12-14-19(15-13-18)17-29-34(32,33)24-11-5-7-20-6-1-2-8-21(20)24/h1-11,18-19,29H,12-17H2,(H3,27,28,30,31)/t18-,19-
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n/an/a 2.70E+3n/an/an/an/an/an/a



Novartis Institutes of Biomedical Research Institute



Assay Description
Osmotic water permeability was measured at 22-24 C bymonitoring 90 scattered light intensity at 520 nm wavelength. Measurements were made using a P...


Chem Biol Drug Des 87: 794-805 (2016)


Article DOI: 10.1111/cbdd.12713
BindingDB Entry DOI: 10.7270/Q2GQ6WHZ
More data for this
Ligand-Target Pair
Aquaporin-1 (AQP1)


(Homo sapiens (Human))
BDBM50354083
PNG
(CHEMBL1836102 | N-{[(1r,4r)-4-{[(4-aminoquinazolin...)
Show SMILES Nc1nc(NC[C@H]2CC[C@H](CNS(=O)(=O)c3ccc4ccccc4c3)CC2)nc2ccccc12
Show InChI InChI=1S/C26H29N5O2S/c27-25-23-7-3-4-8-24(23)30-26(31-25)28-16-18-9-11-19(12-10-18)17-29-34(32,33)22-14-13-20-5-1-2-6-21(20)15-22/h1-8,13-15,18-19,29H,9-12,16-17H2,(H3,27,28,30,31)/t18-,19-
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n/an/a 3.90E+3n/an/an/an/an/an/a



Novartis Institutes of Biomedical Research Institute



Assay Description
Osmotic water permeability was measured at 22-24 C bymonitoring 90 scattered light intensity at 520 nm wavelength. Measurements were made using a P...


Chem Biol Drug Des 87: 794-805 (2016)


Article DOI: 10.1111/cbdd.12713
BindingDB Entry DOI: 10.7270/Q2GQ6WHZ
More data for this
Ligand-Target Pair
PPYR1


(HUMAN)
BDBM50089038
PNG
(CGP 71683 | CGP-71683A | CHEMBL17645 | N-{[(1r,4r)...)
Show SMILES Nc1nc(NC[C@H]2CC[C@H](CNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12
Show InChI InChI=1S/C26H29N5O2S/c27-25-22-9-3-4-10-23(22)30-26(31-25)28-16-18-12-14-19(15-13-18)17-29-34(32,33)24-11-5-7-20-6-1-2-8-21(20)24/h1-11,18-19,29H,12-17H2,(H3,27,28,30,31)/t18-,19-
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n/an/a 5.74E+3n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Compound was tested for human Neuropeptide Y receptor type 4


Bioorg Med Chem Lett 10: 1175-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00177-3
BindingDB Entry DOI: 10.7270/Q2KH0MJP
More data for this
Ligand-Target Pair
Aquaporin-1 (AQP1)


(Homo sapiens (Human))
BDBM178091
PNG
(5-chloro-N-{[(1r,4r)-4-{[(4-aminoquinazolin-2-yl)a...)
Show SMILES Nc1nc(NC[C@H]2CC[C@H](CNS(=O)(=O)c3cccc4c(Cl)cccc34)CC2)nc2ccccc12
Show InChI InChI=1S/C26H28ClN5O2S/c27-22-8-3-7-20-19(22)6-4-10-24(20)35(33,34)30-16-18-13-11-17(12-14-18)15-29-26-31-23-9-2-1-5-21(23)25(28)32-26/h1-10,17-18,30H,11-16H2,(H3,28,29,31,32)/t17-,18-
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n/an/a 5.80E+3n/an/an/an/an/an/a



Novartis Institutes of Biomedical Research Institute



Assay Description
Osmotic water permeability was measured at 22-24 C bymonitoring 90 scattered light intensity at 520 nm wavelength. Measurements were made using a P...


Chem Biol Drug Des 87: 794-805 (2016)


Article DOI: 10.1111/cbdd.12713
BindingDB Entry DOI: 10.7270/Q2GQ6WHZ
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(HUMAN)
BDBM50089038
PNG
(CGP 71683 | CGP-71683A | CHEMBL17645 | N-{[(1r,4r)...)
Show SMILES Nc1nc(NC[C@H]2CC[C@H](CNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12
Show InChI InChI=1S/C26H29N5O2S/c27-25-22-9-3-4-10-23(22)30-26(31-25)28-16-18-12-14-19(15-13-18)17-29-34(32,33)24-11-5-7-20-6-1-2-8-21(20)24/h1-11,18-19,29H,12-17H2,(H3,27,28,30,31)/t18-,19-
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n/an/a 8.37E+3n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Compound was tested for human Neuropeptide Y receptor type 1


Bioorg Med Chem Lett 10: 1175-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00177-3
BindingDB Entry DOI: 10.7270/Q2KH0MJP
More data for this
Ligand-Target Pair
Aquaporin-1 (AQP1)


(Homo sapiens (Human))
BDBM178092
PNG
({[7-(2,4-dichlorophenyl)-5-fluoro-2,3-dihydro-1-be...)
Show SMILES CNCC1Cc2cc(F)cc(c2O1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C16H14Cl2FNO/c1-20-8-12-5-9-4-11(19)7-14(16(9)21-12)13-3-2-10(17)6-15(13)18/h2-4,6-7,12,20H,5,8H2,1H3
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n/an/a 9.80E+3n/an/an/an/an/an/a



Novartis Institutes of Biomedical Research Institute



Assay Description
Osmotic water permeability was measured at 22-24 C bymonitoring 90 scattered light intensity at 520 nm wavelength. Measurements were made using a P...


Chem Biol Drug Des 87: 794-805 (2016)


Article DOI: 10.1111/cbdd.12713
BindingDB Entry DOI: 10.7270/Q2GQ6WHZ
More data for this
Ligand-Target Pair
Aquaporin-1 (AQP1)


(Homo sapiens (Human))
BDBM178093
PNG
([7-(2,4-dichlorophenyl)-5-fluoro-2,3-dihydro-1-ben...)
Show SMILES NCC1Cc2cc(F)cc(c2O1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C15H12Cl2FNO/c16-9-1-2-12(14(17)5-9)13-6-10(18)3-8-4-11(7-19)20-15(8)13/h1-3,5-6,11H,4,7,19H2
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n/an/a 1.52E+4n/an/an/an/an/an/a



Novartis Institutes of Biomedical Research Institute



Assay Description
Osmotic water permeability was measured at 22-24 C bymonitoring 90 scattered light intensity at 520 nm wavelength. Measurements were made using a P...


Chem Biol Drug Des 87: 794-805 (2016)


Article DOI: 10.1111/cbdd.12713
BindingDB Entry DOI: 10.7270/Q2GQ6WHZ
More data for this
Ligand-Target Pair
Aquaporin-1 (AQP1)


(Homo sapiens (Human))
BDBM178094
PNG
({[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-be...)
Show SMILES CNCC1Cc2cc(F)cc(c2O1)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C16H14Cl2FNO/c1-20-8-11-6-9-5-10(19)7-12(16(9)21-11)15-13(17)3-2-4-14(15)18/h2-5,7,11,20H,6,8H2,1H3
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n/an/a 2.94E+4n/an/an/an/an/an/a



Novartis Institutes of Biomedical Research Institute



Assay Description
Osmotic water permeability was measured at 22-24 C bymonitoring 90 scattered light intensity at 520 nm wavelength. Measurements were made using a P...


Chem Biol Drug Des 87: 794-805 (2016)


Article DOI: 10.1111/cbdd.12713
BindingDB Entry DOI: 10.7270/Q2GQ6WHZ
More data for this
Ligand-Target Pair