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Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with all data for entry = 50041665   
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
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50412939
PNG
(CHEMBL479463 | GSK-256471)
Show SMILES CN(Cc1c(nc2ccccc2c1C(=O)N[C@@H](C1CC1)c1cccc(F)c1)-c1ccccc1)S(C)(=O)=O
Show InChI InChI=1S/C29H28FN3O3S/c1-33(37(2,35)36)18-24-26(29(34)32-27(20-15-16-20)21-11-8-12-22(30)17-21)23-13-6-7-14-25(23)31-28(24)19-9-4-3-5-10-19/h3-14,17,20,27H,15-16,18H2,1-2H3,(H,32,34)/t27-/m0/s1
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1n/an/an/an/an/an/an/an/a



Neuroscience CEDD GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to NK3 receptor


Bioorg Med Chem Lett 19: 837-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.005
BindingDB Entry DOI: 10.7270/Q20K29S8
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50412940
PNG
(CHEMBL519770)
Show SMILES CC[C@H](NC(=O)c1c(CN(C)S(C)(=O)=O)c(nc2ccccc12)-c1cccc(F)c1)c1ccccc1
Show InChI InChI=1S/C28H28FN3O3S/c1-4-24(19-11-6-5-7-12-19)31-28(33)26-22-15-8-9-16-25(22)30-27(20-13-10-14-21(29)17-20)23(26)18-32(2)36(3,34)35/h5-17,24H,4,18H2,1-3H3,(H,31,33)/t24-/m0/s1
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1.26n/an/an/an/an/an/an/an/a



Neuroscience CEDD GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to NK3 receptor


Bioorg Med Chem Lett 19: 837-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.005
BindingDB Entry DOI: 10.7270/Q20K29S8
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50412941
PNG
(CHEMBL521416)
Show SMILES CC[C@H](NC(=O)c1c(CN(C)S(C)(=O)=O)c(nc2ccccc12)-c1ccccc1)c1cccc(F)c1
Show InChI InChI=1S/C28H28FN3O3S/c1-4-24(20-13-10-14-21(29)17-20)31-28(33)26-22-15-8-9-16-25(22)30-27(19-11-6-5-7-12-19)23(26)18-32(2)36(3,34)35/h5-17,24H,4,18H2,1-3H3,(H,31,33)/t24-/m0/s1
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1.26n/an/an/an/an/an/an/an/a



Neuroscience CEDD GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to NK3 receptor


Bioorg Med Chem Lett 19: 837-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.005
BindingDB Entry DOI: 10.7270/Q20K29S8
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50412942
PNG
(CHEMBL480249)
Show SMILES CN(Cc1c(nc2ccccc2c1C(=O)N[C@@H](C1CC1)c1ccccc1)-c1ccccc1)S(C)(=O)=O
Show InChI InChI=1S/C29H29N3O3S/c1-32(36(2,34)35)19-24-26(29(33)31-27(22-17-18-22)20-11-5-3-6-12-20)23-15-9-10-16-25(23)30-28(24)21-13-7-4-8-14-21/h3-16,22,27H,17-19H2,1-2H3,(H,31,33)/t27-/m1/s1
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1.58n/an/an/an/an/an/an/an/a



Neuroscience CEDD GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to NK3 receptor


Bioorg Med Chem Lett 19: 837-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.005
BindingDB Entry DOI: 10.7270/Q20K29S8
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50412943
PNG
(CHEMBL480818)
Show SMILES CC[C@H](NC(=O)c1c(N)c(nc2ccccc12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C25H23N3O/c1-2-20(17-11-5-3-6-12-17)28-25(29)22-19-15-9-10-16-21(19)27-24(23(22)26)18-13-7-4-8-14-18/h3-16,20H,2,26H2,1H3,(H,28,29)/t20-/m0/s1
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2n/an/an/an/an/an/an/an/a



Neuroscience CEDD GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to NK3 receptor


Bioorg Med Chem Lett 19: 837-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.005
BindingDB Entry DOI: 10.7270/Q20K29S8
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50412944
PNG
(CHEMBL479652)
Show SMILES Nc1c(nc2ccccc2c1C(=O)N[C@@H](C1CC1)c1cccc(F)c1)-c1ccccc1
Show InChI InChI=1S/C26H22FN3O/c27-19-10-6-9-18(15-19)24(17-13-14-17)30-26(31)22-20-11-4-5-12-21(20)29-25(23(22)28)16-7-2-1-3-8-16/h1-12,15,17,24H,13-14,28H2,(H,30,31)/t24-/m0/s1
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3.16n/an/an/an/an/an/an/an/a



Neuroscience CEDD GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to NK3 receptor


Bioorg Med Chem Lett 19: 837-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.005
BindingDB Entry DOI: 10.7270/Q20K29S8
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50412945
PNG
(CHEMBL516441)
Show SMILES CC[C@H](NC(=O)c1c(N)c(nc2ccccc12)-c1cccc(F)c1)c1ccccc1
Show InChI InChI=1S/C25H22FN3O/c1-2-20(16-9-4-3-5-10-16)29-25(30)22-19-13-6-7-14-21(19)28-24(23(22)27)17-11-8-12-18(26)15-17/h3-15,20H,2,27H2,1H3,(H,29,30)/t20-/m0/s1
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3.98n/an/an/an/an/an/an/an/a



Neuroscience CEDD GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to NK3 receptor


Bioorg Med Chem Lett 19: 837-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.005
BindingDB Entry DOI: 10.7270/Q20K29S8
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50412946
PNG
(CHEMBL517691)
Show SMILES Nc1c(nc2ccccc2c1C(=O)N[C@@H](C1CC1)c1ccccc1F)-c1ccccc1
Show InChI InChI=1S/C26H22FN3O/c27-20-12-6-4-10-18(20)24(17-14-15-17)30-26(31)22-19-11-5-7-13-21(19)29-25(23(22)28)16-8-2-1-3-9-16/h1-13,17,24H,14-15,28H2,(H,30,31)/t24-/m0/s1
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5.01n/an/an/an/an/an/an/an/a



Neuroscience CEDD GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to NK3 receptor


Bioorg Med Chem Lett 19: 837-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.005
BindingDB Entry DOI: 10.7270/Q20K29S8
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50412947
PNG
(5-(3-METHYL-1-TRIAZENO)IMIDAZOLE-4-CARBOXAMIDE)
Show SMILES Nc1c(nc2ccccc2c1C(=O)N[C@@H](C1CC1)c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C26H23N3O/c27-23-22(26(30)29-24(19-15-16-19)17-9-3-1-4-10-17)20-13-7-8-14-21(20)28-25(23)18-11-5-2-6-12-18/h1-14,19,24H,15-16,27H2,(H,29,30)/t24-/m1/s1
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5.01n/an/an/an/an/an/an/an/a



Neuroscience CEDD GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to NK3 receptor


Bioorg Med Chem Lett 19: 837-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.005
BindingDB Entry DOI: 10.7270/Q20K29S8
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50412948
PNG
(CHEMBL480248)
Show SMILES CN(Cc1c(nc2ccccc2c1C(=O)N[C@@H](C1CC1)c1cccc(F)c1)-c1cccc(F)c1)S(C)(=O)=O
Show InChI InChI=1S/C29H27F2N3O3S/c1-34(38(2,36)37)17-24-26(29(35)33-27(18-13-14-18)19-7-5-9-21(30)15-19)23-11-3-4-12-25(23)32-28(24)20-8-6-10-22(31)16-20/h3-12,15-16,18,27H,13-14,17H2,1-2H3,(H,33,35)/t27-/m0/s1
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6.31n/an/an/an/an/an/an/an/a



Neuroscience CEDD GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to NK3 receptor


Bioorg Med Chem Lett 19: 837-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.005
BindingDB Entry DOI: 10.7270/Q20K29S8
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50412949
PNG
(CHEMBL519790)
Show SMILES Nc1c(nc2ccccc2c1C(=O)N[C@@H](C1CC1)c1cccc(F)c1)-c1cccc(F)c1
Show InChI InChI=1S/C26H21F2N3O/c27-18-7-3-5-16(13-18)24(15-11-12-15)31-26(32)22-20-9-1-2-10-21(20)30-25(23(22)29)17-6-4-8-19(28)14-17/h1-10,13-15,24H,11-12,29H2,(H,31,32)/t24-/m0/s1
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6.31n/an/an/an/an/an/an/an/a



Neuroscience CEDD GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to NK3 receptor


Bioorg Med Chem Lett 19: 837-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.005
BindingDB Entry DOI: 10.7270/Q20K29S8
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50412950
PNG
(CHEMBL479450)
Show SMILES CC[C@H](NC(=O)c1c(N)c(nc2ccccc12)-c1ccc(F)cc1)c1ccccc1
Show InChI InChI=1S/C25H22FN3O/c1-2-20(16-8-4-3-5-9-16)29-25(30)22-19-10-6-7-11-21(19)28-24(23(22)27)17-12-14-18(26)15-13-17/h3-15,20H,2,27H2,1H3,(H,29,30)/t20-/m0/s1
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7.94n/an/an/an/an/an/an/an/a



Neuroscience CEDD GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to NK3 receptor


Bioorg Med Chem Lett 19: 837-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.005
BindingDB Entry DOI: 10.7270/Q20K29S8
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50051295
PNG
((S)-3-methyl-2-phenyl-N-(1-phenylpropyl)quinoline-...)
Show SMILES CC[C@H](NC(=O)c1c(C)c(nc2ccccc12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C26H24N2O/c1-3-22(19-12-6-4-7-13-19)28-26(29)24-18(2)25(20-14-8-5-9-15-20)27-23-17-11-10-16-21(23)24/h4-17,22H,3H2,1-2H3,(H,28,29)/t22-/m0/s1
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7.94n/an/an/an/an/an/an/an/a



Neuroscience CEDD GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to NK3 receptor


Bioorg Med Chem Lett 19: 837-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.005
BindingDB Entry DOI: 10.7270/Q20K29S8
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50412952
PNG
(CHEMBL480628 | GSK-172981)
Show SMILES Nc1c(nc2ccccc2c1C(=O)N[C@@H](C1CC1)c1ccccc1)-c1cccc(F)c1
Show InChI InChI=1S/C26H22FN3O/c27-19-10-6-9-18(15-19)25-23(28)22(20-11-4-5-12-21(20)29-25)26(31)30-24(17-13-14-17)16-7-2-1-3-8-16/h1-12,15,17,24H,13-14,28H2,(H,30,31)/t24-/m1/s1
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10n/an/an/an/an/an/an/an/a



Neuroscience CEDD GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to NK3 receptor


Bioorg Med Chem Lett 19: 837-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.005
BindingDB Entry DOI: 10.7270/Q20K29S8
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50412951
PNG
(CHEMBL482006)
Show SMILES Cc1c(nc2ccccc2c1C(=O)N[C@@H](C1CC1)c1ccccc1)-c1cccc(F)c1
Show InChI InChI=1S/C27H23FN2O/c1-17-24(27(31)30-26(19-14-15-19)18-8-3-2-4-9-18)22-12-5-6-13-23(22)29-25(17)20-10-7-11-21(28)16-20/h2-13,16,19,26H,14-15H2,1H3,(H,30,31)/t26-/m1/s1
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10n/an/an/an/an/an/an/an/a



Neuroscience CEDD GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to NK3 receptor


Bioorg Med Chem Lett 19: 837-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.005
BindingDB Entry DOI: 10.7270/Q20K29S8
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50412953
PNG
(CHEMBL479449)
Show SMILES CC[C@H](NC(=O)c1c(N)c(nc2ccccc12)-c1ccccc1F)c1ccccc1
Show InChI InChI=1S/C25H22FN3O/c1-2-20(16-10-4-3-5-11-16)29-25(30)22-18-13-7-9-15-21(18)28-24(23(22)27)17-12-6-8-14-19(17)26/h3-15,20H,2,27H2,1H3,(H,29,30)/t20-/m0/s1
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15.8n/an/an/an/an/an/an/an/a



Neuroscience CEDD GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to NK3 receptor


Bioorg Med Chem Lett 19: 837-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.005
BindingDB Entry DOI: 10.7270/Q20K29S8
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50412938
PNG
(CHEMBL520086)
Show SMILES Nc1c(nc2ccccc2c1C(=O)N[C@H](C1CC1)c1ccccc1)-c1cccc(F)c1
Show InChI InChI=1S/C26H22FN3O/c27-19-10-6-9-18(15-19)25-23(28)22(20-11-4-5-12-21(20)29-25)26(31)30-24(17-13-14-17)16-7-2-1-3-8-16/h1-12,15,17,24H,13-14,28H2,(H,30,31)/t24-/m0/s1
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251n/an/an/an/an/an/an/an/a



Neuroscience CEDD GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to NK3 receptor


Bioorg Med Chem Lett 19: 837-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.005
BindingDB Entry DOI: 10.7270/Q20K29S8
More data for this
Ligand-Target Pair