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PubMed code 23775075

Compile data set for download or QSAR
Found 6 hits of Enzyme Inhibition Constant Data   
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
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM209923
PNG
(5'-Guanidinonaltrindole (5'-GNTI))
Show SMILES NC(N)=Nc1ccc2[nH]c3[C@@H]4Oc5c6c(C[C@@H]7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |wU:25.29,wD:10.10,16.16,24.26,THB:26:25:17.23.22:13.15.14,27:25:17.23.22:13.15.14,(18.41,-5.11,;16.87,-5.02,;16.03,-6.31,;16.18,-3.65,;14.64,-3.56,;13.77,-4.87,;12.21,-4.77,;11.53,-3.36,;10.08,-2.96,;10,-1.45,;8.78,-.56,;7.25,-.59,;6.63,.81,;8.01,1.64,;8.01,3.18,;9.35,3.95,;10.68,3.18,;10.03,3.16,;10.35,4.67,;9.2,5.7,;8.73,7.16,;7.7,6.02,;8.9,2.66,;9.03,1.44,;9.35,.87,;10.68,1.64,;12.2,1.9,;11.74,.56,;11.42,-.92,;12.36,-2.1,;13.92,-2.17,;6.63,4,;5.24,3.21,;5.24,1.6,;3.91,.83,)|
Show InChI InChI=1S/C27H29N5O3/c28-25(29)30-15-4-5-18-16(10-15)17-11-27(34)20-9-14-3-6-19(33)23-21(14)26(27,24(35-23)22(17)31-18)7-8-32(20)12-13-1-2-13/h3-6,10,13,20,24,31,33-34H,1-2,7-9,11-12H2,(H4,28,29,30)/t20-,24-,26-,27+/m0/s1
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UniChem
Article
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n/an/a 0.0700n/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
For antagonist experiments, protein was preincubated with test compounds for 15 min prior to the addition of 100 nM U69,593 and [35S]GTPγS. Reac...


J Biol Chem 288: 22387-98 (2013)


Article DOI: 10.1074/jbc.M113.476234
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM209922
PNG
(6'-Guanidinonaltrindole (6'-GNTI))
Show SMILES NC(N)=Nc1ccc2c3C[C@@]4(O)[C@@H]5Cc6ccc(O)c7O[C@@H](c3[nH]c2c1)[C@]4(CCN5CC1CC1)c67 |wU:10.10,wD:21.20,12.33,26.39,TLB:11:10:29.27.28:34.13.14,9:10:29.27.28:34.13.14,(16.68,-7.05,;16,-5.67,;16.85,-4.39,;14.46,-5.57,;13.77,-4.19,;14.64,-2.88,;13.92,-1.49,;12.36,-1.42,;11.42,-.24,;11.74,1.24,;10.68,2.32,;12.2,2.58,;10.68,3.86,;9.35,4.63,;8.01,3.86,;6.63,4.68,;5.24,3.89,;5.24,2.28,;3.91,1.51,;6.63,1.49,;7.25,.09,;8.78,.12,;10,-.77,;10.08,-2.28,;11.53,-2.68,;12.21,-4.09,;9.35,1.55,;9.03,2.12,;8.9,3.34,;10.03,3.84,;10.35,5.35,;9.2,6.38,;8.73,7.84,;7.7,6.7,;8.01,2.32,)|
Show InChI InChI=1S/C27H29N5O3/c28-25(29)30-15-4-5-16-17-11-27(34)20-9-14-3-6-19(33)23-21(14)26(27,7-8-32(20)12-13-1-2-13)24(35-23)22(17)31-18(16)10-15/h3-6,10,13,20,24,31,33-34H,1-2,7-9,11-12H2,(H4,28,29,30)/t20-,24-,26-,27+/m0/s1
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n/an/a 0.440n/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
For antagonist experiments, protein was preincubated with test compounds for 15 min prior to the addition of 100 nM U69,593 and [35S]GTPγS. Reac...


J Biol Chem 288: 22387-98 (2013)


Article DOI: 10.1074/jbc.M113.476234
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM209921
PNG
(Norbinaltorphimine (nor-BNI))
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2[C@@H]4Oc6c7c(C[C@@H]8N(CC9CC9)CC[C@@]47[C@@]8(O)Cc2c1C[C@@]35O)ccc6O |TLB:42:43:7.13.12:18.5.4,44:43:7.13.12:18.5.4,THB:39:37:29.35.34:25.27.26,38:37:29.35.34:25.27.26|
Show InChI InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27-,28+,35-,36-,37-,38-,39+,40+/m0/s1
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n/an/a 0.460n/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
For antagonist experiments, protein was preincubated with test compounds for 15 min prior to the addition of 100 nM U69,593 and [35S]GTPγS. Reac...


J Biol Chem 288: 22387-98 (2013)


Article DOI: 10.1074/jbc.M113.476234
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM209923
PNG
(5'-Guanidinonaltrindole (5'-GNTI))
Show SMILES NC(N)=Nc1ccc2[nH]c3[C@@H]4Oc5c6c(C[C@@H]7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |wU:25.29,wD:10.10,16.16,24.26,THB:26:25:17.23.22:13.15.14,27:25:17.23.22:13.15.14,(18.41,-5.11,;16.87,-5.02,;16.03,-6.31,;16.18,-3.65,;14.64,-3.56,;13.77,-4.87,;12.21,-4.77,;11.53,-3.36,;10.08,-2.96,;10,-1.45,;8.78,-.56,;7.25,-.59,;6.63,.81,;8.01,1.64,;8.01,3.18,;9.35,3.95,;10.68,3.18,;10.03,3.16,;10.35,4.67,;9.2,5.7,;8.73,7.16,;7.7,6.02,;8.9,2.66,;9.03,1.44,;9.35,.87,;10.68,1.64,;12.2,1.9,;11.74,.56,;11.42,-.92,;12.36,-2.1,;13.92,-2.17,;6.63,4,;5.24,3.21,;5.24,1.6,;3.91,.83,)|
Show InChI InChI=1S/C27H29N5O3/c28-25(29)30-15-4-5-18-16(10-15)17-11-27(34)20-9-14-3-6-19(33)23-21(14)26(27,24(35-23)22(17)31-18)7-8-32(20)12-13-1-2-13/h3-6,10,13,20,24,31,33-34H,1-2,7-9,11-12H2,(H4,28,29,30)/t20-,24-,26-,27+/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
β-Arrestin2 translocation was also studied using the PathHunter® β-arrestin assay in CHO-K1 cells expressing the KOR (DiscoveRx, Fremont, C...


J Biol Chem 288: 22387-98 (2013)


Article DOI: 10.1074/jbc.M113.476234
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM209921
PNG
(Norbinaltorphimine (nor-BNI))
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2[C@@H]4Oc6c7c(C[C@@H]8N(CC9CC9)CC[C@@]47[C@@]8(O)Cc2c1C[C@@]35O)ccc6O |TLB:42:43:7.13.12:18.5.4,44:43:7.13.12:18.5.4,THB:39:37:29.35.34:25.27.26,38:37:29.35.34:25.27.26|
Show InChI InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27-,28+,35-,36-,37-,38-,39+,40+/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
β-Arrestin2 translocation was also studied using the PathHunter® β-arrestin assay in CHO-K1 cells expressing the KOR (DiscoveRx, Fremont, C...


J Biol Chem 288: 22387-98 (2013)


Article DOI: 10.1074/jbc.M113.476234
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM209922
PNG
(6'-Guanidinonaltrindole (6'-GNTI))
Show SMILES NC(N)=Nc1ccc2c3C[C@@]4(O)[C@@H]5Cc6ccc(O)c7O[C@@H](c3[nH]c2c1)[C@]4(CCN5CC1CC1)c67 |wU:10.10,wD:21.20,12.33,26.39,TLB:11:10:29.27.28:34.13.14,9:10:29.27.28:34.13.14,(16.68,-7.05,;16,-5.67,;16.85,-4.39,;14.46,-5.57,;13.77,-4.19,;14.64,-2.88,;13.92,-1.49,;12.36,-1.42,;11.42,-.24,;11.74,1.24,;10.68,2.32,;12.2,2.58,;10.68,3.86,;9.35,4.63,;8.01,3.86,;6.63,4.68,;5.24,3.89,;5.24,2.28,;3.91,1.51,;6.63,1.49,;7.25,.09,;8.78,.12,;10,-.77,;10.08,-2.28,;11.53,-2.68,;12.21,-4.09,;9.35,1.55,;9.03,2.12,;8.9,3.34,;10.03,3.84,;10.35,5.35,;9.2,6.38,;8.73,7.84,;7.7,6.7,;8.01,2.32,)|
Show InChI InChI=1S/C27H29N5O3/c28-25(29)30-15-4-5-16-17-11-27(34)20-9-14-3-6-19(33)23-21(14)26(27,7-8-32(20)12-13-1-2-13)24(35-23)22(17)31-18(16)10-15/h3-6,10,13,20,24,31,33-34H,1-2,7-9,11-12H2,(H4,28,29,30)/t20-,24-,26-,27+/m0/s1
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n/an/a 10.1n/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
β-Arrestin2 translocation was also studied using the PathHunter® β-arrestin assay in CHO-K1 cells expressing the KOR (DiscoveRx, Fremont, C...


J Biol Chem 288: 22387-98 (2013)


Article DOI: 10.1074/jbc.M113.476234
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%