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Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50036681   
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


(Rattus norvegicus (rat))
BDBM50346950
PNG
(CHEMBL485832)
Show SMILES NC(N)=Nc1ccc2[nH]c3[C@@H]4Oc5c6c(C[C@H]7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |r,wU:25.29,16.16,wD:24.26,10.10,(29.24,2.21,;28.18,1.09,;28.63,-.39,;26.68,1.44,;25.63,.32,;26.07,-1.15,;25.02,-2.26,;23.54,-1.9,;22.28,-2.76,;21.07,-1.84,;19.56,-2.11,;18.6,-3.32,;16.7,-2.72,;17.22,-1.24,;16.07,-.08,;16.57,1.37,;18.08,1.66,;17.24,3.55,;17.28,5.09,;18.63,5.82,;20.18,5.78,;19.45,7.14,;16.72,1.91,;17.37,-.05,;18.71,-.83,;19.2,.35,;19.7,1.82,;20.59,.77,;21.58,-.4,;23.11,-.44,;24.15,.67,;14.56,-.37,;14.05,-1.82,;15.05,-2.99,;14.52,-4.44,)|
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-/m1/s1
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0.0600n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Mutant factor of the compound against mu-[K303E] with Opioid receptor kappa 1 for binding affinity


J Med Chem 41: 4911-4 (1999)


Article DOI: 10.1021/jm9805182
BindingDB Entry DOI: 10.7270/Q2K9387K
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50346950
PNG
(CHEMBL485832)
Show SMILES NC(N)=Nc1ccc2[nH]c3[C@@H]4Oc5c6c(C[C@H]7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |r,wU:25.29,16.16,wD:24.26,10.10,(29.24,2.21,;28.18,1.09,;28.63,-.39,;26.68,1.44,;25.63,.32,;26.07,-1.15,;25.02,-2.26,;23.54,-1.9,;22.28,-2.76,;21.07,-1.84,;19.56,-2.11,;18.6,-3.32,;16.7,-2.72,;17.22,-1.24,;16.07,-.08,;16.57,1.37,;18.08,1.66,;17.24,3.55,;17.28,5.09,;18.63,5.82,;20.18,5.78,;19.45,7.14,;16.72,1.91,;17.37,-.05,;18.71,-.83,;19.2,.35,;19.7,1.82,;20.59,.77,;21.58,-.4,;23.11,-.44,;24.15,.67,;14.56,-.37,;14.05,-1.82,;15.05,-2.99,;14.52,-4.44,)|
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-/m1/s1
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0.0900n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Effect on binding affinity of mutational exchange of Glu297 in the Opioid receptor kappa 1 in transiently expressed rat cos-7 cells activity expresse...


J Med Chem 41: 4911-4 (1999)


Article DOI: 10.1021/jm9805182
BindingDB Entry DOI: 10.7270/Q2K9387K
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM82551
PNG
(C18130 | CAS_105618-26-6 | NOR-BNI (HCI)2 | NORBNI)
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 |r|
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-/m1/s1
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0.120n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Effect on binding affinity of mutational exchange of Glu297 in the Opioid receptor kappa 1 in transiently expressed rat cos-7 cells activity expresse...


J Med Chem 41: 4911-4 (1999)


Article DOI: 10.1021/jm9805182
BindingDB Entry DOI: 10.7270/Q2K9387K
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50068379
PNG
(5'-[N-(N'-Cyano)guanidinyl]-17-cyclopropylmethyl-6...)
Show SMILES NC(Nc1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O)=NC#N |w:34.42,TLB:11:12:24:16.22.21,30:13:24:16.22.21|
Show InChI InChI=1S/C28H28N6O3/c29-13-31-26(30)32-16-4-5-19-17(10-16)18-11-28(36)21-9-15-3-6-20(35)24-22(15)27(28,25(37-24)23(18)33-19)7-8-34(21)12-14-1-2-14/h3-6,10,14,21,25,33,35-36H,1-2,7-9,11-12H2,(H3,30,31,32)/t21?,25-,27-,28+/m0/s1
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0.270n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Effect on binding affinity of mutational exchange of Glu297 in the Opioid receptor kappa 1 in transiently expressed rat cos-7 cells activity expresse...


J Med Chem 41: 4911-4 (1999)


Article DOI: 10.1021/jm9805182
BindingDB Entry DOI: 10.7270/Q2K9387K
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50068379
PNG
(5'-[N-(N'-Cyano)guanidinyl]-17-cyclopropylmethyl-6...)
Show SMILES NC(Nc1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O)=NC#N |w:34.42,TLB:11:12:24:16.22.21,30:13:24:16.22.21|
Show InChI InChI=1S/C28H28N6O3/c29-13-31-26(30)32-16-4-5-19-17(10-16)18-11-28(36)21-9-15-3-6-20(35)24-22(15)27(28,25(37-24)23(18)33-19)7-8-34(21)12-14-1-2-14/h3-6,10,14,21,25,33,35-36H,1-2,7-9,11-12H2,(H3,30,31,32)/t21?,25-,27-,28+/m0/s1
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0.290n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Mutant factor against mu-[K303E] with Opioid receptor kappa 1 for binding affinity


J Med Chem 41: 4911-4 (1999)


Article DOI: 10.1021/jm9805182
BindingDB Entry DOI: 10.7270/Q2K9387K
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM82551
PNG
(C18130 | CAS_105618-26-6 | NOR-BNI (HCI)2 | NORBNI)
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 |r|
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-/m1/s1
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0.770n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Mutant factor against mu-[K303E] with Opioid receptor kappa 1 for binding affinity


J Med Chem 41: 4911-4 (1999)


Article DOI: 10.1021/jm9805182
BindingDB Entry DOI: 10.7270/Q2K9387K
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50068379
PNG
(5'-[N-(N'-Cyano)guanidinyl]-17-cyclopropylmethyl-6...)
Show SMILES NC(Nc1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O)=NC#N |w:34.42,TLB:11:12:24:16.22.21,30:13:24:16.22.21|
Show InChI InChI=1S/C28H28N6O3/c29-13-31-26(30)32-16-4-5-19-17(10-16)18-11-28(36)21-9-15-3-6-20(35)24-22(15)27(28,25(37-24)23(18)33-19)7-8-34(21)12-14-1-2-14/h3-6,10,14,21,25,33,35-36H,1-2,7-9,11-12H2,(H3,30,31,32)/t21?,25-,27-,28+/m0/s1
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2.5n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Mutant factor of the compound against kappa[E297K] with Opioid receptor kappa 1 for binding affinity.


J Med Chem 41: 4911-4 (1999)


Article DOI: 10.1021/jm9805182
BindingDB Entry DOI: 10.7270/Q2K9387K
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50068379
PNG
(5'-[N-(N'-Cyano)guanidinyl]-17-cyclopropylmethyl-6...)
Show SMILES NC(Nc1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O)=NC#N |w:34.42,TLB:11:12:24:16.22.21,30:13:24:16.22.21|
Show InChI InChI=1S/C28H28N6O3/c29-13-31-26(30)32-16-4-5-19-17(10-16)18-11-28(36)21-9-15-3-6-20(35)24-22(15)27(28,25(37-24)23(18)33-19)7-8-34(21)12-14-1-2-14/h3-6,10,14,21,25,33,35-36H,1-2,7-9,11-12H2,(H3,30,31,32)/t21?,25-,27-,28+/m0/s1
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4n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Effect on binding affinity of mutational exchange of Lys303 in the Opioid receptor mu 1 in transiently expressed rat cos-7 cells activity expressed a...


J Med Chem 41: 4911-4 (1999)


Article DOI: 10.1021/jm9805182
BindingDB Entry DOI: 10.7270/Q2K9387K
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50346950
PNG
(CHEMBL485832)
Show SMILES NC(N)=Nc1ccc2[nH]c3[C@@H]4Oc5c6c(C[C@H]7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |r,wU:25.29,16.16,wD:24.26,10.10,(29.24,2.21,;28.18,1.09,;28.63,-.39,;26.68,1.44,;25.63,.32,;26.07,-1.15,;25.02,-2.26,;23.54,-1.9,;22.28,-2.76,;21.07,-1.84,;19.56,-2.11,;18.6,-3.32,;16.7,-2.72,;17.22,-1.24,;16.07,-.08,;16.57,1.37,;18.08,1.66,;17.24,3.55,;17.28,5.09,;18.63,5.82,;20.18,5.78,;19.45,7.14,;16.72,1.91,;17.37,-.05,;18.71,-.83,;19.2,.35,;19.7,1.82,;20.59,.77,;21.58,-.4,;23.11,-.44,;24.15,.67,;14.56,-.37,;14.05,-1.82,;15.05,-2.99,;14.52,-4.44,)|
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-/m1/s1
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9.20n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Effect on binding affinity of mutational exchange of Lys303 in the Opioid receptor mu 1 in transiently expressed rat cos-7 cells activity expressed a...


J Med Chem 41: 4911-4 (1999)


Article DOI: 10.1021/jm9805182
BindingDB Entry DOI: 10.7270/Q2K9387K
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM82551
PNG
(C18130 | CAS_105618-26-6 | NOR-BNI (HCI)2 | NORBNI)
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 |r|
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-/m1/s1
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13n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Mutant factor of the compound against kappa[E297K] with Opioid receptor kappa 1 for binding affinity.


J Med Chem 41: 4911-4 (1999)


Article DOI: 10.1021/jm9805182
BindingDB Entry DOI: 10.7270/Q2K9387K
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50346950
PNG
(CHEMBL485832)
Show SMILES NC(N)=Nc1ccc2[nH]c3[C@@H]4Oc5c6c(C[C@H]7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |r,wU:25.29,16.16,wD:24.26,10.10,(29.24,2.21,;28.18,1.09,;28.63,-.39,;26.68,1.44,;25.63,.32,;26.07,-1.15,;25.02,-2.26,;23.54,-1.9,;22.28,-2.76,;21.07,-1.84,;19.56,-2.11,;18.6,-3.32,;16.7,-2.72,;17.22,-1.24,;16.07,-.08,;16.57,1.37,;18.08,1.66,;17.24,3.55,;17.28,5.09,;18.63,5.82,;20.18,5.78,;19.45,7.14,;16.72,1.91,;17.37,-.05,;18.71,-.83,;19.2,.35,;19.7,1.82,;20.59,.77,;21.58,-.4,;23.11,-.44,;24.15,.67,;14.56,-.37,;14.05,-1.82,;15.05,-2.99,;14.52,-4.44,)|
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-/m1/s1
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13n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Mutant factor of the compound against kappa[E297K] with Opioid receptor kappa 1 for binding affinity.


J Med Chem 41: 4911-4 (1999)


Article DOI: 10.1021/jm9805182
BindingDB Entry DOI: 10.7270/Q2K9387K
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM82551
PNG
(C18130 | CAS_105618-26-6 | NOR-BNI (HCI)2 | NORBNI)
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 |r|
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-/m1/s1
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102n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Effect on binding affinity of mutational exchange of Lys303 in the Opioid receptor mu 1 in transiently expressed rat cos-7 cells activity expressed a...


J Med Chem 41: 4911-4 (1999)


Article DOI: 10.1021/jm9805182
BindingDB Entry DOI: 10.7270/Q2K9387K
More data for this
Ligand-Target Pair