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Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with Target = 'Kappa-type opioid receptor' and Ligand = 'BDBM50354578'   
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))
BDBM50354578
PNG
(BUPRENORPHINE | US9315514, Buprenorphine)
Show SMILES CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |r|
Show InChI InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29+/m1/s1
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US Patent
0.0400 -59.3n/an/an/an/an/a7.425



Rhodes Technologies

US Patent


Assay Description
Radioligand dose displacement assays used 0.4 nM [3H]-U69,593 (GE Healthcare, Piscataway, N.J.; 40 Ci/mmole) with 15 μg membrane protein (recombin...


US Patent US9315514 (2016)


BindingDB Entry DOI: 10.7270/Q2KW5DWC
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50354578
PNG
(BUPRENORPHINE | US9315514, Buprenorphine)
Show SMILES CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |r|
Show InChI InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29+/m1/s1
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0.0700n/an/an/an/an/an/an/an/a



University of Oslo

Curated by ChEMBL


Assay Description
Binding affinity to human cloned kappa opioid receptor expressed in HEK293 cells by radioligand displacement assay


J Med Chem 57: 5464-9 (2014)


Article DOI: 10.1021/jm500503k
BindingDB Entry DOI: 10.7270/Q2RB764T
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50354578
PNG
(BUPRENORPHINE | US9315514, Buprenorphine)
Show SMILES CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |r|
Show InChI InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29+/m1/s1
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0.0890n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from recombinant human kappa opioid receptor expressed in CHO cells


J Med Chem 57: 4049-57 (2014)


Article DOI: 10.1021/jm401964y
BindingDB Entry DOI: 10.7270/Q2NG4S62
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50354578
PNG
(BUPRENORPHINE | US9315514, Buprenorphine)
Show SMILES CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |r|
Show InChI InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29+/m1/s1
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0.0890n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by beta counting method


J Med Chem 58: 4242-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00130
BindingDB Entry DOI: 10.7270/Q2ST7RKD
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50354578
PNG
(BUPRENORPHINE | US9315514, Buprenorphine)
Show SMILES CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |r|
Show InChI InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29+/m1/s1
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0.5n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Agonist activity at kappa opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction


J Med Chem 56: 3207-16 (2013)


Article DOI: 10.1021/jm301543e
BindingDB Entry DOI: 10.7270/Q28G8N2Q
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50354578
PNG
(BUPRENORPHINE | US9315514, Buprenorphine)
Show SMILES CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |r|
Show InChI InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29+/m1/s1
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1.5n/an/an/an/an/an/an/an/a



University of Bristol

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from KOR in guinea pig brain membrane


J Med Chem 55: 9868-74 (2012)


Article DOI: 10.1021/jm301096s
BindingDB Entry DOI: 10.7270/Q2M909TS
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50354578
PNG
(BUPRENORPHINE | US9315514, Buprenorphine)
Show SMILES CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |r|
Show InChI InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29+/m1/s1
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1.5n/an/an/an/an/an/an/an/a



University of Bristol

Curated by ChEMBL


Assay Description
Binding affinity towards kappa opioid receptor in guinea pig brain membranes using [3H]- U-69,593 as radioligand


Bioorg Med Chem Lett 9: 831-4 (1999)


BindingDB Entry DOI: 10.7270/Q2FT8MJK
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50354578
PNG
(BUPRENORPHINE | US9315514, Buprenorphine)
Show SMILES CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |r|
Show InChI InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29+/m1/s1
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2.5n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]-U69,593 from human kappa opioid receptor transfected in CHO cells after 60 mins by beta-plate liquid scintillation counting anal...


J Med Chem 57: 4049-57 (2014)


Article DOI: 10.1021/jm401964y
BindingDB Entry DOI: 10.7270/Q2NG4S62
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50354578
PNG
(BUPRENORPHINE | US9315514, Buprenorphine)
Show SMILES CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |r|
Show InChI InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Agonist activity at kappa opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction


J Med Chem 56: 3207-16 (2013)


Article DOI: 10.1021/jm301543e
BindingDB Entry DOI: 10.7270/Q28G8N2Q
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50354578
PNG
(BUPRENORPHINE | US9315514, Buprenorphine)
Show SMILES CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |r|
Show InChI InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29+/m1/s1
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n/an/an/an/a 21n/an/an/an/a



University of Bristol

Curated by ChEMBL


Assay Description
Agonist activity at KOR in guinea pig vas deferens


J Med Chem 55: 9868-74 (2012)


Article DOI: 10.1021/jm301096s
BindingDB Entry DOI: 10.7270/Q2M909TS
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50354578
PNG
(BUPRENORPHINE | US9315514, Buprenorphine)
Show SMILES CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |r|
Show InChI InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29+/m1/s1
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US Patent
n/an/an/an/a 0.560n/an/a7.425



Rhodes Technologies

US Patent


Assay Description
Functional [35S]GTPγS binding assays were conducted as follows. κ opioid receptor membrane solution was prepared by sequentially adding f...


US Patent US9315514 (2016)


BindingDB Entry DOI: 10.7270/Q2KW5DWC
More data for this
Ligand-Target Pair