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PubMed code 24933507

Compile data set for download or QSAR
Found 15 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))
BDBM50001714
PNG
(2-[3-cyclopropylmethyl-11-hydroxy-15-methoxy-(1S,2...)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |THB:8:7:22.21:4.3|
Show InChI InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18-,19-,22-,24-,25+,26-/m1/s1
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PubMed
0.0200n/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
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
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50001714
PNG
(2-[3-cyclopropylmethyl-11-hydroxy-15-methoxy-(1S,2...)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |THB:8:7:22.21:4.3|
Show InChI InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18-,19-,22-,24-,25+,26-/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 mu opioid receptor expressed in CHO cells by radioligand displacement assay


J Med Chem 57: 5464-9 (2014)


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


(Homo sapiens (Human))
BDBM50020711
PNG
(CHEMBL3291216)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(C)CC[C@@]14[C@]51C[C@]([H])([C@@](C)(O)CCc4ccccc4)[C@@]2(OCCF)C=C1)ccc3O |r,wU:13.12,29.34,1.0,18.22,16.19,wD:7.7,14.40,c:39,THB:10:9:14:4.5.6,(38.27,-13.82,;38.28,-12.11,;36.7,-13.02,;35.26,-12.11,;36.01,-10.81,;35.26,-9.49,;36.01,-8.17,;37.49,-8.17,;38.81,-7.4,;37.53,-6.64,;38.3,-5.29,;36.75,-7.61,;36.75,-9.48,;37.53,-10.81,;38.3,-9.49,;39.83,-9.49,;40.59,-10.82,;40.99,-9.32,;42.14,-10.83,;42.92,-9.49,;42.9,-12.17,;43.68,-10.83,;44.45,-9.49,;46,-9.48,;46.77,-10.83,;48.31,-10.82,;49.08,-9.48,;48.3,-8.14,;46.76,-8.15,;39.81,-12.14,;40.57,-13.47,;39.79,-14.81,;40.55,-16.15,;39.76,-17.49,;39.79,-10.63,;38.3,-11.04,;33.73,-9.49,;32.96,-10.81,;33.73,-12.11,;32.95,-13.46,)|
Show InChI InChI=1S/C31H36FNO4/c1-28(35,11-10-20-6-4-3-5-7-20)23-19-29-12-13-31(23,36-17-15-32)27-30(29)14-16-33(2)24(29)18-21-8-9-22(34)26(37-27)25(21)30/h3-9,12-13,23-24,27,34-35H,10-11,14-19H2,1-2H3/t23-,24-,27-,28+,29-,30+,31+/m1/s1
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0.0800n/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
More data for this
Ligand-Target Pair
Mu-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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0.0900n/an/an/an/an/an/an/an/a



University of Oslo

Curated by ChEMBL


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


J Med Chem 57: 5464-9 (2014)


Article DOI: 10.1021/jm500503k
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50020711
PNG
(CHEMBL3291216)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(C)CC[C@@]14[C@]51C[C@]([H])([C@@](C)(O)CCc4ccccc4)[C@@]2(OCCF)C=C1)ccc3O |r,wU:13.12,29.34,1.0,18.22,16.19,wD:7.7,14.40,c:39,THB:10:9:14:4.5.6,(38.27,-13.82,;38.28,-12.11,;36.7,-13.02,;35.26,-12.11,;36.01,-10.81,;35.26,-9.49,;36.01,-8.17,;37.49,-8.17,;38.81,-7.4,;37.53,-6.64,;38.3,-5.29,;36.75,-7.61,;36.75,-9.48,;37.53,-10.81,;38.3,-9.49,;39.83,-9.49,;40.59,-10.82,;40.99,-9.32,;42.14,-10.83,;42.92,-9.49,;42.9,-12.17,;43.68,-10.83,;44.45,-9.49,;46,-9.48,;46.77,-10.83,;48.31,-10.82,;49.08,-9.48,;48.3,-8.14,;46.76,-8.15,;39.81,-12.14,;40.57,-13.47,;39.79,-14.81,;40.55,-16.15,;39.76,-17.49,;39.79,-10.63,;38.3,-11.04,;33.73,-9.49,;32.96,-10.81,;33.73,-12.11,;32.95,-13.46,)|
Show InChI InChI=1S/C31H36FNO4/c1-28(35,11-10-20-6-4-3-5-7-20)23-19-29-12-13-31(23,36-17-15-32)27-30(29)14-16-33(2)24(29)18-21-8-9-22(34)26(37-27)25(21)30/h3-9,12-13,23-24,27,34-35H,10-11,14-19H2,1-2H3/t23-,24-,27-,28+,29-,30+,31+/m1/s1
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0.100n/an/an/an/an/an/an/an/a



University of Oslo

Curated by ChEMBL


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


J Med Chem 57: 5464-9 (2014)


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


(Homo sapiens (Human))
BDBM50020709
PNG
(CHEMBL3291215)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OCCF)[C@]([H])(C1)[C@](C)(O)C(C)(C)C)ccc3O |r,TLB:28:25:16.1:19.18,THB:10:9:17:5.4.6|
Show InChI InChI=1S/C30H42FNO4/c1-26(2,3)27(4,34)21-16-28-9-10-30(21,35-14-12-31)25-29(28)11-13-32(17-18-5-6-18)22(28)15-19-7-8-20(33)24(36-25)23(19)29/h7-8,18,21-22,25,33-34H,5-6,9-17H2,1-4H3/t21-,22-,25-,27+,28-,29+,30-/m1/s1
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0.120n/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
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50020708
PNG
(CHEMBL3291214)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@]2(OCCF)[C@H](C1)C(C)(C)O)ccc3O |r,THB:10:9:17:4.5.6|
Show InChI InChI=1S/C27H36FNO4/c1-24(2,31)19-14-25-7-8-27(19,32-12-10-28)23-26(25)9-11-29(15-16-3-4-16)20(25)13-17-5-6-18(30)22(33-23)21(17)26/h5-6,16,19-20,23,30-31H,3-4,7-15H2,1-2H3/t19-,20-,23-,25-,26+,27+/m1/s1
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0.200n/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
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50001714
PNG
(2-[3-cyclopropylmethyl-11-hydroxy-15-methoxy-(1S,2...)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |THB:8:7:22.21:4.3|
Show InChI InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18-,19-,22-,24-,25+,26-/m1/s1
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0.230n/an/an/an/an/an/an/an/a



University of Oslo

Curated by ChEMBL


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


J Med Chem 57: 5464-9 (2014)


Article DOI: 10.1021/jm500503k
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50020709
PNG
(CHEMBL3291215)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OCCF)[C@]([H])(C1)[C@](C)(O)C(C)(C)C)ccc3O |r,TLB:28:25:16.1:19.18,THB:10:9:17:5.4.6|
Show InChI InChI=1S/C30H42FNO4/c1-26(2,3)27(4,34)21-16-28-9-10-30(21,35-14-12-31)25-29(28)11-13-32(17-18-5-6-18)22(28)15-19-7-8-20(33)24(36-25)23(19)29/h7-8,18,21-22,25,33-34H,5-6,9-17H2,1-4H3/t21-,22-,25-,27+,28-,29+,30-/m1/s1
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0.240n/an/an/an/an/an/an/an/a



University of Oslo

Curated by ChEMBL


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


J Med Chem 57: 5464-9 (2014)


Article DOI: 10.1021/jm500503k
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50020708
PNG
(CHEMBL3291214)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@]2(OCCF)[C@H](C1)C(C)(C)O)ccc3O |r,THB:10:9:17:4.5.6|
Show InChI InChI=1S/C27H36FNO4/c1-24(2,31)19-14-25-7-8-27(19,32-12-10-28)23-26(25)9-11-29(15-16-3-4-16)20(25)13-17-5-6-18(30)22(33-23)21(17)26/h5-6,16,19-20,23,30-31H,3-4,7-15H2,1-2H3/t19-,20-,23-,25-,26+,27+/m1/s1
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0.240n/an/an/an/an/an/an/an/a



University of Oslo

Curated by ChEMBL


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


J Med Chem 57: 5464-9 (2014)


Article DOI: 10.1021/jm500503k
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50020711
PNG
(CHEMBL3291216)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(C)CC[C@@]14[C@]51C[C@]([H])([C@@](C)(O)CCc4ccccc4)[C@@]2(OCCF)C=C1)ccc3O |r,wU:13.12,29.34,1.0,18.22,16.19,wD:7.7,14.40,c:39,THB:10:9:14:4.5.6,(38.27,-13.82,;38.28,-12.11,;36.7,-13.02,;35.26,-12.11,;36.01,-10.81,;35.26,-9.49,;36.01,-8.17,;37.49,-8.17,;38.81,-7.4,;37.53,-6.64,;38.3,-5.29,;36.75,-7.61,;36.75,-9.48,;37.53,-10.81,;38.3,-9.49,;39.83,-9.49,;40.59,-10.82,;40.99,-9.32,;42.14,-10.83,;42.92,-9.49,;42.9,-12.17,;43.68,-10.83,;44.45,-9.49,;46,-9.48,;46.77,-10.83,;48.31,-10.82,;49.08,-9.48,;48.3,-8.14,;46.76,-8.15,;39.81,-12.14,;40.57,-13.47,;39.79,-14.81,;40.55,-16.15,;39.76,-17.49,;39.79,-10.63,;38.3,-11.04,;33.73,-9.49,;32.96,-10.81,;33.73,-12.11,;32.95,-13.46,)|
Show InChI InChI=1S/C31H36FNO4/c1-28(35,11-10-20-6-4-3-5-7-20)23-19-29-12-13-31(23,36-17-15-32)27-30(29)14-16-33(2)24(29)18-21-8-9-22(34)26(37-27)25(21)30/h3-9,12-13,23-24,27,34-35H,10-11,14-19H2,1-2H3/t23-,24-,27-,28+,29-,30+,31+/m1/s1
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0.490n/an/an/an/an/an/an/an/a



University of Oslo

Curated by ChEMBL


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


J Med Chem 57: 5464-9 (2014)


Article DOI: 10.1021/jm500503k
More data for this
Ligand-Target Pair
Delta-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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1.20n/an/an/an/an/an/an/an/a



University of Oslo

Curated by ChEMBL


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


J Med Chem 57: 5464-9 (2014)


Article DOI: 10.1021/jm500503k
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50020709
PNG
(CHEMBL3291215)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OCCF)[C@]([H])(C1)[C@](C)(O)C(C)(C)C)ccc3O |r,TLB:28:25:16.1:19.18,THB:10:9:17:5.4.6|
Show InChI InChI=1S/C30H42FNO4/c1-26(2,3)27(4,34)21-16-28-9-10-30(21,35-14-12-31)25-29(28)11-13-32(17-18-5-6-18)22(28)15-19-7-8-20(33)24(36-25)23(19)29/h7-8,18,21-22,25,33-34H,5-6,9-17H2,1-4H3/t21-,22-,25-,27+,28-,29+,30-/m1/s1
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2.10n/an/an/an/an/an/an/an/a



University of Oslo

Curated by ChEMBL


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


J Med Chem 57: 5464-9 (2014)


Article DOI: 10.1021/jm500503k
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50020708
PNG
(CHEMBL3291214)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@]2(OCCF)[C@H](C1)C(C)(C)O)ccc3O |r,THB:10:9:17:4.5.6|
Show InChI InChI=1S/C27H36FNO4/c1-24(2,31)19-14-25-7-8-27(19,32-12-10-28)23-26(25)9-11-29(15-16-3-4-16)20(25)13-17-5-6-18(30)22(33-23)21(17)26/h5-6,16,19-20,23,30-31H,3-4,7-15H2,1-2H3/t19-,20-,23-,25-,26+,27+/m1/s1
PDB

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KEGG

UniProtKB/SwissProt

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DrugBank
antibodypedia
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PC cid
PC sid
UniChem
Article
PubMed
8n/an/an/an/an/an/an/an/a



University of Oslo

Curated by ChEMBL


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


J Med Chem 57: 5464-9 (2014)


Article DOI: 10.1021/jm500503k
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%