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Compile Data Set for Download or QSAR

Found 404 hits with Last Name = 'black' and Initial = 'sl'   
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
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50027094
PNG
(CHEMBL2112374)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)Cc1c2[nH]c2ccc(CNC(N)=N)cc12)ccc3O |THB:10:9:17:4.5.6|
Show InChI InChI=1S/C28H31N5O3/c29-26(30)31-12-15-3-5-19-17(9-15)18-11-28(35)21-10-16-4-6-20(34)24-22(16)27(28,25(36-24)23(18)32-19)7-8-33(21)13-14-1-2-14/h3-6,9,14,21,25,32,34-35H,1-2,7-8,10-13H2,(H4,29,30,31)/t21-,25+,27+,28-/m1/s1
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0.180n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Binding affinity against cloned human Opioid receptor kappa 1 transfected into chinese hamster ovary cells using [3H]U-69593 as radioligand


J Med Chem 46: 5505-11 (2003)


Article DOI: 10.1021/jm0309203
BindingDB Entry DOI: 10.7270/Q2V69K9X
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
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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0.200n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Binding affinity against cloned human Opioid receptor kappa 1 transfected into chinese hamster ovary cells using [3H]U-69593 as radioligand


J Med Chem 46: 5505-11 (2003)


Article DOI: 10.1021/jm0309203
BindingDB Entry DOI: 10.7270/Q2V69K9X
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
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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0.200n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Ability to displace [3H]U-69593 from human recombinant Opioid receptor kappa 1 in CHO cells


J Med Chem 46: 314-7 (2003)


Article DOI: 10.1021/jm020997b
BindingDB Entry DOI: 10.7270/Q2PK0GW4
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50122859
PNG
(22-cyclopropylmethyl-7-[2-(1-iminobutylamino)ethyl...)
Show SMILES CCCC(=N)NCCc1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |TLB:16:17:29:21.27.26,35:18:29:21.27.26|
Show InChI InChI=1S/C32H38N4O3/c1-2-3-26(33)34-12-10-18-6-8-23-21(14-18)22-16-32(38)25-15-20-7-9-24(37)29-27(20)31(32,30(39-29)28(22)35-23)11-13-36(25)17-19-4-5-19/h6-9,14,19,25,30,35,37-38H,2-5,10-13,15-17H2,1H3,(H2,33,34)/t25?,30-,31-,32+/m0/s1
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0.25n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Ability to displace [3H]U-69593 from human recombinant Opioid receptor kappa 1 in CHO cells


J Med Chem 46: 314-7 (2003)


Article DOI: 10.1021/jm020997b
BindingDB Entry DOI: 10.7270/Q2PK0GW4
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50122869
PNG
(22-cyclopropylmethyl-7-[2-(1-iminopropylamino)ethy...)
Show SMILES CCC(=N)NCCc1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |TLB:15:16:28:20.26.25,34:17:28:20.26.25|
Show InChI InChI=1S/C31H36N4O3/c1-2-25(32)33-11-9-17-5-7-22-20(13-17)21-15-31(37)24-14-19-6-8-23(36)28-26(19)30(31,29(38-28)27(21)34-22)10-12-35(24)16-18-3-4-18/h5-8,13,18,24,29,34,36-37H,2-4,9-12,14-16H2,1H3,(H2,32,33)/t24?,29-,30-,31+/m0/s1
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0.280n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Ability to displace [3H]U-69593 from human recombinant Opioid receptor kappa 1 in CHO cells


J Med Chem 46: 314-7 (2003)


Article DOI: 10.1021/jm020997b
BindingDB Entry DOI: 10.7270/Q2PK0GW4
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50122862
PNG
(22-cyclopropylmethyl-7-[2-(1-iminoethylamino)ethyl...)
Show SMILES CC(=N)NCCc1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |TLB:14:15:27:19.25.24,33:16:27:19.25.24|
Show InChI InChI=1S/C30H34N4O3/c1-16(31)32-10-8-17-4-6-22-20(12-17)21-14-30(36)24-13-19-5-7-23(35)27-25(19)29(30,28(37-27)26(21)33-22)9-11-34(24)15-18-2-3-18/h4-7,12,18,24,28,33,35-36H,2-3,8-11,13-15H2,1H3,(H2,31,32)/t24?,28-,29-,30+/m0/s1
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0.290n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Ability to displace [3H]U-69593 from human recombinant Opioid receptor kappa 1 in CHO cells


J Med Chem 46: 314-7 (2003)


Article DOI: 10.1021/jm020997b
BindingDB Entry DOI: 10.7270/Q2PK0GW4
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50122863
PNG
(22-cyclopropylmethyl-7-[2-(1-iminopentylamino)ethy...)
Show SMILES CCCCC(=N)NCCc1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |TLB:17:18:30:22.28.27,36:19:30:22.28.27|
Show InChI InChI=1S/C33H40N4O3/c1-2-3-4-27(34)35-13-11-19-7-9-24-22(15-19)23-17-33(39)26-16-21-8-10-25(38)30-28(21)32(33,31(40-30)29(23)36-24)12-14-37(26)18-20-5-6-20/h7-10,15,20,26,31,36,38-39H,2-6,11-14,16-18H2,1H3,(H2,34,35)/t26?,31-,32-,33+/m0/s1
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0.300n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Ability to displace [3H]U-69593 from human recombinant Opioid receptor kappa 1 in CHO cells


J Med Chem 46: 314-7 (2003)


Article DOI: 10.1021/jm020997b
BindingDB Entry DOI: 10.7270/Q2PK0GW4
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50027093
PNG
(CHEMBL2112373)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)Cc1c2[nH]c2ccc(CCNC(N)=N)cc12)ccc3O |THB:10:9:17:4.5.6|
Show InChI InChI=1S/C29H33N5O3/c30-27(31)32-9-7-15-3-5-20-18(11-15)19-13-29(36)22-12-17-4-6-21(35)25-23(17)28(29,26(37-25)24(19)33-20)8-10-34(22)14-16-1-2-16/h3-6,11,16,22,26,33,35-36H,1-2,7-10,12-14H2,(H4,30,31,32)/t22-,26+,28+,29-/m1/s1
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0.490n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Binding affinity against cloned human Opioid receptor kappa 1 transfected into chinese hamster ovary cells using [3H]U-69593 as radioligand


J Med Chem 46: 5505-11 (2003)


Article DOI: 10.1021/jm0309203
BindingDB Entry DOI: 10.7270/Q2V69K9X
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50136119
PNG
(7-[4-aminobenzylamino(imino)methylamino]-22-cyclop...)
Show SMILES NC(NCc1ccc(N)cc1)=Nc1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |w:11.12,TLB:20:21:33:25.31.30,39:22:33:25.31.30|
Show InChI InChI=1S/C34H36N6O3/c35-21-6-3-18(4-7-21)16-37-32(36)38-22-8-9-25-23(14-22)24-15-34(42)27-13-20-5-10-26(41)30-28(20)33(34,31(43-30)29(24)39-25)11-12-40(27)17-19-1-2-19/h3-10,14,19,27,31,39,41-42H,1-2,11-13,15-17,35H2,(H3,36,37,38)/t27?,31-,33-,34+/m0/s1
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0.630n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Binding affinity against cloned human Opioid receptor kappa 1 transfected into chinese hamster ovary cells using [3H]U-69593 as radioligand


J Med Chem 46: 5505-11 (2003)


Article DOI: 10.1021/jm0309203
BindingDB Entry DOI: 10.7270/Q2V69K9X
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50136114
PNG
(7-[4-chlorobenzylamino(imino)methylamino]-22-cyclo...)
Show SMILES NC(NCc1ccc(Cl)cc1)=Nc1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |w:11.12,TLB:20:21:33:25.31.30,39:22:33:25.31.30|
Show InChI InChI=1S/C34H34ClN5O3/c35-21-6-3-18(4-7-21)16-37-32(36)38-22-8-9-25-23(14-22)24-15-34(42)27-13-20-5-10-26(41)30-28(20)33(34,31(43-30)29(24)39-25)11-12-40(27)17-19-1-2-19/h3-10,14,19,27,31,39,41-42H,1-2,11-13,15-17H2,(H3,36,37,38)/t27?,31-,33-,34+/m0/s1
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0.660n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Binding affinity against cloned human Opioid receptor kappa 1 transfected into chinese hamster ovary cells using [3H]U-69593 as radioligand


J Med Chem 46: 5505-11 (2003)


Article DOI: 10.1021/jm0309203
BindingDB Entry DOI: 10.7270/Q2V69K9X
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50122855
PNG
(1N-{2-[22-cyclopropylmethyl-2,16-dihydroxy-14-oxa-...)
Show SMILES CCCCC(=O)NCCc1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |TLB:17:18:30:22.28.27,36:19:30:22.28.27|
Show InChI InChI=1S/C33H39N3O4/c1-2-3-4-27(38)34-13-11-19-7-9-24-22(15-19)23-17-33(39)26-16-21-8-10-25(37)30-28(21)32(33,31(40-30)29(23)35-24)12-14-36(26)18-20-5-6-20/h7-10,15,20,26,31,35,37,39H,2-6,11-14,16-18H2,1H3,(H,34,38)/t26?,31-,32-,33+/m0/s1
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0.680n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Ability to displace [3H]U-69593 from human recombinant Opioid receptor kappa 1 in CHO cells


J Med Chem 46: 314-7 (2003)


Article DOI: 10.1021/jm020997b
BindingDB Entry DOI: 10.7270/Q2PK0GW4
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50122852
PNG
(1N-{2-[22-cyclopropylmethyl-2,16-dihydroxy-14-oxa-...)
Show SMILES CCCC(=O)NCCc1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |TLB:16:17:29:21.27.26,35:18:29:21.27.26|
Show InChI InChI=1S/C32H37N3O4/c1-2-3-26(37)33-12-10-18-6-8-23-21(14-18)22-16-32(38)25-15-20-7-9-24(36)29-27(20)31(32,30(39-29)28(22)34-23)11-13-35(25)17-19-4-5-19/h6-9,14,19,25,30,34,36,38H,2-5,10-13,15-17H2,1H3,(H,33,37)/t25?,30-,31-,32+/m0/s1
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0.850n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Ability to displace [3H]U-69593 from human recombinant Opioid receptor kappa 1 in CHO cells


J Med Chem 46: 314-7 (2003)


Article DOI: 10.1021/jm020997b
BindingDB Entry DOI: 10.7270/Q2PK0GW4
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50136122
PNG
(7-benzylamino(imino)methylamino-22-cyclopropylmeth...)
Show SMILES NC(NCc1ccccc1)=Nc1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |w:10.11,TLB:19:20:32:24.30.29,38:21:32:24.30.29|
Show InChI InChI=1S/C34H35N5O3/c35-32(36-17-19-4-2-1-3-5-19)37-22-9-10-25-23(15-22)24-16-34(41)27-14-21-8-11-26(40)30-28(21)33(34,31(42-30)29(24)38-25)12-13-39(27)18-20-6-7-20/h1-5,8-11,15,20,27,31,38,40-41H,6-7,12-14,16-18H2,(H3,35,36,37)/t27?,31-,33-,34+/m0/s1
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0.860n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Binding affinity against cloned human Opioid receptor kappa 1 transfected into chinese hamster ovary cells using [3H]U-69593 as radioligand


J Med Chem 46: 5505-11 (2003)


Article DOI: 10.1021/jm0309203
BindingDB Entry DOI: 10.7270/Q2V69K9X
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50136111
PNG
(7-{2-[4-aminobenzylamino(imino)methylamino]ethyl}-...)
Show SMILES Nc1ccc(CNC(=N)NCCc2ccc3[nH]c4[C@@H]5Oc6c7c(CC8N(CC9CC9)CC[C@@]57[C@@]8(O)Cc4c3c2)ccc6O)cc1 |TLB:20:21:33:25.31.30,39:22:33:25.31.30|
Show InChI InChI=1S/C36H40N6O3/c37-24-7-3-21(4-8-24)18-40-34(38)39-13-11-20-5-9-27-25(15-20)26-17-36(44)29-16-23-6-10-28(43)32-30(23)35(36,33(45-32)31(26)41-27)12-14-42(29)19-22-1-2-22/h3-10,15,22,29,33,41,43-44H,1-2,11-14,16-19,37H2,(H3,38,39,40)/t29?,33-,35-,36+/m0/s1
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0.950n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Binding affinity against cloned human Opioid receptor kappa 1 transfected into chinese hamster ovary cells using [3H]U-69593 as radioligand


J Med Chem 46: 5505-11 (2003)


Article DOI: 10.1021/jm0309203
BindingDB Entry DOI: 10.7270/Q2V69K9X
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50122865
PNG
(22-cyclopropylmethyl-7-[2-(1-imino-3-methylbutylam...)
Show SMILES CC(C)CC(=N)NCCc1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |TLB:17:18:30:22.28.27,36:19:30:22.28.27|
Show InChI InChI=1S/C33H40N4O3/c1-18(2)13-27(34)35-11-9-19-5-7-24-22(14-19)23-16-33(39)26-15-21-6-8-25(38)30-28(21)32(33,31(40-30)29(23)36-24)10-12-37(26)17-20-3-4-20/h5-8,14,18,20,26,31,36,38-39H,3-4,9-13,15-17H2,1-2H3,(H2,34,35)/t26?,31-,32-,33+/m0/s1
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1.40n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Ability to displace [3H]U-69593 from human recombinant Opioid receptor kappa 1 in CHO cells


J Med Chem 46: 314-7 (2003)


Article DOI: 10.1021/jm020997b
BindingDB Entry DOI: 10.7270/Q2PK0GW4
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50136116
PNG
(7-[2-benzylamino(imino)methylaminoethyl]-22-cyclop...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2ccc(CCNC(=N)NCc4ccccc4)cc2c1C[C@@]35O |TLB:17:18:42:7.13.12,3:4:42:7.13.12|
Show InChI InChI=1S/C36H39N5O3/c37-34(39-19-22-4-2-1-3-5-22)38-14-12-21-8-10-27-25(16-21)26-18-36(43)29-17-24-9-11-28(42)32-30(24)35(36,33(44-32)31(26)40-27)13-15-41(29)20-23-6-7-23/h1-5,8-11,16,23,29,33,40,42-43H,6-7,12-15,17-20H2,(H3,37,38,39)/t29?,33-,35-,36+/m0/s1
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1.40n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Binding affinity against cloned human Opioid receptor kappa 1 transfected into chinese hamster ovary cells using [3H]U-69593 as radioligand


J Med Chem 46: 5505-11 (2003)


Article DOI: 10.1021/jm0309203
BindingDB Entry DOI: 10.7270/Q2V69K9X
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50122856
PNG
(22-cyclopropylmethyl-7-(2-imino-2-pentylaminoethyl...)
Show SMILES CCCCCNC(=N)Cc1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |TLB:17:18:30:22.28.27,36:19:30:22.28.27|
Show InChI InChI=1S/C33H40N4O3/c1-2-3-4-12-35-27(34)15-20-7-9-24-22(14-20)23-17-33(39)26-16-21-8-10-25(38)30-28(21)32(33,31(40-30)29(23)36-24)11-13-37(26)18-19-5-6-19/h7-10,14,19,26,31,36,38-39H,2-6,11-13,15-18H2,1H3,(H2,34,35)/t26?,31-,32-,33+/m0/s1
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1.40n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Ability to displace [3H]U-69593 from human recombinant Opioid receptor kappa 1 in CHO cells


J Med Chem 46: 314-7 (2003)


Article DOI: 10.1021/jm020997b
BindingDB Entry DOI: 10.7270/Q2PK0GW4
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50122860
PNG
(1N-{2-[22-cyclopropylmethyl-2,16-dihydroxy-14-oxa-...)
Show SMILES CCC(=O)NCCc1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |TLB:15:16:28:20.26.25,34:17:28:20.26.25|
Show InChI InChI=1S/C31H35N3O4/c1-2-25(36)32-11-9-17-5-7-22-20(13-17)21-15-31(37)24-14-19-6-8-23(35)28-26(19)30(31,29(38-28)27(21)33-22)10-12-34(24)16-18-3-4-18/h5-8,13,18,24,29,33,35,37H,2-4,9-12,14-16H2,1H3,(H,32,36)/t24?,29-,30-,31+/m0/s1
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1.60n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Ability to displace [3H]U-69593 from human recombinant Opioid receptor kappa 1 in CHO cells


J Med Chem 46: 314-7 (2003)


Article DOI: 10.1021/jm020997b
BindingDB Entry DOI: 10.7270/Q2PK0GW4
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50136113
PNG
(22-cyclopropylmethyl-7-imino(4-nitrobenzylamino)me...)
Show SMILES N\C([N-]Cc1ccc(cc1)[N+]([O-])=O)=[NH+]/c1ccc2[nH]c3C4Oc5c6c(CC7N(CC8CC8)CCC46C7(O)Cc3c2c1)ccc5O |THB:36:35:23.24.25:27.33.32,28:27:35:23.24.25,22:23:35:27.33.32|
Show InChI InChI=1S/C34H33N6O5/c35-32(36-16-18-3-7-22(8-4-18)40(43)44)37-21-6-9-25-23(14-21)24-15-34(42)27-13-20-5-10-26(41)30-28(20)33(34,31(45-30)29(24)38-25)11-12-39(27)17-19-1-2-19/h3-10,14,19,27,31,38,42H,1-2,11-13,15-17H2,(H3-,35,36,37,41)/q-1/p+1
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1.60n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Binding affinity against cloned human Opioid receptor kappa 1 transfected into chinese hamster ovary cells using [3H]U-69593 as radioligand


J Med Chem 46: 5505-11 (2003)


Article DOI: 10.1021/jm0309203
BindingDB Entry DOI: 10.7270/Q2V69K9X
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50122864
PNG
(22-cyclopropylmethyl-7-(2-imino-2-propylaminoethyl...)
Show SMILES CCCNC(=N)Cc1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |TLB:15:16:28:20.26.25,34:17:28:20.26.25|
Show InChI InChI=1S/C31H36N4O3/c1-2-10-33-25(32)13-18-5-7-22-20(12-18)21-15-31(37)24-14-19-6-8-23(36)28-26(19)30(31,29(38-28)27(21)34-22)9-11-35(24)16-17-3-4-17/h5-8,12,17,24,29,34,36-37H,2-4,9-11,13-16H2,1H3,(H2,32,33)/t24?,29-,30-,31+/m0/s1
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1.60n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Ability to displace [3H]U-69593 from human recombinant Opioid receptor kappa 1 in CHO cells


J Med Chem 46: 314-7 (2003)


Article DOI: 10.1021/jm020997b
BindingDB Entry DOI: 10.7270/Q2PK0GW4
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50122851
PNG
(7N-(4-methoxybenzyl)-22-cyclopropylmethyl-2,16-dih...)
Show SMILES COc1ccc(CNC(=O)c2ccc3[nH]c4[C@@H]5Oc6c7c(CC8N(CC9CC9)CC[C@@]57[C@@]8(O)Cc4c3c2)ccc6O)cc1 |TLB:18:19:31:23.29.28,37:20:31:23.29.28|
Show InChI InChI=1S/C35H35N3O5/c1-42-23-8-4-19(5-9-23)17-36-33(40)22-6-10-26-24(14-22)25-16-35(41)28-15-21-7-11-27(39)31-29(21)34(35,32(43-31)30(25)37-26)12-13-38(28)18-20-2-3-20/h4-11,14,20,28,32,37,39,41H,2-3,12-13,15-18H2,1H3,(H,36,40)/t28?,32-,34-,35+/m0/s1
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2.10n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Ability to displace [3H]U-69593 from human recombinant Opioid receptor kappa 1 in CHO cells


J Med Chem 46: 314-7 (2003)


Article DOI: 10.1021/jm020997b
BindingDB Entry DOI: 10.7270/Q2PK0GW4
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50136115
PNG
(22-cyclopropylmethyl-7-[2-imino(4-nitrobenzylamino...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)c1[nH]c2ccc(CC[N-]C(=[NH2+])NCc4ccc(cc4)[N+]([O-])=O)cc2c1CC35O |TLB:46:45:18.4.5:7.13.12,THB:8:7:45:18.4.5,17:18:45:7.13.12|
Show InChI InChI=1S/C36H37N6O5/c37-34(39-18-21-3-7-24(8-4-21)42(45)46)38-13-11-20-5-9-27-25(15-20)26-17-36(44)29-16-23-6-10-28(43)32-30(23)35(36,33(47-32)31(26)40-27)12-14-41(29)19-22-1-2-22/h3-10,15,22,29,33,40,44H,1-2,11-14,16-19H2,(H3-,37,38,39,43)/q-1/p+1
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2.10n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Binding affinity against cloned human Opioid receptor kappa 1 transfected into chinese hamster ovary cells using [3H]U-69593 as radioligand


J Med Chem 46: 5505-11 (2003)


Article DOI: 10.1021/jm0309203
BindingDB Entry DOI: 10.7270/Q2V69K9X
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50122853
PNG
(7N-phenethyl-22-cyclopropylmethyl-2,16-dihydroxy-1...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2ccc(cc2c1C[C@@]35O)C(=O)NCCc1ccccc1 |TLB:17:18:29:7.13.12,3:4:29:7.13.12|
Show InChI InChI=1S/C35H35N3O4/c39-27-11-9-22-17-28-35(41)18-25-24-16-23(33(40)36-14-12-20-4-2-1-3-5-20)8-10-26(24)37-30(25)32-34(35,29(22)31(27)42-32)13-15-38(28)19-21-6-7-21/h1-5,8-11,16,21,28,32,37,39,41H,6-7,12-15,17-19H2,(H,36,40)/t28?,32-,34-,35+/m0/s1
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2.20n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Ability to displace [3H]U-69593 from human recombinant Opioid receptor kappa 1 in CHO cells


J Med Chem 46: 314-7 (2003)


Article DOI: 10.1021/jm020997b
BindingDB Entry DOI: 10.7270/Q2PK0GW4
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50122857
PNG
(22-cyclopropylmethyl-7-(6-hexylaminocarbonylaminoe...)
Show SMILES CCCCCCNC(=O)NCCc1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |TLB:20:21:33:25.31.30,39:22:33:25.31.30|
Show InChI InChI=1S/C35H44N4O4/c1-2-3-4-5-14-36-33(41)37-15-12-21-8-10-26-24(17-21)25-19-35(42)28-18-23-9-11-27(40)31-29(23)34(35,32(43-31)30(25)38-26)13-16-39(28)20-22-6-7-22/h8-11,17,22,28,32,38,40,42H,2-7,12-16,18-20H2,1H3,(H2,36,37,41)/t28?,32-,34-,35+/m0/s1
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2.30n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Ability to displace [3H]DPDPE from human recombinant Opioid receptor delta 1 in CHO cells


J Med Chem 46: 314-7 (2003)


Article DOI: 10.1021/jm020997b
BindingDB Entry DOI: 10.7270/Q2PK0GW4
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50136123
PNG
(22-cyclopropylmethyl-7-cyclopropylmethylamino(prop...)
Show SMILES CCCNC(NCC1CC1)=Nc1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |w:10.11,TLB:19:20:32:24.30.29,38:21:32:24.30.29|
Show InChI InChI=1S/C34H41N5O3/c1-2-12-35-32(36-17-19-3-4-19)37-22-8-9-25-23(15-22)24-16-34(41)27-14-21-7-10-26(40)30-28(21)33(34,31(42-30)29(24)38-25)11-13-39(27)18-20-5-6-20/h7-10,15,19-20,27,31,38,40-41H,2-6,11-14,16-18H2,1H3,(H2,35,36,37)/t27?,31-,33-,34+/m0/s1
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2.40n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Binding affinity against cloned human Opioid receptor kappa 1 transfected into chinese hamster ovary cells using [3H]U-69593 as radioligand


J Med Chem 46: 5505-11 (2003)


Article DOI: 10.1021/jm0309203
BindingDB Entry DOI: 10.7270/Q2V69K9X
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50136124
PNG
(7-{2-[4-chlorobenzylamino(imino)methylamino]ethyl}...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2ccc(CCNC(=N)NCc4ccc(Cl)cc4)cc2c1C[C@@]35O |TLB:17:18:43:7.13.12,3:4:43:7.13.12|
Show InChI InChI=1S/C36H38ClN5O3/c37-24-7-3-21(4-8-24)18-40-34(38)39-13-11-20-5-9-27-25(15-20)26-17-36(44)29-16-23-6-10-28(43)32-30(23)35(36,33(45-32)31(26)41-27)12-14-42(29)19-22-1-2-22/h3-10,15,22,29,33,41,43-44H,1-2,11-14,16-19H2,(H3,38,39,40)/t29?,33-,35-,36+/m0/s1
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2.40n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Binding affinity against cloned human Opioid receptor kappa 1 transfected into chinese hamster ovary cells using [3H]U-69593 as radioligand


J Med Chem 46: 5505-11 (2003)


Article DOI: 10.1021/jm0309203
BindingDB Entry DOI: 10.7270/Q2V69K9X
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50122861
PNG
(22-cyclopropylmethyl-7-(2-ethylaminocarbonylaminoe...)
Show SMILES CCNC(=O)NCCc1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |TLB:16:17:29:21.27.26,35:18:29:21.27.26|
Show InChI InChI=1S/C31H36N4O4/c1-2-32-29(37)33-11-9-17-5-7-22-20(13-17)21-15-31(38)24-14-19-6-8-23(36)27-25(19)30(31,28(39-27)26(21)34-22)10-12-35(24)16-18-3-4-18/h5-8,13,18,24,28,34,36,38H,2-4,9-12,14-16H2,1H3,(H2,32,33,37)/t24?,28-,30-,31+/m0/s1
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2.40n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Ability to displace [3H]DPDPE from human recombinant Opioid receptor delta 1 in CHO cells


J Med Chem 46: 314-7 (2003)


Article DOI: 10.1021/jm020997b
BindingDB Entry DOI: 10.7270/Q2PK0GW4
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50122866
PNG
(22-cyclopropylmethyl-7-(4-butylaminocarbonylaminoe...)
Show SMILES CCCCNC(=O)NCCc1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |TLB:18:19:31:23.29.28,37:20:31:23.29.28|
Show InChI InChI=1S/C33H40N4O4/c1-2-3-12-34-31(39)35-13-10-19-6-8-24-22(15-19)23-17-33(40)26-16-21-7-9-25(38)29-27(21)32(33,30(41-29)28(23)36-24)11-14-37(26)18-20-4-5-20/h6-9,15,20,26,30,36,38,40H,2-5,10-14,16-18H2,1H3,(H2,34,35,39)/t26?,30-,32-,33+/m0/s1
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2.60n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Ability to displace [3H]DPDPE from human recombinant Opioid receptor delta 1 in CHO cells


J Med Chem 46: 314-7 (2003)


Article DOI: 10.1021/jm020997b
BindingDB Entry DOI: 10.7270/Q2PK0GW4
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50136125
PNG
(22-cyclopropylmethyl-7-propylamino(propylimino)met...)
Show SMILES CCCNC(NCCC)=Nc1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |wU:31.35,wD:30.32,16.16,TLB:18:19:31:23.29.28,37:20:31:23.29.28,(7.91,-5,;6.6,-4.18,;6.65,-2.66,;5.34,-1.84,;5.4,-.29,;6.75,.42,;8.06,-.38,;9.41,.34,;10.72,-.47,;4.09,.51,;2.85,-.4,;3.06,-1.96,;1.83,-2.88,;.42,-2.29,;-.97,-2.95,;-2.03,-1.83,;-3.59,-1.85,;-5.1,-2.69,;-6.65,-1.92,;-5.92,-.57,;-6.72,.75,;-5.99,2.1,;-4.45,2.14,;-3.7,3.49,;-2.72,4.67,;-3.24,6.11,;-2.96,7.63,;-4.4,7.11,;-5.09,2.63,;-5.16,.81,;-4.38,-.54,;-3.63,.83,;-2.54,1.93,;-2.09,.86,;-1.3,-.47,;.23,-.75,;1.45,.18,;-8.25,.72,;-9,-.65,;-8.2,-1.97,;-8.94,-3.31,)|
Show InChI InChI=1S/C33H41N5O3/c1-3-12-34-31(35-13-4-2)36-21-8-9-24-22(16-21)23-17-33(40)26-15-20-7-10-25(39)29-27(20)32(33,30(41-29)28(23)37-24)11-14-38(26)18-19-5-6-19/h7-10,16,19,26,30,37,39-40H,3-6,11-15,17-18H2,1-2H3,(H2,34,35,36)/t26?,30-,32-,33+/m0/s1
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2.70n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Binding affinity against cloned human Opioid receptor kappa 1 transfected into chinese hamster ovary cells using [3H]U-69593 as radioligand


J Med Chem 46: 5505-11 (2003)


Article DOI: 10.1021/jm0309203
BindingDB Entry DOI: 10.7270/Q2V69K9X
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50136118
PNG
(22-cyclopropylmethyl-7-[3-hydroxybenzylamino(imino...)
Show SMILES NC(NCc1cccc(O)c1)=Nc1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |w:11.12,TLB:20:21:33:25.31.30,39:22:33:25.31.30|
Show InChI InChI=1S/C34H35N5O4/c35-32(36-16-19-2-1-3-22(40)12-19)37-21-7-8-25-23(14-21)24-15-34(42)27-13-20-6-9-26(41)30-28(20)33(34,31(43-30)29(24)38-25)10-11-39(27)17-18-4-5-18/h1-3,6-9,12,14,18,27,31,38,40-42H,4-5,10-11,13,15-17H2,(H3,35,36,37)/t27?,31-,33-,34+/m0/s1
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2.70n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Binding affinity against cloned human Opioid receptor kappa 1 transfected into chinese hamster ovary cells using [3H]U-69593 as radioligand


J Med Chem 46: 5505-11 (2003)


Article DOI: 10.1021/jm0309203
BindingDB Entry DOI: 10.7270/Q2V69K9X
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50122860
PNG
(1N-{2-[22-cyclopropylmethyl-2,16-dihydroxy-14-oxa-...)
Show SMILES CCC(=O)NCCc1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |TLB:15:16:28:20.26.25,34:17:28:20.26.25|
Show InChI InChI=1S/C31H35N3O4/c1-2-25(36)32-11-9-17-5-7-22-20(13-17)21-15-31(37)24-14-19-6-8-23(35)28-26(19)30(31,29(38-28)27(21)33-22)10-12-34(24)16-18-3-4-18/h5-8,13,18,24,29,33,35,37H,2-4,9-12,14-16H2,1H3,(H,32,36)/t24?,29-,30-,31+/m0/s1
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3.10n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Ability to displace [3H]DPDPE from human recombinant Opioid receptor delta 1 in CHO cells


J Med Chem 46: 314-7 (2003)


Article DOI: 10.1021/jm020997b
BindingDB Entry DOI: 10.7270/Q2PK0GW4
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50136117
PNG
(22-cyclopropylmethyl-7-[4-hydroxybenzylamino(imino...)
Show SMILES NC(NCc1ccc(O)cc1)=Nc1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |w:11.12,TLB:20:21:33:25.31.30,39:22:33:25.31.30|
Show InChI InChI=1S/C34H35N5O4/c35-32(36-16-18-3-7-22(40)8-4-18)37-21-6-9-25-23(14-21)24-15-34(42)27-13-20-5-10-26(41)30-28(20)33(34,31(43-30)29(24)38-25)11-12-39(27)17-19-1-2-19/h3-10,14,19,27,31,38,40-42H,1-2,11-13,15-17H2,(H3,35,36,37)/t27?,31-,33-,34+/m0/s1
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3.30n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Binding affinity against cloned human Opioid receptor kappa 1 transfected into chinese hamster ovary cells using [3H]U-69593 as radioligand


J Med Chem 46: 5505-11 (2003)


Article DOI: 10.1021/jm0309203
BindingDB Entry DOI: 10.7270/Q2V69K9X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50136116
PNG
(7-[2-benzylamino(imino)methylaminoethyl]-22-cyclop...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2ccc(CCNC(=N)NCc4ccccc4)cc2c1C[C@@]35O |TLB:17:18:42:7.13.12,3:4:42:7.13.12|
Show InChI InChI=1S/C36H39N5O3/c37-34(39-19-22-4-2-1-3-5-22)38-14-12-21-8-10-27-25(16-21)26-18-36(43)29-17-24-9-11-28(42)32-30(24)35(36,33(44-32)31(26)40-27)13-15-41(29)20-23-6-7-23/h1-5,8-11,16,23,29,33,40,42-43H,6-7,12-15,17-20H2,(H3,37,38,39)/t29?,33-,35-,36+/m0/s1
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3.5n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Binding affinity against cloned human Opioid receptor mu 1 transfected into chinese hamster ovary cells using [3H]DAMGO as radioligand


J Med Chem 46: 5505-11 (2003)


Article DOI: 10.1021/jm0309203
BindingDB Entry DOI: 10.7270/Q2V69K9X
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50122853
PNG
(7N-phenethyl-22-cyclopropylmethyl-2,16-dihydroxy-1...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2ccc(cc2c1C[C@@]35O)C(=O)NCCc1ccccc1 |TLB:17:18:29:7.13.12,3:4:29:7.13.12|
Show InChI InChI=1S/C35H35N3O4/c39-27-11-9-22-17-28-35(41)18-25-24-16-23(33(40)36-14-12-20-4-2-1-3-5-20)8-10-26(24)37-30(25)32-34(35,29(22)31(27)42-32)13-15-38(28)19-21-6-7-21/h1-5,8-11,16,21,28,32,37,39,41H,6-7,12-15,17-19H2,(H,36,40)/t28?,32-,34-,35+/m0/s1
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3.5n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Ability to displace [3H]DPDPE from human recombinant Opioid receptor delta 1 in CHO cells


J Med Chem 46: 314-7 (2003)


Article DOI: 10.1021/jm020997b
BindingDB Entry DOI: 10.7270/Q2PK0GW4
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50122852
PNG
(1N-{2-[22-cyclopropylmethyl-2,16-dihydroxy-14-oxa-...)
Show SMILES CCCC(=O)NCCc1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |TLB:16:17:29:21.27.26,35:18:29:21.27.26|
Show InChI InChI=1S/C32H37N3O4/c1-2-3-26(37)33-12-10-18-6-8-23-21(14-18)22-16-32(38)25-15-20-7-9-24(36)29-27(20)31(32,30(39-29)28(22)34-23)11-13-35(25)17-19-4-5-19/h6-9,14,19,25,30,34,36,38H,2-5,10-13,15-17H2,1H3,(H,33,37)/t25?,30-,31-,32+/m0/s1
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3.70n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Ability to displace [3H]DPDPE from human recombinant Opioid receptor delta 1 in CHO cells


J Med Chem 46: 314-7 (2003)


Article DOI: 10.1021/jm020997b
BindingDB Entry DOI: 10.7270/Q2PK0GW4
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50136120
PNG
(7-benzylimino(cyclopropylmethylamino)methylamino-2...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2ccc(NC(NCC4CC4)=NCc4ccccc4)cc2c1C[C@@]35O |w:32.37,TLB:17:18:44:7.13.12,3:4:44:7.13.12|
Show InChI InChI=1S/C38H41N5O3/c44-30-13-10-25-16-31-38(45)18-28-27-17-26(41-36(40-20-23-6-7-23)39-19-22-4-2-1-3-5-22)11-12-29(27)42-33(28)35-37(38,32(25)34(30)46-35)14-15-43(31)21-24-8-9-24/h1-5,10-13,17,23-24,31,35,42,44-45H,6-9,14-16,18-21H2,(H2,39,40,41)/t31?,35-,37-,38+/m0/s1
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3.90n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Binding affinity against cloned human Opioid receptor kappa 1 transfected into chinese hamster ovary cells using [3H]U-69593 as radioligand


J Med Chem 46: 5505-11 (2003)


Article DOI: 10.1021/jm0309203
BindingDB Entry DOI: 10.7270/Q2V69K9X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50122851
PNG
(7N-(4-methoxybenzyl)-22-cyclopropylmethyl-2,16-dih...)
Show SMILES COc1ccc(CNC(=O)c2ccc3[nH]c4[C@@H]5Oc6c7c(CC8N(CC9CC9)CC[C@@]57[C@@]8(O)Cc4c3c2)ccc6O)cc1 |TLB:18:19:31:23.29.28,37:20:31:23.29.28|
Show InChI InChI=1S/C35H35N3O5/c1-42-23-8-4-19(5-9-23)17-36-33(40)22-6-10-26-24(14-22)25-16-35(41)28-15-21-7-11-27(39)31-29(21)34(35,32(43-31)30(25)37-26)12-13-38(28)18-20-2-3-20/h4-11,14,20,28,32,37,39,41H,2-3,12-13,15-18H2,1H3,(H,36,40)/t28?,32-,34-,35+/m0/s1
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4.60n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Ability to displace [3H]DAMGO from human recombinant Opioid receptor mu 1 in CHO cells


J Med Chem 46: 314-7 (2003)


Article DOI: 10.1021/jm020997b
BindingDB Entry DOI: 10.7270/Q2PK0GW4
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50136121
PNG
(7-[2-butylamino(butylimino)methylaminoethyl]-22-cy...)
Show SMILES CCCCNC(NCCc1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O)=NCCCC |w:40.48,TLB:17:18:30:22.28.27,36:19:30:22.28.27|
Show InChI InChI=1S/C37H49N5O3/c1-3-5-15-38-35(39-16-6-4-2)40-17-13-23-9-11-28-26(19-23)27-21-37(44)30-20-25-10-12-29(43)33-31(25)36(37,34(45-33)32(27)41-28)14-18-42(30)22-24-7-8-24/h9-12,19,24,30,34,41,43-44H,3-8,13-18,20-22H2,1-2H3,(H2,38,39,40)/t30?,34-,36-,37+/m0/s1
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4.80n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Binding affinity against cloned human Opioid receptor kappa 1 transfected into chinese hamster ovary cells using [3H]U-69593 as radioligand


J Med Chem 46: 5505-11 (2003)


Article DOI: 10.1021/jm0309203
BindingDB Entry DOI: 10.7270/Q2V69K9X
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50122866
PNG
(22-cyclopropylmethyl-7-(4-butylaminocarbonylaminoe...)
Show SMILES CCCCNC(=O)NCCc1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |TLB:18:19:31:23.29.28,37:20:31:23.29.28|
Show InChI InChI=1S/C33H40N4O4/c1-2-3-12-34-31(39)35-13-10-19-6-8-24-22(15-19)23-17-33(40)26-16-21-7-9-25(38)29-27(21)32(33,30(41-29)28(23)36-24)11-14-37(26)18-20-4-5-20/h6-9,15,20,26,30,36,38,40H,2-5,10-14,16-18H2,1H3,(H2,34,35,39)/t26?,30-,32-,33+/m0/s1
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4.80n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Ability to displace [3H]DAMGO from human recombinant Opioid receptor mu 1 in CHO cells


J Med Chem 46: 314-7 (2003)


Article DOI: 10.1021/jm020997b
BindingDB Entry DOI: 10.7270/Q2PK0GW4
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50027093
PNG
(CHEMBL2112373)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)Cc1c2[nH]c2ccc(CCNC(N)=N)cc12)ccc3O |THB:10:9:17:4.5.6|
Show InChI InChI=1S/C29H33N5O3/c30-27(31)32-9-7-15-3-5-20-18(11-15)19-13-29(36)22-12-17-4-6-21(35)25-23(17)28(29,26(37-25)24(19)33-20)8-10-34(22)14-16-1-2-16/h3-6,11,16,22,26,33,35-36H,1-2,7-10,12-14H2,(H4,30,31,32)/t22-,26+,28+,29-/m1/s1
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4.90n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Binding affinity against cloned human Opioid receptor delta 1 transfected into chinese hamster ovary cells using [3H]Cl-DPDPE as radioligand


J Med Chem 46: 5505-11 (2003)


Article DOI: 10.1021/jm0309203
BindingDB Entry DOI: 10.7270/Q2V69K9X
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50136111
PNG
(7-{2-[4-aminobenzylamino(imino)methylamino]ethyl}-...)
Show SMILES Nc1ccc(CNC(=N)NCCc2ccc3[nH]c4[C@@H]5Oc6c7c(CC8N(CC9CC9)CC[C@@]57[C@@]8(O)Cc4c3c2)ccc6O)cc1 |TLB:20:21:33:25.31.30,39:22:33:25.31.30|
Show InChI InChI=1S/C36H40N6O3/c37-24-7-3-21(4-8-24)18-40-34(38)39-13-11-20-5-9-27-25(15-20)26-17-36(44)29-16-23-6-10-28(43)32-30(23)35(36,33(45-32)31(26)41-27)12-14-42(29)19-22-1-2-22/h3-10,15,22,29,33,41,43-44H,1-2,11-14,16-19,37H2,(H3,38,39,40)/t29?,33-,35-,36+/m0/s1
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5.10n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Binding affinity against cloned human Opioid receptor delta 1 transfected into chinese hamster ovary cells using [3H]Cl-DPDPE as radioligand


J Med Chem 46: 5505-11 (2003)


Article DOI: 10.1021/jm0309203
BindingDB Entry DOI: 10.7270/Q2V69K9X
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50122864
PNG
(22-cyclopropylmethyl-7-(2-imino-2-propylaminoethyl...)
Show SMILES CCCNC(=N)Cc1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |TLB:15:16:28:20.26.25,34:17:28:20.26.25|
Show InChI InChI=1S/C31H36N4O3/c1-2-10-33-25(32)13-18-5-7-22-20(12-18)21-15-31(37)24-14-19-6-8-23(36)28-26(19)30(31,29(38-28)27(21)34-22)9-11-35(24)16-17-3-4-17/h5-8,12,17,24,29,34,36-37H,2-4,9-11,13-16H2,1H3,(H2,32,33)/t24?,29-,30-,31+/m0/s1
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5.30n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Ability to displace [3H]DPDPE from human recombinant Opioid receptor delta 1 in CHO cells


J Med Chem 46: 314-7 (2003)


Article DOI: 10.1021/jm020997b
BindingDB Entry DOI: 10.7270/Q2PK0GW4
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50122858
PNG
(22-cyclopropylmethyl-7-(2-heptylamino-2-iminoethyl...)
Show SMILES CCCCCCCNC(=N)Cc1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |TLB:19:20:32:24.30.29,38:21:32:24.30.29|
Show InChI InChI=1S/C35H44N4O3/c1-2-3-4-5-6-14-37-29(36)17-22-9-11-26-24(16-22)25-19-35(41)28-18-23-10-12-27(40)32-30(23)34(35,33(42-32)31(25)38-26)13-15-39(28)20-21-7-8-21/h9-12,16,21,28,33,38,40-41H,2-8,13-15,17-20H2,1H3,(H2,36,37)/t28?,33-,34-,35+/m0/s1
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5.60n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Ability to displace [3H]U-69593 from human recombinant Opioid receptor kappa 1 in CHO cells


J Med Chem 46: 314-7 (2003)


Article DOI: 10.1021/jm020997b
BindingDB Entry DOI: 10.7270/Q2PK0GW4
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
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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5.70n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Ability to displace [3H]DPDPE from human recombinant Opioid receptor delta 1 in CHO cells


J Med Chem 46: 314-7 (2003)


Article DOI: 10.1021/jm020997b
BindingDB Entry DOI: 10.7270/Q2PK0GW4
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50027093
PNG
(CHEMBL2112373)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)Cc1c2[nH]c2ccc(CCNC(N)=N)cc12)ccc3O |THB:10:9:17:4.5.6|
Show InChI InChI=1S/C29H33N5O3/c30-27(31)32-9-7-15-3-5-20-18(11-15)19-13-29(36)22-12-17-4-6-21(35)25-23(17)28(29,26(37-25)24(19)33-20)8-10-34(22)14-16-1-2-16/h3-6,11,16,22,26,33,35-36H,1-2,7-10,12-14H2,(H4,30,31,32)/t22-,26+,28+,29-/m1/s1
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5.70n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Binding affinity against cloned human Opioid receptor mu 1 transfected into chinese hamster ovary cells using [3H]DAMGO as radioligand


J Med Chem 46: 5505-11 (2003)


Article DOI: 10.1021/jm0309203
BindingDB Entry DOI: 10.7270/Q2V69K9X
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
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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5.70n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Binding affinity against cloned human Opioid receptor delta 1 transfected into chinese hamster ovary cells using [3H]Cl-DPDPE as radioligand


J Med Chem 46: 5505-11 (2003)


Article DOI: 10.1021/jm0309203
BindingDB Entry DOI: 10.7270/Q2V69K9X
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50122867
PNG
(7N-(4-phenylbutyl)-22-cyclopropylmethyl-2,16-dihyd...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2ccc(cc2c1C[C@@]35O)C(=O)NCCCCc1ccccc1 |TLB:17:18:29:7.13.12,3:4:29:7.13.12|
Show InChI InChI=1S/C37H39N3O4/c41-29-14-12-24-19-30-37(43)20-27-26-18-25(35(42)38-16-5-4-8-22-6-2-1-3-7-22)11-13-28(26)39-32(27)34-36(37,31(24)33(29)44-34)15-17-40(30)21-23-9-10-23/h1-3,6-7,11-14,18,23,30,34,39,41,43H,4-5,8-10,15-17,19-21H2,(H,38,42)/t30?,34-,36-,37+/m0/s1
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6.20n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Ability to displace [3H]U-69593 from human recombinant Opioid receptor kappa 1 in CHO cells


J Med Chem 46: 314-7 (2003)


Article DOI: 10.1021/jm020997b
BindingDB Entry DOI: 10.7270/Q2PK0GW4
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50122866
PNG
(22-cyclopropylmethyl-7-(4-butylaminocarbonylaminoe...)
Show SMILES CCCCNC(=O)NCCc1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |TLB:18:19:31:23.29.28,37:20:31:23.29.28|
Show InChI InChI=1S/C33H40N4O4/c1-2-3-12-34-31(39)35-13-10-19-6-8-24-22(15-19)23-17-33(40)26-16-21-7-9-25(38)29-27(21)32(33,30(41-29)28(23)36-24)11-14-37(26)18-20-4-5-20/h6-9,15,20,26,30,36,38,40H,2-5,10-14,16-18H2,1H3,(H2,34,35,39)/t26?,30-,32-,33+/m0/s1
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6.30n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Ability to displace [3H]U-69593 from human recombinant Opioid receptor kappa 1 in CHO cells


J Med Chem 46: 314-7 (2003)


Article DOI: 10.1021/jm020997b
BindingDB Entry DOI: 10.7270/Q2PK0GW4
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50136121
PNG
(7-[2-butylamino(butylimino)methylaminoethyl]-22-cy...)
Show SMILES CCCCNC(NCCc1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O)=NCCCC |w:40.48,TLB:17:18:30:22.28.27,36:19:30:22.28.27|
Show InChI InChI=1S/C37H49N5O3/c1-3-5-15-38-35(39-16-6-4-2)40-17-13-23-9-11-28-26(19-23)27-21-37(44)30-20-25-10-12-29(43)33-31(25)36(37,34(45-33)32(27)41-28)14-18-42(30)22-24-7-8-24/h9-12,19,24,30,34,41,43-44H,3-8,13-18,20-22H2,1-2H3,(H2,38,39,40)/t30?,34-,36-,37+/m0/s1
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6.70n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Binding affinity against cloned human Opioid receptor delta 1 transfected into chinese hamster ovary cells using [3H]Cl-DPDPE as radioligand


J Med Chem 46: 5505-11 (2003)


Article DOI: 10.1021/jm0309203
BindingDB Entry DOI: 10.7270/Q2V69K9X
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50136110
PNG
(7-butylamino(butylimino)methylamino-22-cyclopropyl...)
Show SMILES CCCCNC(NCCCC)=Nc1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |wU:33.37,wD:32.34,18.18,TLB:20:21:33:25.31.30,39:22:33:25.31.30,(11.8,-7.29,;11.85,-5.76,;10.54,-4.94,;10.59,-3.4,;9.28,-2.59,;9.35,-1.06,;10.7,-.33,;12.01,-1.14,;13.36,-.4,;14.67,-1.24,;16.02,-.51,;8.04,-.24,;6.81,-1.17,;7.01,-2.71,;5.79,-3.64,;4.37,-3.04,;2.98,-3.71,;1.92,-2.57,;.37,-2.59,;-1.14,-3.45,;-2.7,-2.68,;-1.95,-1.33,;-2.77,-.01,;-2.03,1.34,;-.48,1.39,;.26,2.74,;1.24,3.91,;.72,5.35,;1.01,6.87,;-.43,6.35,;-1.13,1.88,;-1.2,.05,;-.42,-1.29,;.33,.07,;1.41,1.17,;1.87,.11,;2.66,-1.22,;4.18,-1.51,;5.39,-.58,;-4.29,-.05,;-5.03,-1.41,;-4.23,-2.71,;-4.98,-4.06,)|
Show InChI InChI=1S/C35H45N5O3/c1-3-5-14-36-33(37-15-6-4-2)38-23-10-11-26-24(18-23)25-19-35(42)28-17-22-9-12-27(41)31-29(22)34(35,32(43-31)30(25)39-26)13-16-40(28)20-21-7-8-21/h9-12,18,21,28,32,39,41-42H,3-8,13-17,19-20H2,1-2H3,(H2,36,37,38)/t28?,32-,34-,35+/m0/s1
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7n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Binding affinity against cloned human Opioid receptor kappa 1 transfected into chinese hamster ovary cells using [3H]U-69593 as radioligand


J Med Chem 46: 5505-11 (2003)


Article DOI: 10.1021/jm0309203
BindingDB Entry DOI: 10.7270/Q2V69K9X
More data for this
Ligand-Target Pair
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