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Compile Data Set for Download or QSAR

Found 383 hits with Last Name = 'brandt' and Initial = 'w'   
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
Cholinesterase


(Homo sapiens (Human))
BDBM50234795
PNG
(CHEMBL4089082)
Show SMILES [H][C@]12NCC[C@@]1(C)c1cc(OC(=O)Nc3ccc(cc3)C(C)C)ccc1N2 |r|
Show InChI InChI=1S/C21H25N3O2/c1-13(2)14-4-6-15(7-5-14)23-20(25)26-16-8-9-18-17(12-16)21(3)10-11-22-19(21)24-18/h4-9,12-13,19,22,24H,10-11H2,1-3H3,(H,23,25)/t19-,21+/m1/s1
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0.131n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate by Ellman's method


Eur J Med Chem 126: 652-668 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.056
BindingDB Entry DOI: 10.7270/Q2X0698K
More data for this
Ligand-Target Pair
Kappa-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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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
Kappa-type opioid receptor


(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
Kappa-type opioid receptor


(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
Kappa-type opioid receptor


(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
Kappa-type opioid receptor


(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
Kappa-type opioid receptor


(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
Kappa-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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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
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50041142
PNG
((S)-2-Amino-N-((5S,8S,16aR)-5-benzyl-4,7,13,16-tet...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCCNC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
Show InChI InChI=1S/C30H38N6O6/c31-22(16-20-10-12-21(37)13-11-20)27(39)34-23-8-4-14-32-26(38)18-33-29(41)25-9-5-15-36(25)30(42)24(35-28(23)40)17-19-6-2-1-3-7-19/h1-3,6-7,10-13,22-25,37H,4-5,8-9,14-18,31H2,(H,32,38)(H,33,41)(H,34,39)(H,35,40)/t22-,23-,24-,25+/m0/s1
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0.880n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Binding affinity for mu opioid receptors by displacement of [3H]-DAMGO from rat brain membrane binding site


J Med Chem 37: 1136-44 (1994)


BindingDB Entry DOI: 10.7270/Q22Z1650
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(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
Kappa-type opioid receptor


(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
Kappa-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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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
Kappa-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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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
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50041146
PNG
((S)-2-Amino-3-(4-hydroxy-phenyl)-N-[(5S,8R,16aR)-5...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCNC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
Show InChI InChI=1S/C32H39N7O6/c33-23(15-19-9-11-21(40)12-10-19)29(42)37-25-7-3-13-34-28(41)18-36-31(44)27-8-4-14-39(27)32(45)26(38-30(25)43)16-20-17-35-24-6-2-1-5-22(20)24/h1-2,5-6,9-12,17,23,25-27,35,40H,3-4,7-8,13-16,18,33H2,(H,34,41)(H,36,44)(H,37,42)(H,38,43)/t23-,25+,26-,27+/m0/s1
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2.10n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Binding affinity for mu opioid receptors by displacement of [3H]-DAMGO from rat brain membrane binding site


J Med Chem 37: 1136-44 (1994)


BindingDB Entry DOI: 10.7270/Q22Z1650
More data for this
Ligand-Target Pair
Kappa-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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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
Kappa-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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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
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


(Rattus norvegicus (rat))
BDBM50001465
PNG
((S)-2-[(S)-2-(2-{2-[(S)-2-Amino-3-(4-hydroxy-pheny...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40)/t21-,22-,23-/m0/s1
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2.5n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Binding affinity for delta opioid receptors was determined by displacement of [3H]DSLET from rat brain membrane binding site


J Med Chem 37: 1136-44 (1994)


BindingDB Entry DOI: 10.7270/Q22Z1650
More data for this
Ligand-Target Pair
Glutaminyl-peptide cyclotransferase


(Homo sapiens (Human))
BDBM50299858
PNG
(1-(3,4-Dimethoxyphenyl)-N-(3-(5-methyl-1H-imidazol...)
Show SMILES COc1ccc(cc1OC)C1(CC1)C(=S)NCCCn1cncc1C
Show InChI InChI=1S/C19H25N3O2S/c1-14-12-20-13-22(14)10-4-9-21-18(25)19(7-8-19)15-5-6-16(23-2)17(11-15)24-3/h5-6,11-13H,4,7-10H2,1-3H3,(H,21,25)
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2.60n/an/an/an/an/an/an/an/a



Probiodrug AG

Curated by ChEMBL


Assay Description
Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coupled enzyme assay


J Med Chem 52: 7069-80 (2009)


Article DOI: 10.1021/jm900969p
BindingDB Entry DOI: 10.7270/Q2Q2409C
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
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50041148
PNG
((S)-2-Amino-3-(4-hydroxy-phenyl)-N-((5S,8S,13aR)-5...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCCNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
Show InChI InChI=1S/C32H37N5O5/c33-25(18-20-10-13-24(38)14-11-20)29(39)35-26-7-3-15-34-31(41)28-8-4-16-37(28)32(42)27(36-30(26)40)19-21-9-12-22-5-1-2-6-23(22)17-21/h1-2,5-6,9-14,17,25-28,38H,3-4,7-8,15-16,18-19,33H2,(H,34,41)(H,35,39)(H,36,40)/t25-,26-,27-,28+/m0/s1
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2.70n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Binding affinity for mu opioid receptors by displacement of [3H]-DAMGO from rat brain membrane binding site


J Med Chem 37: 1136-44 (1994)


BindingDB Entry DOI: 10.7270/Q22Z1650
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50041144
PNG
((S)-2-Amino-N-((5S,8S)-5-benzyl-4,7,13,16-tetraoxo...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C37H39N5O5/c38-30(19-26-15-17-29(43)18-16-26)37(47)42-23-28-14-8-7-13-27(28)22-33(42)36(46)41-32(21-25-11-5-2-6-12-25)35(45)40-31(34(39)44)20-24-9-3-1-4-10-24/h1-18,30-33,43H,19-23,38H2,(H2,39,44)(H,40,45)(H,41,46)/t30-,31-,32-,33-/m0/s1
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3n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Binding affinity for mu opioid receptors by displacement of [3H]-DAMGO from rat brain membrane binding site


J Med Chem 37: 1136-44 (1994)


BindingDB Entry DOI: 10.7270/Q22Z1650
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))
BDBM50041144
PNG
((S)-2-Amino-N-((5S,8S)-5-benzyl-4,7,13,16-tetraoxo...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C37H39N5O5/c38-30(19-26-15-17-29(43)18-16-26)37(47)42-23-28-14-8-7-13-27(28)22-33(42)36(46)41-32(21-25-11-5-2-6-12-25)35(45)40-31(34(39)44)20-24-9-3-1-4-10-24/h1-18,30-33,43H,19-23,38H2,(H2,39,44)(H,40,45)(H,41,46)/t30-,31-,32-,33-/m0/s1
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3n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Binding affinity for delta opioid receptors was determined by displacement of [3H]DSLET from rat brain membrane binding site


J Med Chem 37: 1136-44 (1994)


BindingDB Entry DOI: 10.7270/Q22Z1650
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
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50041141
PNG
((S)-2-Amino-3-(4-hydroxy-phenyl)-N-((5S,8R,16aR)-5...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCNC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cccc3ccccc23)NC1=O
Show InChI InChI=1S/C34H40N6O6/c35-26(18-21-12-14-24(41)15-13-21)31(43)38-27-10-4-16-36-30(42)20-37-33(45)29-11-5-17-40(29)34(46)28(39-32(27)44)19-23-8-3-7-22-6-1-2-9-25(22)23/h1-3,6-9,12-15,26-29,41H,4-5,10-11,16-20,35H2,(H,36,42)(H,37,45)(H,38,43)(H,39,44)/t26-,27+,28-,29+/m0/s1
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3.40n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Binding affinity for mu opioid receptors by displacement of [3H]-DAMGO from rat brain membrane binding site


J Med Chem 37: 1136-44 (1994)


BindingDB Entry DOI: 10.7270/Q22Z1650
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
Delta-type opioid receptor


(Rattus norvegicus (rat))
BDBM50041145
PNG
((S)-2-Amino-3-(4-hydroxy-phenyl)-N-((5S,8S)-5-naph...)
Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=O)CNC2=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C30H38N6O6/c31-22(16-20-10-12-21(37)13-11-20)27(39)34-23-8-4-14-32-26(38)18-33-29(41)25-9-5-15-36(25)30(42)24(35-28(23)40)17-19-6-2-1-3-7-19/h1-3,6-7,10-13,22-25,37H,4-5,8-9,14-18,31H2,(H,32,38)(H,33,41)(H,34,39)(H,35,40)/t22-,23+,24-,25-/m0/s1
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3.99n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Binding affinity for delta opioid receptors was determined by displacement of [3H]DSLET from rat brain membrane binding site


J Med Chem 37: 1136-44 (1994)


BindingDB Entry DOI: 10.7270/Q22Z1650
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50041145
PNG
((S)-2-Amino-3-(4-hydroxy-phenyl)-N-((5S,8S)-5-naph...)
Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=O)CNC2=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C30H38N6O6/c31-22(16-20-10-12-21(37)13-11-20)27(39)34-23-8-4-14-32-26(38)18-33-29(41)25-9-5-15-36(25)30(42)24(35-28(23)40)17-19-6-2-1-3-7-19/h1-3,6-7,10-13,22-25,37H,4-5,8-9,14-18,31H2,(H,32,38)(H,33,41)(H,34,39)(H,35,40)/t22-,23+,24-,25-/m0/s1
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3.99n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Binding affinity for mu opioid receptors by displacement of [3H]-DAMGO from rat brain membrane binding site


J Med Chem 37: 1136-44 (1994)


BindingDB Entry DOI: 10.7270/Q22Z1650
More data for this
Ligand-Target Pair
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
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))
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
Kappa-type opioid receptor


(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
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50041143
PNG
((S)-2-Amino-3-(4-hydroxy-phenyl)-N-((5S,8S,16aR)-5...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCCNC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
Show InChI InChI=1S/C34H40N6O6/c35-26(18-21-10-13-25(41)14-11-21)31(43)38-27-7-3-15-36-30(42)20-37-33(45)29-8-4-16-40(29)34(46)28(39-32(27)44)19-22-9-12-23-5-1-2-6-24(23)17-22/h1-2,5-6,9-14,17,26-29,41H,3-4,7-8,15-16,18-20,35H2,(H,36,42)(H,37,45)(H,38,43)(H,39,44)/t26-,27-,28-,29+/m0/s1
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5.90n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Binding affinity for mu opioid receptors by displacement of [3H]-DAMGO from rat brain membrane binding site


J Med Chem 37: 1136-44 (1994)


BindingDB Entry DOI: 10.7270/Q22Z1650
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(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
Glutaminyl-peptide cyclotransferase


(Homo sapiens (Human))
BDBM50299853
PNG
(1-(3,4-Dimethoxyphenyl)-3-(3-(5-methyl-1H-imidazol...)
Show SMILES COc1ccc(NC(=S)NCCCn2cncc2C)cc1OC
Show InChI InChI=1S/C16H22N4O2S/c1-12-10-17-11-20(12)8-4-7-18-16(23)19-13-5-6-14(21-2)15(9-13)22-3/h5-6,9-11H,4,7-8H2,1-3H3,(H2,18,19,23)
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6.30n/an/an/an/an/an/an/an/a



Probiodrug AG

Curated by ChEMBL


Assay Description
Inhibition of human glutaminyl cyclase expressed in Pichia pastoris by pGAP coupled enzyme assay


J Med Chem 52: 7069-80 (2009)


Article DOI: 10.1021/jm900969p
BindingDB Entry DOI: 10.7270/Q2Q2409C
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kappa-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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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
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50041149
PNG
((S)-2-Amino-3-(4-hydroxy-phenyl)-N-((5R,8R,15aS)-5...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCNC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc3ccccc3c2)NC1=O
Show InChI InChI=1S/C33H38N6O6/c34-25(17-20-8-11-24(40)12-9-20)30(42)37-26-13-14-35-29(41)19-36-32(44)28-6-3-15-39(28)33(45)27(38-31(26)43)18-21-7-10-22-4-1-2-5-23(22)16-21/h1-2,4-5,7-12,16,25-28,40H,3,6,13-15,17-19,34H2,(H,35,41)(H,36,44)(H,37,42)(H,38,43)/t25-,26+,27+,28-/m0/s1
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6.40n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Binding affinity for mu opioid receptors by displacement of [3H]-DAMGO from rat brain membrane binding site


J Med Chem 37: 1136-44 (1994)


BindingDB Entry DOI: 10.7270/Q22Z1650
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(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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7.30n/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
Delta-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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7.40n/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))
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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7.70n/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
Kappa-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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8.10n/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
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50001465
PNG
((S)-2-[(S)-2-(2-{2-[(S)-2-Amino-3-(4-hydroxy-pheny...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40)/t21-,22-,23-/m0/s1
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9.40n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Binding affinity for mu opioid receptors by displacement of [3H]-DAMGO from rat brain membrane binding site


J Med Chem 37: 1136-44 (1994)


BindingDB Entry DOI: 10.7270/Q22Z1650
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))
BDBM50041146
PNG
((S)-2-Amino-3-(4-hydroxy-phenyl)-N-[(5S,8R,16aR)-5...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCNC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
Show InChI InChI=1S/C32H39N7O6/c33-23(15-19-9-11-21(40)12-10-19)29(42)37-25-7-3-13-34-28(41)18-36-31(44)27-8-4-14-39(27)32(45)26(38-30(25)43)16-20-17-35-24-6-2-1-5-22(20)24/h1-2,5-6,9-12,17,23,25-27,35,40H,3-4,7-8,13-16,18,33H2,(H,34,41)(H,36,44)(H,37,42)(H,38,43)/t23-,25+,26-,27+/m0/s1
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10n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Binding affinity for delta opioid receptors was determined by displacement of [3H]DSLET from rat brain membrane binding site


J Med Chem 37: 1136-44 (1994)


BindingDB Entry DOI: 10.7270/Q22Z1650
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM50234798
PNG
(CHEMBL4091899)
Show SMILES [H][C@]1(CC[C@@]2(CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@]5([H])CC[C@@]34C)[C@@]12[H])C(=O)OCc1ccccc1)[C@@H](C)N |r|
Show InChI InChI=1S/C38H57NO4/c1-24(39)27-15-20-38(33(41)42-23-26-11-9-8-10-12-26)22-21-36(6)28(32(27)38)13-14-30-35(5)18-17-31(43-25(2)40)34(3,4)29(35)16-19-37(30,36)7/h8-12,24,27-32H,13-23,39H2,1-7H3/t24-,27+,28-,29+,30-,31+,32-,35+,36-,37-,38+/m1/s1
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10n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition meas...


Eur J Med Chem 126: 652-668 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.056
BindingDB Entry DOI: 10.7270/Q2X0698K
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50122868
PNG
(7N-benzyl-22-cyclopropylmethyl-2,16-dihydroxy-14-o...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2ccc(cc2c1C[C@@]35O)C(=O)NCc1ccccc1 |TLB:17:18:29:7.13.12,3:4:29:7.13.12|
Show InChI InChI=1S/C34H33N3O4/c38-26-11-9-21-15-27-34(40)16-24-23-14-22(32(39)35-17-19-4-2-1-3-5-19)8-10-25(23)36-29(24)31-33(34,28(21)30(26)41-31)12-13-37(27)18-20-6-7-20/h1-5,8-11,14,20,27,31,36,38,40H,6-7,12-13,15-18H2,(H,35,39)/t27?,31-,33-,34+/m0/s1
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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
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50122868
PNG
(7N-benzyl-22-cyclopropylmethyl-2,16-dihydroxy-14-o...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2ccc(cc2c1C[C@@]35O)C(=O)NCc1ccccc1 |TLB:17:18:29:7.13.12,3:4:29:7.13.12|
Show InChI InChI=1S/C34H33N3O4/c38-26-11-9-21-15-27-34(40)16-24-23-14-22(32(39)35-17-19-4-2-1-3-5-19)8-10-25(23)36-29(24)31-33(34,28(21)30(26)41-31)12-13-37(27)18-20-6-7-20/h1-5,8-11,14,20,27,31,36,38,40H,6-7,12-13,15-18H2,(H,35,39)/t27?,31-,33-,34+/m0/s1
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11n/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
Kappa-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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12n/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
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