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Compile Data Set for Download or QSAR

Found 3466 hits with Last Name = 'harris' and Initial = 'l'   
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
Leukocyte elastase


(Homo sapiens (Human))
BDBM50118030
PNG
(4-(5-Cyclopropylaminomethyl-pyrazine-2-carbonyl)-3...)
Show SMILES CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)c2cnc(CNC3CC3)cn2)N(C1=O)S(C)(=O)=O
Show InChI InChI=1S/C19H27N5O4S/c1-11(2)16-17-15(24(19(16)26)29(3,27)28)6-7-23(17)18(25)14-10-21-13(9-22-14)8-20-12-4-5-12/h9-12,15-17,20H,4-8H2,1-3H3/t15-,16+,17-/m1/s1
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0.0140n/an/an/an/an/an/an/an/a



GSK

Curated by ChEMBL


Assay Description
The compound was evaluated for its binding affinity towards human neutrophil elastase (HNE)


J Med Chem 45: 3878-90 (2002)


BindingDB Entry DOI: 10.7270/Q2HM596S
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50127165
PNG
(10-hydroxy-17-methoxy-4,13-dimethyl-(13R,17S)-12-o...)
Show SMILES CO[C@]12CCC(=O)[C@]3(C)Oc4c5c(CC1N(C)CC[C@@]235)ccc4O |THB:10:11:2:15.18.17,20:12:2:15.18.17|
Show InChI InChI=1S/C19H23NO4/c1-17-14(22)6-7-19(23-3)13-10-11-4-5-12(21)16(24-17)15(11)18(17,19)8-9-20(13)2/h4-5,13,21H,6-10H2,1-3H3/t13?,17-,18-,19+/m0/s1
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0.0230n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
In vitro binding affinity at opioid receptor mu 1 was determined in C6 rat glioma cells using [3H]DAMGO


J Med Chem 46: 1758-63 (2003)


Article DOI: 10.1021/jm021118o
BindingDB Entry DOI: 10.7270/Q2V125JQ
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM21864
PNG
((21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazahep...)
Show SMILES [H][C@@]12Cc3ccc(O)c4OC5c6[nH]c7ccccc7c6CC1(O)C5(CCN2CC1CC1)c34 |THB:27:26:21:31.2.3|
Show InChI InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20-,24?,25?,26?/m0/s1
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0.0400n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to displace [3H]p-CI-DPDPE in C6 glioma cells expressing the cloned Opioid receptor delta 1


Bioorg Med Chem Lett 10: 2449-51 (2001)


BindingDB Entry DOI: 10.7270/Q20K2939
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50248793
PNG
(17-Cyclopropylmethyl-3,14beta-dihydroxy-4,5alpha-e...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)\C=C\c1ccccc1 |r|
Show InChI InChI=1S/C29H32N2O4/c32-22-10-9-20-16-23-29(34)13-12-21(30-24(33)11-8-18-4-2-1-3-5-18)27-28(29,25(20)26(22)35-27)14-15-31(23)17-19-6-7-19/h1-5,8-11,19,21,23,27,32,34H,6-7,12-17H2,(H,30,33)/b11-8+/t21-,23-,27+,28+,29-/m1/s1
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0.0430n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane by liquid scintillation and luminescence counter


J Med Chem 52: 1546-52 (2009)


Article DOI: 10.1021/jm8015552
BindingDB Entry DOI: 10.7270/Q2513Z24
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50248825
PNG
((2E)-3-(2-chlorophenyl)-N-[(1S,5R,13R,14R,17S)-4-(...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)\C=C\c1ccccc1Cl |r|
Show InChI InChI=1S/C29H31ClN2O4/c30-20-4-2-1-3-18(20)8-10-24(34)31-21-11-12-29(35)23-15-19-7-9-22(33)26-25(19)28(29,27(21)36-26)13-14-32(23)16-17-5-6-17/h1-4,7-10,17,21,23,27,33,35H,5-6,11-16H2,(H,31,34)/b10-8+/t21-,23-,27+,28+,29-/m1/s1
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0.0790n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membrane by liquid scintillation and luminescence counter


J Med Chem 52: 1546-52 (2009)


Article DOI: 10.1021/jm8015552
BindingDB Entry DOI: 10.7270/Q2513Z24
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50127167
PNG
(10-hydroxy-17-(3-phenylpropoxy)-4-tetrahydro-2-fur...)
Show SMILES Oc1ccc2CC3N(CC4CCCO4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35OCCCc1ccccc1 |TLB:3:4:25:7.15.14,19:20:25:7.15.14|
Show InChI InChI=1S/C30H35NO5/c32-23-11-10-21-18-25-30(35-17-4-8-20-6-2-1-3-7-20)13-12-24(33)28-29(30,26(21)27(23)36-28)14-15-31(25)19-22-9-5-16-34-22/h1-3,6-7,10-11,22,25,28,32H,4-5,8-9,12-19H2/t22?,25?,28-,29-,30+/m0/s1
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0.0800n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
In vitro binding affinity at opioid receptor kappa 1 was determined in human CHO cells using [3H]U-69593


J Med Chem 46: 1758-63 (2003)


Article DOI: 10.1021/jm021118o
BindingDB Entry DOI: 10.7270/Q2V125JQ
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50248826
PNG
((2E)-N-[(1S,5R,13R,14R,17S)-4-(cyclopropylmethyl)-...)
Show SMILES COc1ccccc1\C=C\C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45 |r|
Show InChI InChI=1S/C30H34N2O5/c1-36-23-5-3-2-4-19(23)9-11-25(34)31-21-12-13-30(35)24-16-20-8-10-22(33)27-26(20)29(30,28(21)37-27)14-15-32(24)17-18-6-7-18/h2-5,8-11,18,21,24,28,33,35H,6-7,12-17H2,1H3,(H,31,34)/b11-9+/t21-,24-,28+,29+,30-/m1/s1
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0.0850n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membrane by liquid scintillation and luminescence counter


J Med Chem 52: 1546-52 (2009)


Article DOI: 10.1021/jm8015552
BindingDB Entry DOI: 10.7270/Q2513Z24
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50127162
PNG
(10-hydroxy-17-(3-phenylpropoxy)-4-propyl-(13R,17S)...)
Show SMILES CCCN1CC[C@@]23[C@H]4Oc5c2c(CC1[C@@]3(CCC4=O)OCCCc1ccccc1)ccc5O |TLB:9:10:14:3.5.4,29:11:14:3.5.4|
Show InChI InChI=1S/C28H33NO4/c1-2-15-29-16-14-27-24-20-10-11-21(30)25(24)33-26(27)22(31)12-13-28(27,23(29)18-20)32-17-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-11,23,26,30H,2,6,9,12-18H2,1H3/t23?,26-,27-,28+/m0/s1
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0.0900n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
In vitro binding affinity at opioid receptor mu 1 was determined in C6 rat glioma cells using [3H]DAMGO


J Med Chem 46: 1758-63 (2003)


Article DOI: 10.1021/jm021118o
BindingDB Entry DOI: 10.7270/Q2V125JQ
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50127167
PNG
(10-hydroxy-17-(3-phenylpropoxy)-4-tetrahydro-2-fur...)
Show SMILES Oc1ccc2CC3N(CC4CCCO4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35OCCCc1ccccc1 |TLB:3:4:25:7.15.14,19:20:25:7.15.14|
Show InChI InChI=1S/C30H35NO5/c32-23-11-10-21-18-25-30(35-17-4-8-20-6-2-1-3-7-20)13-12-24(33)28-29(30,26(21)27(23)36-28)14-15-31(25)19-22-9-5-16-34-22/h1-3,6-7,10-11,22,25,28,32H,4-5,8-9,12-19H2/t22?,25?,28-,29-,30+/m0/s1
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0.0900n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
In vitro binding affinity at opioid receptor delta 1 was determined in C6 rat glioma cells using [3H]Ile5,6 deltorphin II


J Med Chem 46: 1758-63 (2003)


Article DOI: 10.1021/jm021118o
BindingDB Entry DOI: 10.7270/Q2V125JQ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50191633
PNG
((3S)-3-{(cyclopropylmethyl)[3-(5-fluoro-1H-indol-3...)
Show SMILES NC(=O)c1ccc(F)c2OC[C@H](Cc12)N(CCCc1c[nH]c2ccc(F)cc12)CC1CC1
Show InChI InChI=1S/C25H27F2N3O2/c26-17-5-8-23-20(10-17)16(12-29-23)2-1-9-30(13-15-3-4-15)18-11-21-19(25(28)31)6-7-22(27)24(21)32-14-18/h5-8,10,12,15,18,29H,1-4,9,11,13-14H2,(H2,28,31)/t18-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in CHO cells


J Med Chem 49: 4785-9 (2006)


Article DOI: 10.1021/jm060218h
BindingDB Entry DOI: 10.7270/Q261114D
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50243232
PNG
(CHEMBL486232 | GNF-PF-5434 | N-((S)-4-methyl-1-oxo...)
Show SMILES CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](CCc1ccccc1)C=CS(=O)(=O)c1ccccc1 |r,w:27.29|
Show InChI InChI=1S/C28H37N3O5S/c1-22(2)21-26(30-28(33)31-16-18-36-19-17-31)27(32)29-24(14-13-23-9-5-3-6-10-23)15-20-37(34,35)25-11-7-4-8-12-25/h3-12,15,20,22,24,26H,13-14,16-19,21H2,1-2H3,(H,29,32)(H,30,33)/t24-,26-/m0/s1
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<0.100n/an/an/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation (GNF)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S by fluorescence assay


Bioorg Med Chem 17: 1064-70 (2009)


Article DOI: 10.1016/j.bmc.2008.02.002
BindingDB Entry DOI: 10.7270/Q20R9P6K
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50034332
PNG
((3aS,9bS)-3-Propyl-2,3,3a,4,5,9b-hexahydro-1H-benz...)
Show SMILES CCCN1CC[C@@H]2[C@@H]1CCc1cccc(O)c21
Show InChI InChI=1S/C15H21NO/c1-2-9-16-10-8-12-13(16)7-6-11-4-3-5-14(17)15(11)12/h3-5,12-13,17H,2,6-10H2,1H3/t12-,13+/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Arris Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Tested for activity against 5-hydroxytryptamine 1A receptor from bovine hippocampus


J Med Chem 38: 1295-308 (1995)


BindingDB Entry DOI: 10.7270/Q2CJ8CJ9
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50248795
PNG
((2E)-N-[(1S,5R,13R,14R,17S)-4-(cyclopropylmethyl)-...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)\C=C\c1cccc(c1)[N+]([O-])=O |r|
Show InChI InChI=1S/C29H31N3O6/c33-22-8-7-19-15-23-29(35)11-10-21(30-24(34)9-6-17-2-1-3-20(14-17)32(36)37)27-28(29,25(19)26(22)38-27)12-13-31(23)16-18-4-5-18/h1-3,6-9,14,18,21,23,27,33,35H,4-5,10-13,15-16H2,(H,30,34)/b9-6+/t21-,23-,27+,28+,29-/m1/s1
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0.110n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membrane by liquid scintillation and luminescence counter


J Med Chem 52: 1546-52 (2009)


Article DOI: 10.1021/jm8015552
BindingDB Entry DOI: 10.7270/Q2513Z24
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50127163
PNG
(4-allyl-10-hydroxy-17-(3-phenylpropoxy)-(13R,17S)-...)
Show SMILES Oc1ccc2CC3N(CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35OCCCc1ccccc1 |TLB:16:17:22:7.12.11,3:4:22:7.12.11|
Show InChI InChI=1S/C28H31NO4/c1-2-15-29-16-14-27-24-20-10-11-21(30)25(24)33-26(27)22(31)12-13-28(27,23(29)18-20)32-17-6-9-19-7-4-3-5-8-19/h2-5,7-8,10-11,23,26,30H,1,6,9,12-18H2/t23?,26-,27-,28+/m0/s1
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0.110n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
In vitro binding affinity at opioid receptor kappa 1 was determined in human CHO cells using [3H]U-69593


J Med Chem 46: 1758-63 (2003)


Article DOI: 10.1021/jm021118o
BindingDB Entry DOI: 10.7270/Q2V125JQ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50248828
PNG
(14beta-Allyloxy-17-cyclopropylmethyl-4,5alpha-epox...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35OCC=C)NC(=O)\C=C\c1ccccc1 |r|
Show InChI InChI=1S/C32H36N2O4/c1-2-18-37-32-15-14-24(33-27(36)13-10-21-6-4-3-5-7-21)30-31(32)16-17-34(20-22-8-9-22)26(32)19-23-11-12-25(35)29(38-30)28(23)31/h2-7,10-13,22,24,26,30,35H,1,8-9,14-20H2,(H,33,36)/b13-10+/t24-,26-,30+,31+,32-/m1/s1
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0.120n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane by liquid scintillation and luminescence counter


J Med Chem 52: 1546-52 (2009)


Article DOI: 10.1021/jm8015552
BindingDB Entry DOI: 10.7270/Q2513Z24
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50133226
PNG
(15-methoxy-3-methyl-19-(1-methylbutyl)-13-oxa-3-az...)
Show SMILES CCC[C@H](C)C1C[C@]23C=C[C@]1(OC)[C@@H]1Oc4cccc5C[C@H]2N(C)CC[C@@]31c45 |wU:21.23,wD:13.14,26.30,7.7,10.11,3.3,c:8,(-6.72,-4.49,;-6.72,-3.27,;-7.83,-2.27,;-7.83,-.96,;-9.4,-.96,;-6.2,-.93,;-5.43,-2.25,;-3.89,-2.25,;-4.15,-.92,;-5.15,-.92,;-5.48,.41,;-6.13,1.56,;-7.77,1.56,;-3.91,.41,;-2.42,1.4,;-.81,.42,;.75,.42,;1.52,-.93,;.75,-2.25,;-.81,-2.25,;-1.6,-3.58,;-3.15,-3.58,;-3.75,-4.85,;-3.75,-6.7,;-2.31,-4.85,;-2.31,-2.04,;-3.17,-.92,;-1.6,-.92,)|
Show InChI InChI=1S/C25H33NO2/c1-5-7-16(2)18-15-23-10-11-25(18,27-4)22-24(23)12-13-26(3)20(23)14-17-8-6-9-19(28-22)21(17)24/h6,8-11,16,18,20,22H,5,7,12-15H2,1-4H3/t16-,18?,20+,22+,23+,24-,25+/m0/s1
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0.130n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor kappa 1 isolated from rat brain membarane was determined using [3H]U-69593 as radioligand


J Med Chem 46: 4182-7 (2003)


Article DOI: 10.1021/jm030878b
BindingDB Entry DOI: 10.7270/Q22V2GVM
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50133224
PNG
(10-hydroxy-4,13-dimethyl-17-(3-phenylpropoxy)-12-o...)
Show SMILES CCC[C@]12c3c4O[C@@]1(C)C(=O)C=C[C@@]2(OCCCc1ccccc1)C(Cc3ccc4O)NC |c:12|
Show InChI InChI=1S/C28H33NO4/c1-4-15-27-24-20-12-13-21(30)25(24)33-26(27,2)23(31)14-16-28(27,22(18-20)29-3)32-17-8-11-19-9-6-5-7-10-19/h5-7,9-10,12-14,16,22,29-30H,4,8,11,15,17-18H2,1-3H3/t22?,26-,27-,28+/m0/s1
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0.140n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor delta 1 isolated from rat brain membarane was determined using [3H][Ile]-deltorphin as radioligand


J Med Chem 46: 4182-7 (2003)


Article DOI: 10.1021/jm030878b
BindingDB Entry DOI: 10.7270/Q22V2GVM
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50444496
PNG
(CHEMBL3092650)
Show SMILES O=C1CCCN1c1ccc(Oc2ccc3CCN(CCc3c2)C2CCC2)nc1
Show InChI InChI=1S/C23H27N3O2/c27-23-5-2-12-26(23)20-7-9-22(24-16-20)28-21-8-6-17-10-13-25(19-3-1-4-19)14-11-18(17)15-21/h6-9,15-16,19H,1-5,10-14H2
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0.148n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from rat histamine H3 receptor expressed in HEK293 cells after 45 mins by liquid scintillation spectromet...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50133227
PNG
(10,17-dimethoxy-4,13-dimethyl-12-oxa-4-azapentacyc...)
Show SMILES CCC[C@]12c3c4O[C@@]1(C)C(=O)CC[C@@]2(OC)C(Cc3ccc4OC)NC
Show InChI InChI=1S/C21H29NO4/c1-6-10-20-17-13-7-8-14(24-4)18(17)26-19(20,2)16(23)9-11-21(20,25-5)15(12-13)22-3/h7-8,15,22H,6,9-12H2,1-5H3/t15?,19-,20-,21+/m0/s1
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0.150n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor mu 1 isolated from rat brain membarane was determined using [3H]DAMGO as radioligand


J Med Chem 46: 4182-7 (2003)


Article DOI: 10.1021/jm030878b
BindingDB Entry DOI: 10.7270/Q22V2GVM
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50118028
PNG
(3-Isopropyl-1-methanesulfonyl-4-(2-pyrrolidin-1-yl...)
Show SMILES CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)c2coc(CN3CCCC3)n2)N(C1=O)S(C)(=O)=O
Show InChI InChI=1S/C19H28N4O5S/c1-12(2)16-17-14(23(19(16)25)29(3,26)27)6-9-22(17)18(24)13-11-28-15(20-13)10-21-7-4-5-8-21/h11-12,14,16-17H,4-10H2,1-3H3/t14-,16+,17-/m1/s1
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0.160n/an/an/an/a 4.90 3.05E+4n/an/a



GSK

Curated by ChEMBL


Assay Description
The compound was evaluated for its inhibitory activity against human neutrophil elastase (HNE) using whole blood assay


J Med Chem 45: 3878-90 (2002)


BindingDB Entry DOI: 10.7270/Q2HM596S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50118028
PNG
(3-Isopropyl-1-methanesulfonyl-4-(2-pyrrolidin-1-yl...)
Show SMILES CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)c2coc(CN3CCCC3)n2)N(C1=O)S(C)(=O)=O
Show InChI InChI=1S/C19H28N4O5S/c1-12(2)16-17-14(23(19(16)25)29(3,26)27)6-9-22(17)18(24)13-11-28-15(20-13)10-21-7-4-5-8-21/h11-12,14,16-17H,4-10H2,1-3H3/t14-,16+,17-/m1/s1
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0.160n/an/an/an/an/an/an/an/a



GSK

Curated by ChEMBL


Assay Description
The compound was evaluated for its binding affinity towards human neutrophil elastase (HNE)


J Med Chem 45: 3878-90 (2002)


BindingDB Entry DOI: 10.7270/Q2HM596S
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50248827
PNG
((2E)-N-[(1S,5R,13R,14R,17S)-17-(benzyloxy)-4-(cycl...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35OCc1ccccc1)NC(=O)\C=C\c1ccccc1 |r|
Show InChI InChI=1S/C36H38N2O4/c39-29-15-14-27-21-30-36(41-23-26-9-5-2-6-10-26)18-17-28(37-31(40)16-13-24-7-3-1-4-8-24)34-35(36,32(27)33(29)42-34)19-20-38(30)22-25-11-12-25/h1-10,13-16,25,28,30,34,39H,11-12,17-23H2,(H,37,40)/b16-13+/t28-,30-,34+,35+,36-/m1/s1
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0.160n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membrane by liquid scintillation and luminescence counter


J Med Chem 52: 1546-52 (2009)


Article DOI: 10.1021/jm8015552
BindingDB Entry DOI: 10.7270/Q2513Z24
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50248793
PNG
(17-Cyclopropylmethyl-3,14beta-dihydroxy-4,5alpha-e...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)\C=C\c1ccccc1 |r|
Show InChI InChI=1S/C29H32N2O4/c32-22-10-9-20-16-23-29(34)13-12-21(30-24(33)11-8-18-4-2-1-3-5-18)27-28(29,25(20)26(22)35-27)14-15-31(23)17-19-6-7-19/h1-5,8-11,19,21,23,27,32,34H,6-7,12-17H2,(H,30,33)/b11-8+/t21-,23-,27+,28+,29-/m1/s1
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0.170n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membrane by liquid scintillation and luminescence counter


J Med Chem 52: 1546-52 (2009)


Article DOI: 10.1021/jm8015552
BindingDB Entry DOI: 10.7270/Q2513Z24
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50367123
PNG
(ETORPHINE | M99)
Show SMILES CCC[C@](C)(O)[C@H]1C[C@]23C=C[C@]1(O)[C@@H]1Oc4c5c(C[C@H]2N(C)CC[C@@]315)ccc4O |c:9,TLB:3:6:9.10:24.13,THB:7:8:16.17.18:20.23.22,9:8:16.17.18:20.23.22|
Show InChI InChI=1S/C24H31NO4/c1-4-7-21(2,27)16-13-22-8-9-24(16,28)20-23(22)10-11-25(3)17(22)12-14-5-6-15(26)19(29-20)18(14)23/h5-6,8-9,16-17,20,26-28H,4,7,10-13H2,1-3H3/t16-,17-,20-,21+,22-,23+,24-/m1/s1
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0.180n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor kappa 1 isolated from rat brain membarane was determined using [3H]U-69593 as radioligand


J Med Chem 46: 4182-7 (2003)


Article DOI: 10.1021/jm030878b
BindingDB Entry DOI: 10.7270/Q22V2GVM
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50133226
PNG
(15-methoxy-3-methyl-19-(1-methylbutyl)-13-oxa-3-az...)
Show SMILES CCC[C@H](C)C1C[C@]23C=C[C@]1(OC)[C@@H]1Oc4cccc5C[C@H]2N(C)CC[C@@]31c45 |wU:21.23,wD:13.14,26.30,7.7,10.11,3.3,c:8,(-6.72,-4.49,;-6.72,-3.27,;-7.83,-2.27,;-7.83,-.96,;-9.4,-.96,;-6.2,-.93,;-5.43,-2.25,;-3.89,-2.25,;-4.15,-.92,;-5.15,-.92,;-5.48,.41,;-6.13,1.56,;-7.77,1.56,;-3.91,.41,;-2.42,1.4,;-.81,.42,;.75,.42,;1.52,-.93,;.75,-2.25,;-.81,-2.25,;-1.6,-3.58,;-3.15,-3.58,;-3.75,-4.85,;-3.75,-6.7,;-2.31,-4.85,;-2.31,-2.04,;-3.17,-.92,;-1.6,-.92,)|
Show InChI InChI=1S/C25H33NO2/c1-5-7-16(2)18-15-23-10-11-25(18,27-4)22-24(23)12-13-26(3)20(23)14-17-8-6-9-19(28-22)21(17)24/h6,8-11,16,18,20,22H,5,7,12-15H2,1-4H3/t16-,18?,20+,22+,23+,24-,25+/m0/s1
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0.190n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor mu 1 isolated from rat brain membarane was determined using [3H]DAMGO as radioligand


J Med Chem 46: 4182-7 (2003)


Article DOI: 10.1021/jm030878b
BindingDB Entry DOI: 10.7270/Q22V2GVM
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50217952
PNG
((1R,5R,9S)-(-)-9-hydroxy-5-(3-hydroxyphenyl-2-phen...)
Show SMILES O[C@@H]1[C@H]2CCC[C@@]1(CCN2CCc1ccccc1)c1cccc(O)c1 |TLB:10:9:5.4.3:1|
Show InChI InChI=1S/C22H27NO2/c24-19-9-4-8-18(16-19)22-12-5-10-20(21(22)25)23(15-13-22)14-11-17-6-2-1-3-7-17/h1-4,6-9,16,20-21,24-25H,5,10-15H2/t20-,21-,22-/m1/s1
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0.190n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [125I]IOXY from human mu opioid receptor expressed in CHO cells


J Med Chem 50: 3765-76 (2007)


Article DOI: 10.1021/jm061325e
BindingDB Entry DOI: 10.7270/Q2D21XB2
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50217956
PNG
((1R,5S)-(+)-5-(3-hydroxyphenyl)-9-methylene-2-phen...)
Show SMILES Oc1cccc(c1)[C@]12CCC[C@@H](N(CCc3ccccc3)CC1)C2=C |TLB:24:23:8.9.10:12.21.22|
Show InChI InChI=1S/C23H27NO/c1-18-22-11-6-13-23(18,20-9-5-10-21(25)17-20)14-16-24(22)15-12-19-7-3-2-4-8-19/h2-5,7-10,17,22,25H,1,6,11-16H2/t22-,23-/m1/s1
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0.190n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [125I]IOXY from human mu opioid receptor expressed in CHO cells


J Med Chem 50: 3765-76 (2007)


Article DOI: 10.1021/jm061325e
BindingDB Entry DOI: 10.7270/Q2D21XB2
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50034331
PNG
((3aS,9bS)-9-Methoxy-3-propyl-2,3,3a,4,5,9b-hexahyd...)
Show SMILES CCCN1CC[C@@H]2[C@@H]1CCc1cccc(OC)c21
Show InChI InChI=1S/C16H23NO/c1-3-10-17-11-9-13-14(17)8-7-12-5-4-6-15(18-2)16(12)13/h4-6,13-14H,3,7-11H2,1-2H3/t13-,14+/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Arris Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Tested for activity against 5-hydroxytryptamine 1A receptor from bovine hippocampus


J Med Chem 38: 1295-308 (1995)


BindingDB Entry DOI: 10.7270/Q2CJ8CJ9
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50444491
PNG
(CHEMBL3092823)
Show SMILES O=C1CCN1c1ccc(Oc2ccc3CCN(CCc3c2)C2CCC2)nc1
Show InChI InChI=1S/C22H25N3O2/c26-22-10-13-25(22)19-5-7-21(23-15-19)27-20-6-4-16-8-11-24(18-2-1-3-18)12-9-17(16)14-20/h4-7,14-15,18H,1-3,8-13H2
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0.200n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillatio...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50398951
PNG
(CHEMBL2179258)
Show SMILES COC(=O)\C=C\C(=O)O[C@]12CCC(=O)[C@@H]3Oc4c5c(C[C@H]1N(CC1CC1)CC[C@@]235)ccc4O |r|
Show InChI InChI=1S/C25H27NO7/c1-31-19(29)6-7-20(30)33-25-9-8-17(28)23-24(25)10-11-26(13-14-2-3-14)18(25)12-15-4-5-16(27)22(32-23)21(15)24/h4-7,14,18,23,27H,2-3,8-13H2,1H3/b7-6+/t18-,23+,24+,25-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



University of Bristol

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from MOR in guinea pig brain membrane


J Med Chem 55: 9868-74 (2012)


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


(Rattus norvegicus (rat))
BDBM50127163
PNG
(4-allyl-10-hydroxy-17-(3-phenylpropoxy)-(13R,17S)-...)
Show SMILES Oc1ccc2CC3N(CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35OCCCc1ccccc1 |TLB:16:17:22:7.12.11,3:4:22:7.12.11|
Show InChI InChI=1S/C28H31NO4/c1-2-15-29-16-14-27-24-20-10-11-21(30)25(24)33-26(27)22(31)12-13-28(27,23(29)18-20)32-17-6-9-19-7-4-3-5-8-19/h2-5,7-8,10-11,23,26,30H,1,6,9,12-18H2/t23?,26-,27-,28+/m0/s1
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0.200n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
In vitro binding affinity at opioid receptor mu 1 was determined in C6 rat glioma cells using [3H]DAMGO


J Med Chem 46: 1758-63 (2003)


Article DOI: 10.1021/jm021118o
BindingDB Entry DOI: 10.7270/Q2V125JQ
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50127167
PNG
(10-hydroxy-17-(3-phenylpropoxy)-4-tetrahydro-2-fur...)
Show SMILES Oc1ccc2CC3N(CC4CCCO4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35OCCCc1ccccc1 |TLB:3:4:25:7.15.14,19:20:25:7.15.14|
Show InChI InChI=1S/C30H35NO5/c32-23-11-10-21-18-25-30(35-17-4-8-20-6-2-1-3-7-20)13-12-24(33)28-29(30,26(21)27(23)36-28)14-15-31(25)19-22-9-5-16-34-22/h1-3,6-7,10-11,22,25,28,32H,4-5,8-9,12-19H2/t22?,25?,28-,29-,30+/m0/s1
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0.200n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
In vitro binding affinity at opioid receptor mu 1 was determined in C6 rat glioma cells using [3H]DAMGO


J Med Chem 46: 1758-63 (2003)


Article DOI: 10.1021/jm021118o
BindingDB Entry DOI: 10.7270/Q2V125JQ
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50133224
PNG
(10-hydroxy-4,13-dimethyl-17-(3-phenylpropoxy)-12-o...)
Show SMILES CCC[C@]12c3c4O[C@@]1(C)C(=O)C=C[C@@]2(OCCCc1ccccc1)C(Cc3ccc4O)NC |c:12|
Show InChI InChI=1S/C28H33NO4/c1-4-15-27-24-20-12-13-21(30)25(24)33-26(27,2)23(31)14-16-28(27,22(18-20)29-3)32-17-8-11-19-9-6-5-7-10-19/h5-7,9-10,12-14,16,22,29-30H,4,8,11,15,17-18H2,1-3H3/t22?,26-,27-,28+/m0/s1
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0.200n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor mu 1 isolated from rat brain membarane was determined using [3H]DAMGO as radioligand


J Med Chem 46: 4182-7 (2003)


Article DOI: 10.1021/jm030878b
BindingDB Entry DOI: 10.7270/Q22V2GVM
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50133226
PNG
(15-methoxy-3-methyl-19-(1-methylbutyl)-13-oxa-3-az...)
Show SMILES CCC[C@H](C)C1C[C@]23C=C[C@]1(OC)[C@@H]1Oc4cccc5C[C@H]2N(C)CC[C@@]31c45 |wU:21.23,wD:13.14,26.30,7.7,10.11,3.3,c:8,(-6.72,-4.49,;-6.72,-3.27,;-7.83,-2.27,;-7.83,-.96,;-9.4,-.96,;-6.2,-.93,;-5.43,-2.25,;-3.89,-2.25,;-4.15,-.92,;-5.15,-.92,;-5.48,.41,;-6.13,1.56,;-7.77,1.56,;-3.91,.41,;-2.42,1.4,;-.81,.42,;.75,.42,;1.52,-.93,;.75,-2.25,;-.81,-2.25,;-1.6,-3.58,;-3.15,-3.58,;-3.75,-4.85,;-3.75,-6.7,;-2.31,-4.85,;-2.31,-2.04,;-3.17,-.92,;-1.6,-.92,)|
Show InChI InChI=1S/C25H33NO2/c1-5-7-16(2)18-15-23-10-11-25(18,27-4)22-24(23)12-13-26(3)20(23)14-17-8-6-9-19(28-22)21(17)24/h6,8-11,16,18,20,22H,5,7,12-15H2,1-4H3/t16-,18?,20+,22+,23+,24-,25+/m0/s1
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0.200n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor delta 1 isolated from rat brain membarane was determined using [3H][Ile]-deltorphin as radioligand


J Med Chem 46: 4182-7 (2003)


Article DOI: 10.1021/jm030878b
BindingDB Entry DOI: 10.7270/Q22V2GVM
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50034322
PNG
((3aS,9bS)-3-Allyl-9-methoxy-2,3,3a,4,5,9b-hexahydr...)
Show SMILES COc1cccc2CC[C@H]3[C@@H](CCN3CC=C)c12
Show InChI InChI=1S/C16H21NO/c1-3-10-17-11-9-13-14(17)8-7-12-5-4-6-15(18-2)16(12)13/h3-6,13-14H,1,7-11H2,2H3/t13-,14+/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Arris Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Tested for activity against 5-hydroxytryptamine 1A receptor from bovine hippocampus


J Med Chem 38: 1295-308 (1995)


BindingDB Entry DOI: 10.7270/Q2CJ8CJ9
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50248855
PNG
(14beta-Acetoyloxy-17-cyclopropylmethyl-4,5alpha-ep...)
Show SMILES CC(=O)O[C@]12CC[C@@H](NC(=O)\C=C\c3ccccc3)[C@@H]3Oc4c5c(C[C@H]1N(CC1CC1)CC[C@@]235)ccc4O |r|
Show InChI InChI=1S/C31H34N2O5/c1-19(34)38-31-14-13-23(32-26(36)12-9-20-5-3-2-4-6-20)29-30(31)15-16-33(18-21-7-8-21)25(31)17-22-10-11-24(35)28(37-29)27(22)30/h2-6,9-12,21,23,25,29,35H,7-8,13-18H2,1H3,(H,32,36)/b12-9+/t23-,25-,29+,30+,31-/m1/s1
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0.210n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membrane by liquid scintillation and luminescence counter


J Med Chem 52: 1546-52 (2009)


Article DOI: 10.1021/jm8015552
BindingDB Entry DOI: 10.7270/Q2513Z24
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50398952
PNG
(CHEMBL2179264)
Show SMILES COC(=O)\C=C\C(=O)N[C@]12CCC(=O)[C@@H]3Oc4c5c(C[C@H]1N(CC1CC1)CC[C@@]235)ccc4O |r|
Show InChI InChI=1S/C25H28N2O6/c1-32-20(31)7-6-19(30)26-25-9-8-17(29)23-24(25)10-11-27(13-14-2-3-14)18(25)12-15-4-5-16(28)22(33-23)21(15)24/h4-7,14,18,23,28H,2-3,8-13H2,1H3,(H,26,30)/b7-6+/t18-,23+,24+,25-/m1/s1
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0.240n/an/an/an/an/an/an/an/a



University of Bristol

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from MOR in guinea pig brain membrane


J Med Chem 55: 9868-74 (2012)


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


(Rattus norvegicus (rat))
BDBM50248828
PNG
(14beta-Allyloxy-17-cyclopropylmethyl-4,5alpha-epox...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35OCC=C)NC(=O)\C=C\c1ccccc1 |r|
Show InChI InChI=1S/C32H36N2O4/c1-2-18-37-32-15-14-24(33-27(36)13-10-21-6-4-3-5-7-21)30-31(32)16-17-34(20-22-8-9-22)26(32)19-23-11-12-25(35)29(38-30)28(23)31/h2-7,10-13,22,24,26,30,35H,1,8-9,14-20H2,(H,33,36)/b13-10+/t24-,26-,30+,31+,32-/m1/s1
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0.25n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membrane by liquid scintillation and luminescence counter


J Med Chem 52: 1546-52 (2009)


Article DOI: 10.1021/jm8015552
BindingDB Entry DOI: 10.7270/Q2513Z24
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50127170
PNG
(4-cyclobutylmethyl-10-hydroxy-17-(3-phenylpropoxy)...)
Show SMILES Oc1ccc2CC3N(CC4CCC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35OCCCc1ccccc1 |TLB:3:4:24:7.14.13,18:19:24:7.14.13|
Show InChI InChI=1S/C30H35NO4/c32-23-12-11-22-18-25-30(34-17-5-10-20-6-2-1-3-7-20)14-13-24(33)28-29(30,26(22)27(23)35-28)15-16-31(25)19-21-8-4-9-21/h1-3,6-7,11-12,21,25,28,32H,4-5,8-10,13-19H2/t25?,28-,29-,30+/m0/s1
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0.25n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
In vitro binding affinity at opioid receptor mu 1 was determined in C6 rat glioma cells using [3H]DAMGO


J Med Chem 46: 1758-63 (2003)


Article DOI: 10.1021/jm021118o
BindingDB Entry DOI: 10.7270/Q2V125JQ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50295066
PNG
((2S)-8-Methyl-2-{[4-(6-nitroquinolin-2-yl)piperazi...)
Show SMILES Cc1ccc2c3O[C@@H](CN4CCN(CC4)c4ccc5cc(ccc5n4)[N+]([O-])=O)COc3ccc2n1 |r|
Show InChI InChI=1S/C26H25N5O4/c1-17-2-5-21-23(27-17)7-8-24-26(21)35-20(16-34-24)15-29-10-12-30(13-11-29)25-9-3-18-14-19(31(32)33)4-6-22(18)28-25/h2-9,14,20H,10-13,15-16H2,1H3/t20-/m0/s1
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0.25n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from 5HT transporter in rat cortical membrane


J Med Chem 52: 4955-9 (2009)


Article DOI: 10.1021/jm900374r
BindingDB Entry DOI: 10.7270/Q2CZ376D
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50127163
PNG
(4-allyl-10-hydroxy-17-(3-phenylpropoxy)-(13R,17S)-...)
Show SMILES Oc1ccc2CC3N(CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35OCCCc1ccccc1 |TLB:16:17:22:7.12.11,3:4:22:7.12.11|
Show InChI InChI=1S/C28H31NO4/c1-2-15-29-16-14-27-24-20-10-11-21(30)25(24)33-26(27)22(31)12-13-28(27,23(29)18-20)32-17-6-9-19-7-4-3-5-8-19/h2-5,7-8,10-11,23,26,30H,1,6,9,12-18H2/t23?,26-,27-,28+/m0/s1
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0.260n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
In vitro binding affinity at opioid receptor delta 1 was determined in C6 rat glioma cells using [3H]Ile5,6 deltorphin II


J Med Chem 46: 1758-63 (2003)


Article DOI: 10.1021/jm021118o
BindingDB Entry DOI: 10.7270/Q2V125JQ
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50367123
PNG
(ETORPHINE | M99)
Show SMILES CCC[C@](C)(O)[C@H]1C[C@]23C=C[C@]1(O)[C@@H]1Oc4c5c(C[C@H]2N(C)CC[C@@]315)ccc4O |c:9,TLB:3:6:9.10:24.13,THB:7:8:16.17.18:20.23.22,9:8:16.17.18:20.23.22|
Show InChI InChI=1S/C24H31NO4/c1-4-7-21(2,27)16-13-22-8-9-24(16,28)20-23(22)10-11-25(3)17(22)12-14-5-6-15(26)19(29-20)18(14)23/h5-6,8-9,16-17,20,26-28H,4,7,10-13H2,1-3H3/t16-,17-,20-,21+,22-,23+,24-/m1/s1
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0.260n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor mu 1 isolated from rat brain membarane was determined using [3H]DAMGO as radioligand


J Med Chem 46: 4182-7 (2003)


Article DOI: 10.1021/jm030878b
BindingDB Entry DOI: 10.7270/Q22V2GVM
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50248857
PNG
((1S,5R,13R,14R,17S)-4-(cyclopropylmethyl)-10-hydro...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35OC(=O)Cc1ccccc1)NC(=O)\C=C\c1ccccc1 |r|
Show InChI InChI=1S/C37H38N2O5/c40-29-15-14-27-22-30-37(44-32(42)21-25-9-5-2-6-10-25)18-17-28(38-31(41)16-13-24-7-3-1-4-8-24)35-36(37,33(27)34(29)43-35)19-20-39(30)23-26-11-12-26/h1-10,13-16,26,28,30,35,40H,11-12,17-23H2,(H,38,41)/b16-13+/t28-,30-,35+,36+,37-/m1/s1
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0.260n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane by liquid scintillation and luminescence counter


J Med Chem 52: 1546-52 (2009)


Article DOI: 10.1021/jm8015552
BindingDB Entry DOI: 10.7270/Q2513Z24
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50367123
PNG
(ETORPHINE | M99)
Show SMILES CCC[C@](C)(O)[C@H]1C[C@]23C=C[C@]1(O)[C@@H]1Oc4c5c(C[C@H]2N(C)CC[C@@]315)ccc4O |c:9,TLB:3:6:9.10:24.13,THB:7:8:16.17.18:20.23.22,9:8:16.17.18:20.23.22|
Show InChI InChI=1S/C24H31NO4/c1-4-7-21(2,27)16-13-22-8-9-24(16,28)20-23(22)10-11-25(3)17(22)12-14-5-6-15(26)19(29-20)18(14)23/h5-6,8-9,16-17,20,26-28H,4,7,10-13H2,1-3H3/t16-,17-,20-,21+,22-,23+,24-/m1/s1
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0.270n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor delta 1 isolated from rat brain membarane was determined using [3H][Ile]-deltorphin as radioligand


J Med Chem 46: 4182-7 (2003)


Article DOI: 10.1021/jm030878b
BindingDB Entry DOI: 10.7270/Q22V2GVM
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50248825
PNG
((2E)-3-(2-chlorophenyl)-N-[(1S,5R,13R,14R,17S)-4-(...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)\C=C\c1ccccc1Cl |r|
Show InChI InChI=1S/C29H31ClN2O4/c30-20-4-2-1-3-18(20)8-10-24(34)31-21-11-12-29(35)23-15-19-7-9-22(33)26-25(19)28(29,27(21)36-26)13-14-32(23)16-17-5-6-17/h1-4,7-10,17,21,23,27,33,35H,5-6,11-16H2,(H,31,34)/b10-8+/t21-,23-,27+,28+,29-/m1/s1
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0.270n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane by liquid scintillation and luminescence counter


J Med Chem 52: 1546-52 (2009)


Article DOI: 10.1021/jm8015552
BindingDB Entry DOI: 10.7270/Q2513Z24
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50248857
PNG
((1S,5R,13R,14R,17S)-4-(cyclopropylmethyl)-10-hydro...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35OC(=O)Cc1ccccc1)NC(=O)\C=C\c1ccccc1 |r|
Show InChI InChI=1S/C37H38N2O5/c40-29-15-14-27-22-30-37(44-32(42)21-25-9-5-2-6-10-25)18-17-28(38-31(41)16-13-24-7-3-1-4-8-24)35-36(37,33(27)34(29)43-35)19-20-39(30)23-26-11-12-26/h1-10,13-16,26,28,30,35,40H,11-12,17-23H2,(H,38,41)/b16-13+/t28-,30-,35+,36+,37-/m1/s1
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0.280n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membrane by liquid scintillation and luminescence counter


J Med Chem 52: 1546-52 (2009)


Article DOI: 10.1021/jm8015552
BindingDB Entry DOI: 10.7270/Q2513Z24
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50034348
PNG
((2aR,8bR)-2-Allyl-1,2,2a,3,4,8b-hexahydro-naphtho[...)
Show SMILES Oc1cccc2CC[C@@H]3[C@@H](CN3CC=C)c12
Show InChI InChI=1S/C14H17NO/c1-2-8-15-9-11-12(15)7-6-10-4-3-5-13(16)14(10)11/h2-5,11-12,16H,1,6-9H2/t11-,12-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Arris Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Tested for activity against 5-hydroxytryptamine 1A receptor from bovine hippocampus


J Med Chem 38: 1295-308 (1995)


BindingDB Entry DOI: 10.7270/Q2CJ8CJ9
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50034360
PNG
((3aR,9bS)-3-Allyl-2,3,3a,4,5,9b-hexahydro-1H-benzo...)
Show SMILES Oc1cccc2CC[C@@H]3[C@@H](CCN3CC=C)c12
Show InChI InChI=1S/C15H19NO/c1-2-9-16-10-8-12-13(16)7-6-11-4-3-5-14(17)15(11)12/h2-5,12-13,17H,1,6-10H2/t12-,13-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Arris Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Tested for activity against 5-hydroxytryptamine 1A receptor from bovine hippocampus


J Med Chem 38: 1295-308 (1995)


BindingDB Entry DOI: 10.7270/Q2CJ8CJ9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50041240
PNG
((6S,11R)-3-Allyl-6,11-dimethyl-1,2,3,4,5,6-hexahyd...)
Show SMILES C[C@H]1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CC=C |TLB:9:10:1:15.13.14,16:15:1:10.4.3|
Show InChI InChI=1S/C17H23NO/c1-4-8-18-9-7-17(3)12(2)16(18)10-13-5-6-14(19)11-15(13)17/h4-6,11-12,16,19H,1,7-10H2,2-3H3/t12-,16?,17-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Ki value determined against Opioid receptor kappa 1 using [3H]U69, 593 at the Kd concentration 0.95 nM


J Med Chem 43: 5030-6 (2001)


BindingDB Entry DOI: 10.7270/Q2CV4H0C
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50248794
PNG
((2E)-N-[(1S,5R,13R,14R,17S)-4-(cyclopropylmethyl)-...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)\C=C\c1ccccc1[N+]([O-])=O |r|
Show InChI InChI=1S/C29H31N3O6/c33-22-9-7-19-15-23-29(35)12-11-20(30-24(34)10-8-18-3-1-2-4-21(18)32(36)37)27-28(29,25(19)26(22)38-27)13-14-31(23)16-17-5-6-17/h1-4,7-10,17,20,23,27,33,35H,5-6,11-16H2,(H,30,34)/b10-8+/t20-,23-,27+,28+,29-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane by liquid scintillation and luminescence counter


J Med Chem 52: 1546-52 (2009)


Article DOI: 10.1021/jm8015552
BindingDB Entry DOI: 10.7270/Q2513Z24
More data for this
Ligand-Target Pair
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