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Compile Data Set for Download or QSAR

Found 68 hits Enz. Inhib. hit(s) with all data for entry = 50036753   
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
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50369460
PNG
(CHEMBL1788109)
Show SMILES C[C@@H](SC(C)=O)C(=O)N1[C@@H](C[C@@H]([C@@H]1c1ccccc1)C(O)=O)C(O)=O
Show InChI InChI=1S/C17H19NO6S/c1-9(25-10(2)19)15(20)18-13(17(23)24)8-12(16(21)22)14(18)11-6-4-3-5-7-11/h3-7,9,12-14H,8H2,1-2H3,(H,21,22)(H,23,24)/t9-,12+,13+,14+/m1/s1
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0.160n/an/an/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Enzyme inhibitory activity towards Angiotensin I converting enzyme


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM36187
PNG
(1-methylhexylamine | Tuaminoheptane)
Show SMILES CCCCCC(C)[NH3+]
Show InChI InChI=1S/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3/p+1
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n/an/a 14n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Antagonistic activity towards Opioid receptor mu 1


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50271772
PNG
((3S,6S)-7-(3-Cyclohexyl-propyl)-6-(4-methoxy-benzy...)
Show SMILES COc1ccc(C[C@H]2CN3[C@@H](C)C[NH+]=C3N2CCCC2CCCCC2)cc1
Show InChI InChI=1S/C23H35N3O/c1-18-16-24-23-25(14-6-9-19-7-4-3-5-8-19)21(17-26(18)23)15-20-10-12-22(27-2)13-11-20/h10-13,18-19,21H,3-9,14-17H2,1-2H3/p+1/t18-,21-/m0/s1
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n/an/a 37n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Inhibitory activity for kappa opioid receptor


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(HUMAN)
BDBM50369456
PNG
(5,6,7,8-TETRAHYDROISOQUINOLINE)
Show SMILES C1CCc2cnccc2C1
Show InChI InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h5-7H,1-4H2
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n/an/a 56n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Inhibitory activity towards Sigma opioid receptor type 1


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(HUMAN)
BDBM7837
PNG
(CHEMBL122334 | Hydantoin Derivative 36 | imidazoli...)
Show SMILES Oc1c[nH]c(=O)[nH]1
Show InChI InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1,6H,(H2,4,5,7)
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n/an/a 62n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Inhibitory activity towards Sigma opioid receptor type 1


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50271773
PNG
((3S,6R)-7-(2-Bicyclo[2.2.1]hept-2-yl-ethyl)-6-(4-m...)
Show SMILES COc1ccc(C[C@@H]2CN3[C@@H](C)C[NH+]=C3N2CCC2CC3CCC2C3)cc1
Show InChI InChI=1S/C23H33N3O/c1-16-14-24-23-25(10-9-20-12-18-3-6-19(20)11-18)21(15-26(16)23)13-17-4-7-22(27-2)8-5-17/h4-5,7-8,16,18-21H,3,6,9-15H2,1-2H3/p+1/t16-,18?,19?,20?,21+/m0/s1
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n/an/a 85n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Inhibitory activity for kappa opioid receptor


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50271816
PNG
((3S,6S)-7-(2-Bicyclo[2.2.1]hept-2-yl-ethyl)-6-(4-m...)
Show SMILES COc1ccc(C[C@H]2CN3[C@@H](C)C[NH+]=C3N2CCC2CC3CCC2C3)cc1
Show InChI InChI=1S/C23H33N3O/c1-16-14-24-23-25(10-9-20-12-18-3-6-19(20)11-18)21(15-26(16)23)13-17-4-7-22(27-2)8-5-17/h4-5,7-8,16,18-21H,3,6,9-15H2,1-2H3/p+1/t16-,18?,19?,20?,21-/m0/s1
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n/an/a 185n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Inhibitory activity for kappa opioid receptor


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50271818
PNG
((3R,6S)-7-(2-Bicyclo[2.2.1]hept-2-yl-ethyl)-3-cycl...)
Show SMILES COc1ccc(C[C@H]2CN3[C@@H](C[NH+]=C3N2CCC2CC3CCC2C3)C2CCCCC2)cc1
Show InChI InChI=1S/C28H41N3O/c1-32-26-11-8-20(9-12-26)17-25-19-31-27(22-5-3-2-4-6-22)18-29-28(31)30(25)14-13-24-16-21-7-10-23(24)15-21/h8-9,11-12,21-25,27H,2-7,10,13-19H2,1H3/p+1/t21?,23?,24?,25-,27-/m0/s1
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n/an/a 219n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Inhibitory activity for kappa opioid receptor


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50271869
PNG
((3S,6R)-7-(1-Adamantan-1-yl-ethyl)-6-(4-methoxy-be...)
Show SMILES COc1ccc(C[C@@H]2CN3[C@@H](C)C[NH+]=C3N2C(C)C23CC4CC(CC(C4)C2)C3)cc1
Show InChI InChI=1S/C26H37N3O/c1-17-15-27-25-28(17)16-23(11-19-4-6-24(30-3)7-5-19)29(25)18(2)26-12-20-8-21(13-26)10-22(9-20)14-26/h4-7,17-18,20-23H,8-16H2,1-3H3/p+1/t17-,18?,20?,21?,22?,23+,26?/m0/s1
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n/an/a 238n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Inhibitory activity for kappa opioid receptor


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50271871
PNG
((3R,6R)-7-(2-Bicyclo[2.2.1]hept-2-yl-ethyl)-3-cycl...)
Show SMILES COc1ccc(C[C@@H]2CN3[C@@H](C[NH+]=C3N2CCC2CC3CCC2C3)C2CCCCC2)cc1
Show InChI InChI=1S/C28H41N3O/c1-32-26-11-8-20(9-12-26)17-25-19-31-27(22-5-3-2-4-6-22)18-29-28(31)30(25)14-13-24-16-21-7-10-23(24)15-21/h8-9,11-12,21-25,27H,2-7,10,13-19H2,1H3/p+1/t21?,23?,24?,25-,27+/m1/s1
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n/an/a 276n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Inhibitory activity for kappa opioid receptor


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50271916
PNG
((3S,6S)-3-Cyclohexyl-6-(4-methoxy-benzyl)-7-(4-met...)
Show SMILES COc1ccc(C[C@H]2CN3[C@H](C[NH+]=C3N2CC2CCC(C)CC2)C2CCCCC2)cc1
Show InChI InChI=1S/C27H41N3O/c1-20-8-10-22(11-9-20)18-29-24(16-21-12-14-25(31-2)15-13-21)19-30-26(17-28-27(29)30)23-6-4-3-5-7-23/h12-15,20,22-24,26H,3-11,16-19H2,1-2H3/p+1/t20?,22?,24-,26+/m0/s1
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n/an/a 336n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Inhibitory activity for kappa opioid receptor


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50271917
PNG
((3R,6R)-7-(1-Adamantan-1-yl-ethyl)-3-cyclohexyl-6-...)
Show SMILES COc1ccc(C[C@@H]2CN3[C@@H](C[NH+]=C3N2C(C)C23CC4CC(CC(C4)C2)C3)C2CCCCC2)cc1
Show InChI InChI=1S/C31H45N3O/c1-21(31-16-23-12-24(17-31)14-25(13-23)18-31)34-27(15-22-8-10-28(35-2)11-9-22)20-33-29(19-32-30(33)34)26-6-4-3-5-7-26/h8-11,21,23-27,29H,3-7,12-20H2,1-2H3/p+1/t21?,23?,24?,25?,27-,29+,31?/m1/s1
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n/an/a 341n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Inhibitory activity for kappa opioid receptor


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50271919
PNG
((3R,6R)-7-(2-Bicyclo[2.2.1]hept-2-yl-ethyl)-3-cycl...)
Show SMILES CC(C)C[C@@H]1CN2[C@@H](C[NH+]=C2N1CCC1CC2CCC1C2)C1CCCCC1
Show InChI InChI=1S/C24H41N3/c1-17(2)12-22-16-27-23(19-6-4-3-5-7-19)15-25-24(27)26(22)11-10-21-14-18-8-9-20(21)13-18/h17-23H,3-16H2,1-2H3/p+1/t18?,20?,21?,22-,23+/m1/s1
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n/an/a 359n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Inhibitory activity for kappa opioid receptor


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50271957
PNG
((3R,6R)-3-Cyclohexyl-6-(4-methoxy-benzyl)-7-(4-met...)
Show SMILES COc1ccc(C[C@@H]2CN3[C@@H](C[NH+]=C3N2CC2CCC(C)CC2)C2CCCCC2)cc1
Show InChI InChI=1S/C27H41N3O/c1-20-8-10-22(11-9-20)18-29-24(16-21-12-14-25(31-2)15-13-21)19-30-26(17-28-27(29)30)23-6-4-3-5-7-23/h12-15,20,22-24,26H,3-11,16-19H2,1-2H3/p+1/t20?,22?,24-,26+/m1/s1
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n/an/a 362n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Inhibitory activity for kappa opioid receptor


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50369467
PNG
(CHEMBL435414)
Show SMILES CC1CCC(CN2[C@H](CN3[C@H](CN=C23)C2CCCCC2)C2CCCCC2)CC1
Show InChI InChI=1S/C25H43N3/c1-19-12-14-20(15-13-19)17-27-24(22-10-6-3-7-11-22)18-28-23(16-26-25(27)28)21-8-4-2-5-9-21/h19-24H,2-18H2,1H3/t19?,20?,23-,24-/m1/s1
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n/an/a 365n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Inhibitory activity for kappa opioid receptor


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50271958
PNG
((3S,6R)-3-Cyclohexyl-6-(4-methoxy-benzyl)-7-(4-met...)
Show SMILES COc1ccc(C[C@@H]2CN3[C@H](C[NH+]=C3N2CC2CCC(C)CC2)C2CCCCC2)cc1
Show InChI InChI=1S/C27H41N3O/c1-20-8-10-22(11-9-20)18-29-24(16-21-12-14-25(31-2)15-13-21)19-30-26(17-28-27(29)30)23-6-4-3-5-7-23/h12-15,20,22-24,26H,3-11,16-19H2,1-2H3/p+1/t20?,22?,24-,26-/m1/s1
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n/an/a 369n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Inhibitory activity for kappa opioid receptor


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50271959
PNG
((3S,6R)-6-(4-Methoxy-benzyl)-3-methyl-7-(4-methyl-...)
Show SMILES COc1ccc(C[C@@H]2CN3[C@@H](C)C[NH+]=C3N2CC2CCC(C)CC2)cc1
Show InChI InChI=1S/C22H33N3O/c1-16-4-6-19(7-5-16)14-25-20(15-24-17(2)13-23-22(24)25)12-18-8-10-21(26-3)11-9-18/h8-11,16-17,19-20H,4-7,12-15H2,1-3H3/p+1/t16?,17-,19?,20+/m0/s1
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n/an/a 425n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Inhibitory activity for kappa opioid receptor


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50271960
PNG
((3S,6R)-7-(3-Cyclohexyl-propyl)-6-(4-methoxy-benzy...)
Show SMILES COc1ccc(C[C@@H]2CN3[C@@H](C)C[NH+]=C3N2CCCC2CCCCC2)cc1
Show InChI InChI=1S/C23H35N3O/c1-18-16-24-23-25(14-6-9-19-7-4-3-5-8-19)21(17-26(18)23)15-20-10-12-22(27-2)13-11-20/h10-13,18-19,21H,3-9,14-17H2,1-2H3/p+1/t18-,21+/m0/s1
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n/an/a 502n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Inhibitory activity for kappa opioid receptor


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50271991
PNG
((2S,5R)-1-(2-{bicyclo[2.2.1]heptan-2-yl}ethyl)-2,5...)
Show SMILES C(CN1C(C[N+]2=C1NCC2C1CCCCC1)C1CCCCC1)C1CC2CCC1C2
Show InChI InChI=1S/C26H43N3/c1-3-7-20(8-4-1)24-17-27-26-28(14-13-23-16-19-11-12-22(23)15-19)25(18-29(24)26)21-9-5-2-6-10-21/h19-25H,1-18H2/p+1
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n/an/a 524n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Inhibitory activity for kappa opioid receptor


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50271992
PNG
((2R,5R)-5-cyclohexyl-1-(3-cyclohexylpropyl)-2-[(4-...)
Show SMILES COc1ccc(CC2C[N+]3=C(NCC3C3CCCCC3)N2CCCC2CCCCC2)cc1
Show InChI InChI=1S/C28H43N3O/c1-32-26-16-14-23(15-17-26)19-25-21-31-27(24-12-6-3-7-13-24)20-29-28(31)30(25)18-8-11-22-9-4-2-5-10-22/h14-17,22,24-25,27H,2-13,18-21H2,1H3/p+1
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n/an/a 547n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Inhibitory activity for kappa opioid receptor


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50271991
PNG
((2S,5R)-1-(2-{bicyclo[2.2.1]heptan-2-yl}ethyl)-2,5...)
Show SMILES C(CN1C(C[N+]2=C1NCC2C1CCCCC1)C1CCCCC1)C1CC2CCC1C2
Show InChI InChI=1S/C26H43N3/c1-3-7-20(8-4-1)24-17-27-26-28(14-13-23-16-19-11-12-22(23)15-19)25(18-29(24)26)21-9-5-2-6-10-21/h19-25H,1-18H2/p+1
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n/an/a 560n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Inhibitory activity for kappa opioid receptor


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50271994
PNG
((2R,5S)-1-(2-{bicyclo[2.2.1]heptan-2-yl}ethyl)-5-c...)
Show SMILES COc1ccc(CC2C[N+]3=C(NCC3C3CCCCC3)N2CCC2CC3CCC2C3)cc1
Show InChI InChI=1S/C28H41N3O/c1-32-26-11-8-20(9-12-26)17-25-19-31-27(22-5-3-2-4-6-22)18-29-28(31)30(25)14-13-24-16-21-7-10-23(24)15-21/h8-9,11-12,21-25,27H,2-7,10,13-19H2,1H3/p+1
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n/an/a 715n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Inhibitory activity towards Opioid receptor kappa 1


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50272034
PNG
((2R,5R)-5-cyclohexyl-1-[(4-methylcyclohexyl)methyl...)
Show SMILES CC(C)CC1C[N+]2=C(NCC2C2CCCCC2)N1CC1CCC(C)CC1
Show InChI InChI=1S/C23H41N3/c1-17(2)13-21-16-26-22(20-7-5-4-6-8-20)14-24-23(26)25(21)15-19-11-9-18(3)10-12-19/h17-22H,4-16H2,1-3H3/p+1
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n/an/a 738n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Inhibitory activity for kappa opioid receptor


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50272035
PNG
((2S,5R)-5-cyclohexyl-2-[(4-methoxyphenyl)methyl]-1...)
Show SMILES COc1ccc(CC2C[N+]3=C(NCC3C3CCCCC3)N2CC2CCC(C)CC2)cc1
Show InChI InChI=1S/C27H41N3O/c1-20-8-10-22(11-9-20)18-29-24(16-21-12-14-25(31-2)15-13-21)19-30-26(17-28-27(29)30)23-6-4-3-5-7-23/h12-15,20,22-24,26H,3-11,16-19H2,1-2H3/p+1
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n/an/a 804n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Inhibitory activity for kappa opioid receptor


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50272036
PNG
((2R,5S)-1-(2-{bicyclo[2.2.1]heptan-2-yl}ethyl)-5-c...)
Show SMILES CC(C)CC1C[N+]2=C(NCC2C2CCCCC2)N1CCC1CC2CCC1C2
Show InChI InChI=1S/C24H41N3/c1-17(2)12-22-16-27-23(19-6-4-3-5-7-19)15-25-24(27)26(22)11-10-21-14-18-8-9-20(21)13-18/h17-23H,3-16H2,1-2H3/p+1
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n/an/a 827n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Inhibitory activity for kappa opioid receptor


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50271994
PNG
((2R,5S)-1-(2-{bicyclo[2.2.1]heptan-2-yl}ethyl)-5-c...)
Show SMILES COc1ccc(CC2C[N+]3=C(NCC3C3CCCCC3)N2CCC2CC3CCC2C3)cc1
Show InChI InChI=1S/C28H41N3O/c1-32-26-11-8-20(9-12-26)17-25-19-31-27(22-5-3-2-4-6-22)18-29-28(31)30(25)14-13-24-16-21-7-10-23(24)15-21/h8-9,11-12,21-25,27H,2-7,10,13-19H2,1H3/p+1
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n/an/a 924n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Inhibitory activity for kappa opioid receptor


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50272038
PNG
((2R,5S)-5-cyclohexyl-1-[(4-methylcyclohexyl)methyl...)
Show SMILES CC(C)CC1C[N+]2=C(NCC2C2CCCCC2)N1CC1CCC(C)CC1
Show InChI InChI=1S/C23H41N3/c1-17(2)13-21-16-26-22(20-7-5-4-6-8-20)14-24-23(26)25(21)15-19-11-9-18(3)10-12-19/h17-22H,4-16H2,1-3H3/p+1
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n/an/a 999n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Inhibitory activity for kappa opioid receptor


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50271708
PNG
((2S,5R)-2,5-Dicyclohexyl-1-(4-methyl-cyclohexylmet...)
Show SMILES CC1CCC(CN2[C@H](CN3[C@@H](C[NH+]=C23)C2CCCCC2)C2CCCCC2)CC1
Show InChI InChI=1S/C25H43N3/c1-19-12-14-20(15-13-19)17-27-24(22-10-6-3-7-11-22)18-28-23(16-26-25(27)28)21-8-4-2-5-9-21/h19-24H,2-18H2,1H3/p+1/t19?,20?,23-,24+/m0/s1
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n/an/a 1.14E+3n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Inhibitory activity for kappa opioid receptor


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50369462
PNG
(CHEMBL121933)
Show SMILES COc1ccc(C[C@H]2CN3[C@H](CN=C3N2C(C)C23CC4CC(CC(C4)C2)C3)C2CCCCC2)cc1
Show InChI InChI=1S/C31H45N3O/c1-21(31-16-23-12-24(17-31)14-25(13-23)18-31)34-27(15-22-8-10-28(35-2)11-9-22)20-33-29(19-32-30(33)34)26-6-4-3-5-7-26/h8-11,21,23-27,29H,3-7,12-20H2,1-2H3/t21?,23?,24?,25?,27-,29+,31?/m0/s1
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n/an/a 1.16E+3n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Inhibition of Opioid receptor kappa 1 binding


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50369459
PNG
(CHEMBL127486)
Show SMILES CC(C)C[C@@H]1CN2[C@H](CN=C2N1C(C)C12CC3CC(CC(C3)C1)C2)C1CCCCC1
Show InChI InChI=1S/C27H45N3/c1-18(2)9-24-17-29-25(23-7-5-4-6-8-23)16-28-26(29)30(24)19(3)27-13-20-10-21(14-27)12-22(11-20)15-27/h18-25H,4-17H2,1-3H3/t19?,20?,21?,22?,24-,25-,27?/m1/s1
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n/an/a 1.21E+3n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Inhibitory activity for kappa opioid receptor


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50271772
PNG
((3S,6S)-7-(3-Cyclohexyl-propyl)-6-(4-methoxy-benzy...)
Show SMILES COc1ccc(C[C@H]2CN3[C@@H](C)C[NH+]=C3N2CCCC2CCCCC2)cc1
Show InChI InChI=1S/C23H35N3O/c1-18-16-24-23-25(14-6-9-19-7-4-3-5-8-19)21(17-26(18)23)15-20-10-12-22(27-2)13-11-20/h10-13,18-19,21H,3-9,14-17H2,1-2H3/p+1/t18-,21-/m0/s1
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n/an/a 1.24E+3n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Inhibition of Opioid receptor kappa 1 binding


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50369455
PNG
(CHEMBL127485)
Show SMILES CC(N1[C@H](CN2[C@H](CN=C12)C1CCCCC1)C1CCCCC1)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C29H47N3/c1-20(29-15-21-12-22(16-29)14-23(13-21)17-29)32-27(25-10-6-3-7-11-25)19-31-26(18-30-28(31)32)24-8-4-2-5-9-24/h20-27H,2-19H2,1H3/t20?,21?,22?,23?,26-,27-,29?/m1/s1
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n/an/a 1.49E+3n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Inhibitory activity for kappa opioid receptor


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50369453
PNG
(CHEMBL127814)
Show SMILES COc1ccc(C[C@H]2CN3[C@@H](C)CN=C3N2C(C)C23CC4CC(CC(C4)C2)C3)cc1
Show InChI InChI=1S/C26H37N3O/c1-17-15-27-25-28(17)16-23(11-19-4-6-24(30-3)7-5-19)29(25)18(2)26-12-20-8-21(13-26)10-22(9-20)14-26/h4-7,17-18,20-23H,8-16H2,1-3H3/t17-,18?,20?,21?,22?,23-,26?/m0/s1
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n/an/a 1.52E+3n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Inhibitory activity for kappa opioid receptor


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50271310
PNG
((3S,6S)-6-(4-Methoxy-benzyl)-3-methyl-7-(4-methyl-...)
Show SMILES COc1ccc(C[C@H]2CN3[C@@H](C)C[NH+]=C3N2CC2CCC(C)CC2)cc1
Show InChI InChI=1S/C22H33N3O/c1-16-4-6-19(7-5-16)14-25-20(15-24-17(2)13-23-22(24)25)12-18-8-10-21(26-3)11-9-18/h8-11,16-17,19-20H,4-7,12-15H2,1-3H3/p+1/t16?,17-,19?,20-/m0/s1
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n/an/a 1.57E+3n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Inhibitory activity for kappa opioid receptor


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50271503
PNG
((3S,6S)-3,6-Dicyclohexyl-7-(3-cyclohexyl-propyl)-2...)
Show SMILES C(CC1CCCCC1)CN1[C@H](CN2[C@H](C[NH+]=C12)C1CCCCC1)C1CCCCC1
Show InChI InChI=1S/C26H45N3/c1-4-11-21(12-5-1)13-10-18-28-25(23-16-8-3-9-17-23)20-29-24(19-27-26(28)29)22-14-6-2-7-15-22/h21-25H,1-20H2/p+1/t24-,25-/m1/s1
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n/an/a 1.64E+3n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Inhibition of Opioid receptor kappa 1 binding


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50369463
PNG
(CHEMBL125130)
Show SMILES CC(C)C[C@@H]1CN2[C@@H](CN=C2N1C(C)C12CC3CC(CC(C3)C1)C2)C1CCCCC1
Show InChI InChI=1S/C27H45N3/c1-18(2)9-24-17-29-25(23-7-5-4-6-8-23)16-28-26(29)30(24)19(3)27-13-20-10-21(14-27)12-22(11-20)15-27/h18-25H,4-17H2,1-3H3/t19?,20?,21?,22?,24-,25+,27?/m1/s1
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n/an/a 1.75E+3n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Inhibitory activity for kappa opioid receptor


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50271453
PNG
((3R,6R)-3-Cyclohexyl-7-(3-cyclohexyl-propyl)-6-iso...)
Show SMILES CC(C)C[C@@H]1CN2[C@@H](C[NH+]=C2N1CCCC1CCCCC1)C1CCCCC1
Show InChI InChI=1S/C24H43N3/c1-19(2)16-22-18-27-23(21-13-7-4-8-14-21)17-25-24(27)26(22)15-9-12-20-10-5-3-6-11-20/h19-23H,3-18H2,1-2H3/p+1/t22-,23+/m1/s1
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n/an/a 1.77E+3n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Inhibitory activity for kappa opioid receptor


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50271310
PNG
((3S,6S)-6-(4-Methoxy-benzyl)-3-methyl-7-(4-methyl-...)
Show SMILES COc1ccc(C[C@H]2CN3[C@@H](C)C[NH+]=C3N2CC2CCC(C)CC2)cc1
Show InChI InChI=1S/C22H33N3O/c1-16-4-6-19(7-5-16)14-25-20(15-24-17(2)13-23-22(24)25)12-18-8-10-21(26-3)11-9-18/h8-11,16-17,19-20H,4-7,12-15H2,1-3H3/p+1/t16?,17-,19?,20-/m0/s1
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n/an/a 1.79E+3n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Inhibition of Opioid receptor kappa 1 binding


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50369457
PNG
(CHEMBL122092)
Show SMILES CC(N1[C@H](CN2[C@@H](C)CN=C12)C1CCCCC1)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C24H39N3/c1-16-14-25-23-26(16)15-22(21-6-4-3-5-7-21)27(23)17(2)24-11-18-8-19(12-24)10-20(9-18)13-24/h16-22H,3-15H2,1-2H3/t16-,17?,18?,19?,20?,22+,24?/m0/s1
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n/an/a 1.94E+3n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Inhibitory activity for kappa opioid receptor


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50271869
PNG
((3S,6R)-7-(1-Adamantan-1-yl-ethyl)-6-(4-methoxy-be...)
Show SMILES COc1ccc(C[C@@H]2CN3[C@@H](C)C[NH+]=C3N2C(C)C23CC4CC(CC(C4)C2)C3)cc1
Show InChI InChI=1S/C26H37N3O/c1-17-15-27-25-28(17)16-23(11-19-4-6-24(30-3)7-5-19)29(25)18(2)26-12-20-8-21(13-26)10-22(9-20)14-26/h4-7,17-18,20-23H,8-16H2,1-3H3/p+1/t17-,18?,20?,21?,22?,23+,26?/m0/s1
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n/an/a 2.22E+3n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Inhibition of Opioid receptor kappa 1 binding


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50271455
PNG
((3S,6R)-7-(2-Bicyclo[2.2.1]hept-2-yl-ethyl)-6-isob...)
Show SMILES CC(C)C[C@@H]1CN2[C@@H](C)C[NH+]=C2N1CCC1CC2CCC1C2
Show InChI InChI=1S/C19H33N3/c1-13(2)8-18-12-22-14(3)11-20-19(22)21(18)7-6-17-10-15-4-5-16(17)9-15/h13-18H,4-12H2,1-3H3/p+1/t14-,15?,16?,17?,18+/m0/s1
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n/an/a 2.31E+3n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Inhibitory activity for kappa opioid receptor


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50271958
PNG
((3S,6R)-3-Cyclohexyl-6-(4-methoxy-benzyl)-7-(4-met...)
Show SMILES COc1ccc(C[C@@H]2CN3[C@H](C[NH+]=C3N2CC2CCC(C)CC2)C2CCCCC2)cc1
Show InChI InChI=1S/C27H41N3O/c1-20-8-10-22(11-9-20)18-29-24(16-21-12-14-25(31-2)15-13-21)19-30-26(17-28-27(29)30)23-6-4-3-5-7-23/h12-15,20,22-24,26H,3-11,16-19H2,1-2H3/p+1/t20?,22?,24-,26-/m1/s1
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n/an/a 2.33E+3n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Inhibition of Opioid receptor kappa 1 binding


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50271456
PNG
((3S,6S)-6-Cyclohexyl-7-(3-cyclohexyl-propyl)-3-met...)
Show SMILES C[C@H]1C[NH+]=C2N(CCCC3CCCCC3)[C@H](CN12)C1CCCCC1
Show InChI InChI=1S/C21H37N3/c1-17-15-22-21-23(14-8-11-18-9-4-2-5-10-18)20(16-24(17)21)19-12-6-3-7-13-19/h17-20H,2-16H2,1H3/p+1/t17-,20+/m0/s1
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n/an/a 2.48E+3n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Inhibitory activity for kappa opioid receptor


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50271992
PNG
((2R,5R)-5-cyclohexyl-1-(3-cyclohexylpropyl)-2-[(4-...)
Show SMILES COc1ccc(CC2C[N+]3=C(NCC3C3CCCCC3)N2CCCC2CCCCC2)cc1
Show InChI InChI=1S/C28H43N3O/c1-32-26-16-14-23(15-17-26)19-25-21-31-27(24-12-6-3-7-13-24)20-29-28(31)30(25)18-8-11-22-9-4-2-5-10-22/h14-17,22,24-25,27H,2-13,18-21H2,1H3/p+1
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n/an/a 2.62E+3n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Inhibition of Opioid receptor kappa 1 binding


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50272035
PNG
((2S,5R)-5-cyclohexyl-2-[(4-methoxyphenyl)methyl]-1...)
Show SMILES COc1ccc(CC2C[N+]3=C(NCC3C3CCCCC3)N2CC2CCC(C)CC2)cc1
Show InChI InChI=1S/C27H41N3O/c1-20-8-10-22(11-9-20)18-29-24(16-21-12-14-25(31-2)15-13-21)19-30-26(17-28-27(29)30)23-6-4-3-5-7-23/h12-15,20,22-24,26H,3-11,16-19H2,1-2H3/p+1
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n/an/a 2.97E+3n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Inhibition of Opioid receptor kappa 1 binding


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50271816
PNG
((3S,6S)-7-(2-Bicyclo[2.2.1]hept-2-yl-ethyl)-6-(4-m...)
Show SMILES COc1ccc(C[C@H]2CN3[C@@H](C)C[NH+]=C3N2CCC2CC3CCC2C3)cc1
Show InChI InChI=1S/C23H33N3O/c1-16-14-24-23-25(10-9-20-12-18-3-6-19(20)11-18)21(15-26(16)23)13-17-4-7-22(27-2)8-5-17/h4-5,7-8,16,18-21H,3,6,9-15H2,1-2H3/p+1/t16-,18?,19?,20?,21-/m0/s1
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n/an/a 3.02E+3n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Inhibition of Opioid receptor kappa 1 binding


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50271994
PNG
((2R,5S)-1-(2-{bicyclo[2.2.1]heptan-2-yl}ethyl)-5-c...)
Show SMILES COc1ccc(CC2C[N+]3=C(NCC3C3CCCCC3)N2CCC2CC3CCC2C3)cc1
Show InChI InChI=1S/C28H41N3O/c1-32-26-11-8-20(9-12-26)17-25-19-31-27(22-5-3-2-4-6-22)18-29-28(31)30(25)14-13-24-16-21-7-10-23(24)15-21/h8-9,11-12,21-25,27H,2-7,10,13-19H2,1H3/p+1
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n/an/a 3.02E+3n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Inhibition of Opioid receptor kappa 1 binding


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50271960
PNG
((3S,6R)-7-(3-Cyclohexyl-propyl)-6-(4-methoxy-benzy...)
Show SMILES COc1ccc(C[C@@H]2CN3[C@@H](C)C[NH+]=C3N2CCCC2CCCCC2)cc1
Show InChI InChI=1S/C23H35N3O/c1-18-16-24-23-25(14-6-9-19-7-4-3-5-8-19)21(17-26(18)23)15-20-10-12-22(27-2)13-11-20/h10-13,18-19,21H,3-9,14-17H2,1-2H3/p+1/t18-,21+/m0/s1
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n/an/a 3.13E+3n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Inhibition of Opioid receptor kappa 1 binding


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50271917
PNG
((3R,6R)-7-(1-Adamantan-1-yl-ethyl)-3-cyclohexyl-6-...)
Show SMILES COc1ccc(C[C@@H]2CN3[C@@H](C[NH+]=C3N2C(C)C23CC4CC(CC(C4)C2)C3)C2CCCCC2)cc1
Show InChI InChI=1S/C31H45N3O/c1-21(31-16-23-12-24(17-31)14-25(13-23)18-31)34-27(15-22-8-10-28(35-2)11-9-22)20-33-29(19-32-30(33)34)26-6-4-3-5-7-26/h8-11,21,23-27,29H,3-7,12-20H2,1-2H3/p+1/t21?,23?,24?,25?,27-,29+,31?/m1/s1
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n/an/a 3.18E+3n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Inhibition of Opioid receptor kappa 1 binding


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50271457
PNG
((2S,5R)-5-cyclohexyl-1-(3-cyclohexylpropyl)-2-[(4-...)
Show SMILES COc1ccc(C[C@H]2CN3[C@@H](C[NH+]=C3N2CCCC2CCCCC2)C2CCCCC2)cc1
Show InChI InChI=1S/C28H43N3O/c1-32-26-16-14-23(15-17-26)19-25-21-31-27(24-12-6-3-7-13-24)20-29-28(31)30(25)18-8-11-22-9-4-2-5-10-22/h14-17,22,24-25,27H,2-13,18-21H2,1H3/p+1/t25-,27-/m0/s1
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n/an/a 3.46E+3n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Inhibitory activity for kappa opioid receptor


J Med Chem 42: 3743-78 (1999)


Article DOI: 10.1021/jm990174v
BindingDB Entry DOI: 10.7270/Q22Z167W
More data for this
Ligand-Target Pair
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