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PubMed code 18232652

Compile data set for download or QSAR
Found 84 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Nociceptin receptor


(Homo sapiens (Human))
BDBM21842
PNG
((2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2...)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-c1ccccc1)-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](-[#8])=O
Show InChI InChI=1S/C79H129N27O22/c1-41(2)33-54(72(122)95-44(5)66(116)103-56(36-59(84)110)73(123)102-53(77(127)128)27-28-58(83)109)104-70(120)49(23-13-15-29-80)100-69(119)52(26-18-32-90-79(87)88)99-65(115)43(4)96-75(125)57(40-107)105-71(121)50(24-14-16-30-81)101-68(118)51(25-17-31-89-78(85)86)98-64(114)42(3)94-61(112)39-93-76(126)63(45(6)108)106-74(124)55(35-47-21-11-8-12-22-47)97-62(113)38-91-60(111)37-92-67(117)48(82)34-46-19-9-7-10-20-46/h7-12,19-22,41-45,48-57,63,107-108H,13-18,23-40,80-82H2,1-6H3,(H2,83,109)(H2,84,110)(H,91,111)(H,92,117)(H,93,126)(H,94,112)(H,95,122)(H,96,125)(H,97,113)(H,98,114)(H,99,115)(H,100,119)(H,101,118)(H,102,123)(H,103,116)(H,104,120)(H,105,121)(H,106,124)(H,127,128)(H4,85,86,89)(H4,87,88,90)/t42-,43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-/m0/s1
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0.130 -55.9n/an/an/an/an/a7.422



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM21844
PNG
(8-[(1R,3aR)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-y...)
Show SMILES [H][C@@]12CCCc3cccc([C@@H](CC1)N1CCC4(CC1)N(CNC4=O)c1ccccc1)c23 |r|
Show InChI InChI=1S/C26H31N3O/c30-25-26(29(18-27-25)21-9-2-1-3-10-21)14-16-28(17-15-26)23-13-12-20-7-4-6-19-8-5-11-22(23)24(19)20/h1-3,5,8-11,20,23H,4,6-7,12-18H2,(H,27,30)/t20-,23-/m1/s1
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0.390 -53.2n/an/an/an/an/a7.422



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM21845
PNG
(2-methyl-1'-[4-(propan-2-yl)cyclohexyl]-2,3-dihydr...)
Show SMILES CC(C)C1CCC(CC1)N1CCC2(CC1)C(=O)N(C)Cc1ccccc21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;1.54,6.32,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,;-2.46,4.01,)|
Show InChI InChI=1S/C23H34N2O/c1-17(2)18-8-10-20(11-9-18)25-14-12-23(13-15-25)21-7-5-4-6-19(21)16-24(3)22(23)26/h4-7,17-18,20H,8-16H2,1-3H3
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3.10 -48.1n/an/an/an/an/a7.422



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM21857
PNG
(1'-[4-(propan-2-yl)cyclohexyl]-2,3-dihydro-1H-spir...)
Show SMILES CC(C)C1CCC(CC1)N1CCC2(CC1)C(=O)NCc1ccccc21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,;-2.46,4.01,)|
Show InChI InChI=1S/C22H32N2O/c1-16(2)17-7-9-19(10-8-17)24-13-11-22(12-14-24)20-6-4-3-5-18(20)15-23-21(22)25/h3-6,16-17,19H,7-15H2,1-2H3,(H,23,25)
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4.70 -47.1n/an/an/an/an/a7.422



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM21851
PNG
(2-benzyl-1'-[4-(propan-2-yl)cyclohexyl]-2,3-dihydr...)
Show SMILES CC(C)C1CCC(CC1)N1CCC2(CC1)C(=O)N(Cc1ccccc1)Cc1ccccc21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;1.54,6.32,;1.54,7.86,;.21,8.63,;.21,10.17,;1.54,10.94,;2.88,10.17,;2.88,8.63,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,;-2.46,4.01,)|
Show InChI InChI=1S/C29H38N2O/c1-22(2)24-12-14-26(15-13-24)30-18-16-29(17-19-30)27-11-7-6-10-25(27)21-31(28(29)32)20-23-8-4-3-5-9-23/h3-11,22,24,26H,12-21H2,1-2H3
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6.60 -46.2n/an/an/an/an/a7.422



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM21847
PNG
(7-fluoro-2-methyl-1'-[4-(propan-2-yl)cyclohexyl]-2...)
Show SMILES CC(C)C1CCC(CC1)N1CCC2(CC1)C(=O)N(C)Cc1cc(F)ccc21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;1.54,6.32,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-6.46,6.32,;-5.13,4.01,;-3.79,3.24,;-2.46,4.01,)|
Show InChI InChI=1S/C23H33FN2O/c1-16(2)17-4-7-20(8-5-17)26-12-10-23(11-13-26)21-9-6-19(24)14-18(21)15-25(3)22(23)27/h6,9,14,16-17,20H,4-5,7-8,10-13,15H2,1-3H3
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8.90 -45.5n/an/an/an/an/a7.422



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM21852
PNG
(2-benzyl-5-fluoro-1'-[4-(propan-2-yl)cyclohexyl]-2...)
Show SMILES CC(C)C1CCC(CC1)N1CCC2(CC1)C(=O)N(Cc1ccccc1)Cc1cccc(F)c21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;1.54,6.32,;1.54,7.86,;.21,8.63,;.21,10.17,;1.54,10.94,;2.88,10.17,;2.88,8.63,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,;-3.79,1.7,;-2.46,4.01,)|
Show InChI InChI=1S/C29H37FN2O/c1-21(2)23-11-13-25(14-12-23)31-17-15-29(16-18-31)27-24(9-6-10-26(27)30)20-32(28(29)33)19-22-7-4-3-5-8-22/h3-10,21,23,25H,11-20H2,1-2H3
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12 -44.8n/an/an/an/an/a7.422



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM21848
PNG
(1'-(4-tert-butylcyclohexyl)-2-methyl-2,3-dihydro-1...)
Show SMILES CN1Cc2ccccc2C2(CCN(CC2)C2CCC(CC2)C(C)(C)C)C1=O |(1.54,6.32,;.21,5.55,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,;-2.46,4.01,;-1.12,3.24,;-2.46,2.47,;-2.46,.93,;-1.12,.16,;.21,.93,;.21,2.47,;-1.12,-1.38,;-2.46,-2.15,;-2.46,-3.69,;-1.12,-4.46,;.21,-3.69,;.21,-2.15,;-1.12,-6,;.21,-6.77,;-2.46,-6.77,;-1.12,-7.54,;.21,4.01,;1.54,3.24,)|
Show InChI InChI=1S/C24H36N2O/c1-23(2,3)19-9-11-20(12-10-19)26-15-13-24(14-16-26)21-8-6-5-7-18(21)17-25(4)22(24)27/h5-8,19-20H,9-17H2,1-4H3
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21 -43.4n/an/an/an/an/a7.422



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM21858
PNG
(7-fluoro-1'-[4-(propan-2-yl)cyclohexyl]-2,3-dihydr...)
Show SMILES CC(C)C1CCC(CC1)N1CCC2(CC1)C(=O)NCc1cc(F)ccc21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-6.46,6.32,;-5.13,4.01,;-3.79,3.24,;-2.46,4.01,)|
Show InChI InChI=1S/C22H31FN2O/c1-15(2)16-3-6-19(7-4-16)25-11-9-22(10-12-25)20-8-5-18(23)13-17(20)14-24-21(22)26/h5,8,13,15-16,19H,3-4,6-7,9-12,14H2,1-2H3,(H,24,26)
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23 -43.2n/an/an/an/an/a7.422



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM21853
PNG
(2-benzyl-7-fluoro-1'-[4-(propan-2-yl)cyclohexyl]-2...)
Show SMILES CC(C)C1CCC(CC1)N1CCC2(CC1)C(=O)N(Cc1ccccc1)Cc1cc(F)ccc21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;1.54,6.32,;1.54,7.86,;.21,8.63,;.21,10.17,;1.54,10.94,;2.88,10.17,;2.88,8.63,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-6.46,6.32,;-5.13,4.01,;-3.79,3.24,;-2.46,4.01,)|
Show InChI InChI=1S/C29H37FN2O/c1-21(2)23-8-11-26(12-9-23)31-16-14-29(15-17-31)27-13-10-25(30)18-24(27)20-32(28(29)33)19-22-6-4-3-5-7-22/h3-7,10,13,18,21,23,26H,8-9,11-12,14-17,19-20H2,1-2H3
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26 -42.9n/an/an/an/an/a7.422



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM21859
PNG
(1'-(4-tert-butylcyclohexyl)-2,3-dihydro-1H-spiro[i...)
Show SMILES CC(C)(C)C1CCC(CC1)N1CCC2(CC1)C(=O)NCc1ccccc21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-7.54,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,;-2.46,4.01,)|
Show InChI InChI=1S/C23H34N2O/c1-22(2,3)18-8-10-19(11-9-18)25-14-12-23(13-15-25)20-7-5-4-6-17(20)16-24-21(23)26/h4-7,18-19H,8-16H2,1-3H3,(H,24,26)
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42 -41.7n/an/an/an/an/a7.422



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM21844
PNG
(8-[(1R,3aR)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-y...)
Show SMILES [H][C@@]12CCCc3cccc([C@@H](CC1)N1CCC4(CC1)N(CNC4=O)c1ccccc1)c23 |r|
Show InChI InChI=1S/C26H31N3O/c30-25-26(29(18-27-25)21-9-2-1-3-10-21)14-16-28(17-15-26)23-13-12-20-7-4-6-19-8-5-11-22(23)24(19)20/h1-3,5,8-11,20,23H,4,6-7,12-18H2,(H,27,30)/t20-,23-/m1/s1
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47n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM21854
PNG
(2-benzyl-1'-(4-tert-butylcyclohexyl)-2,3-dihydro-1...)
Show SMILES CC(C)(C)C1CCC(CC1)N1CCC2(CC1)C(=O)N(Cc1ccccc1)Cc1ccccc21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-7.54,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;1.54,6.32,;1.54,7.86,;.21,8.63,;.21,10.17,;1.54,10.94,;2.88,10.17,;2.88,8.63,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,;-2.46,4.01,)|
Show InChI InChI=1S/C30H40N2O/c1-29(2,3)25-13-15-26(16-14-25)31-19-17-30(18-20-31)27-12-8-7-11-24(27)22-32(28(30)33)21-23-9-5-4-6-10-23/h4-12,25-26H,13-22H2,1-3H3
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51 -41.2n/an/an/an/an/a7.422



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM21862
PNG
(N-benzyl-4-phenyl-1-[4-(propan-2-yl)cyclohexyl]pip...)
Show SMILES CC(C)C1CCC(CC1)N1CCC(CC1)(C(=O)NCc1ccccc1)c1ccccc1 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;1.54,6.32,;1.54,7.86,;.21,8.63,;.21,10.17,;1.54,10.94,;2.88,10.17,;2.88,8.63,;-2.46,4.01,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,)|
Show InChI InChI=1S/C28H38N2O/c1-22(2)24-13-15-26(16-14-24)30-19-17-28(18-20-30,25-11-7-4-8-12-25)27(31)29-21-23-9-5-3-6-10-23/h3-12,22,24,26H,13-21H2,1-2H3,(H,29,31)
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65 -40.6n/an/an/an/an/a7.422



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM21855
PNG
(2-benzyl-1'-(4-tert-butylcyclohexyl)-5-fluoro-2,3-...)
Show SMILES CC(C)(C)C1CCC(CC1)N1CCC2(CC1)C(=O)N(Cc1ccccc1)Cc1cccc(F)c21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-7.54,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;1.54,6.32,;1.54,7.86,;.21,8.63,;.21,10.17,;1.54,10.94,;2.88,10.17,;2.88,8.63,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,;-3.79,1.7,;-2.46,4.01,)|
Show InChI InChI=1S/C30H39FN2O/c1-29(2,3)24-12-14-25(15-13-24)32-18-16-30(17-19-32)27-23(10-7-11-26(27)31)21-33(28(30)34)20-22-8-5-4-6-9-22/h4-11,24-25H,12-21H2,1-3H3
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81 -40.1n/an/an/an/an/a7.422



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM21844
PNG
(8-[(1R,3aR)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-y...)
Show SMILES [H][C@@]12CCCc3cccc([C@@H](CC1)N1CCC4(CC1)N(CNC4=O)c1ccccc1)c23 |r|
Show InChI InChI=1S/C26H31N3O/c30-25-26(29(18-27-25)21-9-2-1-3-10-21)14-16-28(17-15-26)23-13-12-20-7-4-6-19-8-5-11-22(23)24(19)20/h1-3,5,8-11,20,23H,4,6-7,12-18H2,(H,27,30)/t20-,23-/m1/s1
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89n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM21860
PNG
(1'-(4-tert-butylcyclohexyl)-7-fluoro-2,3-dihydro-1...)
Show SMILES CC(C)(C)C1CCC(CC1)N1CCC2(CC1)C(=O)NCc1cc(F)ccc21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-7.54,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-6.46,6.32,;-5.13,4.01,;-3.79,3.24,;-2.46,4.01,)|
Show InChI InChI=1S/C23H33FN2O/c1-22(2,3)17-4-7-19(8-5-17)26-12-10-23(11-13-26)20-9-6-18(24)14-16(20)15-25-21(23)27/h6,9,14,17,19H,4-5,7-8,10-13,15H2,1-3H3,(H,25,27)
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90 -39.8n/an/an/an/an/a7.422



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM21863
PNG
(4-phenyl-1-[4-(propan-2-yl)cyclohexyl]piperidine-4...)
Show SMILES CC(C)C1CCC(CC1)N1CCC(CC1)(C(N)=O)c1ccccc1 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;.21,5.55,;1.54,3.24,;-2.46,4.01,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,)|
Show InChI InChI=1S/C21H32N2O/c1-16(2)17-8-10-19(11-9-17)23-14-12-21(13-15-23,20(22)24)18-6-4-3-5-7-18/h3-7,16-17,19H,8-15H2,1-2H3,(H2,22,24)
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92 -39.8n/an/an/an/an/a7.422



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM21854
PNG
(2-benzyl-1'-(4-tert-butylcyclohexyl)-2,3-dihydro-1...)
Show SMILES CC(C)(C)C1CCC(CC1)N1CCC2(CC1)C(=O)N(Cc1ccccc1)Cc1ccccc21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-7.54,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;1.54,6.32,;1.54,7.86,;.21,8.63,;.21,10.17,;1.54,10.94,;2.88,10.17,;2.88,8.63,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,;-2.46,4.01,)|
Show InChI InChI=1S/C30H40N2O/c1-29(2,3)25-13-15-26(16-14-25)31-19-17-30(18-20-31)27-12-8-7-11-24(27)22-32(28(30)33)21-23-9-5-4-6-10-23/h4-12,25-26H,13-22H2,1-3H3
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97n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM21847
PNG
(7-fluoro-2-methyl-1'-[4-(propan-2-yl)cyclohexyl]-2...)
Show SMILES CC(C)C1CCC(CC1)N1CCC2(CC1)C(=O)N(C)Cc1cc(F)ccc21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;1.54,6.32,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-6.46,6.32,;-5.13,4.01,;-3.79,3.24,;-2.46,4.01,)|
Show InChI InChI=1S/C23H33FN2O/c1-16(2)17-4-7-20(8-5-17)26-12-10-23(11-13-26)21-9-6-19(24)14-18(21)15-25(3)22(23)27/h6,9,14,16-17,20H,4-5,7-8,10-13,15H2,1-3H3
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103n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM21852
PNG
(2-benzyl-5-fluoro-1'-[4-(propan-2-yl)cyclohexyl]-2...)
Show SMILES CC(C)C1CCC(CC1)N1CCC2(CC1)C(=O)N(Cc1ccccc1)Cc1cccc(F)c21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;1.54,6.32,;1.54,7.86,;.21,8.63,;.21,10.17,;1.54,10.94,;2.88,10.17,;2.88,8.63,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,;-3.79,1.7,;-2.46,4.01,)|
Show InChI InChI=1S/C29H37FN2O/c1-21(2)23-11-13-25(14-12-23)31-17-15-29(16-18-31)27-24(9-6-10-26(27)30)20-32(28(29)33)19-22-7-4-3-5-8-22/h3-10,21,23,25H,11-20H2,1-2H3
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123n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM21861
PNG
(N-methyl-4-phenyl-1-[4-(propan-2-yl)cyclohexyl]pip...)
Show SMILES CNC(=O)C1(CCN(CC1)C1CCC(CC1)C(C)C)c1ccccc1 |(1.54,6.32,;.21,5.55,;.21,4.01,;1.54,3.24,;-1.12,3.24,;-2.46,2.47,;-2.46,.93,;-1.12,.16,;.21,.93,;.21,2.47,;-1.12,-1.38,;-2.46,-2.15,;-2.46,-3.69,;-1.12,-4.46,;.21,-3.69,;.21,-2.15,;-1.12,-6,;.21,-6.77,;-2.46,-6.77,;-2.46,4.01,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,)|
Show InChI InChI=1S/C22H34N2O/c1-17(2)18-9-11-20(12-10-18)24-15-13-22(14-16-24,21(25)23-3)19-7-5-4-6-8-19/h4-8,17-18,20H,9-16H2,1-3H3,(H,23,25)
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130 -38.9n/an/an/an/an/a7.422



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM21856
PNG
(2-benzyl-1'-(4-tert-butylcyclohexyl)-7-fluoro-2,3-...)
Show SMILES CC(C)(C)C1CCC(CC1)N1CCC2(CC1)C(=O)N(Cc1ccccc1)Cc1cc(F)ccc21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-7.54,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;1.54,6.32,;1.54,7.86,;.21,8.63,;.21,10.17,;1.54,10.94,;2.88,10.17,;2.88,8.63,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-6.46,6.32,;-5.13,4.01,;-3.79,3.24,;-2.46,4.01,)|
Show InChI InChI=1S/C30H39FN2O/c1-29(2,3)24-9-12-26(13-10-24)32-17-15-30(16-18-32)27-14-11-25(31)19-23(27)21-33(28(30)34)20-22-7-5-4-6-8-22/h4-8,11,14,19,24,26H,9-10,12-13,15-18,20-21H2,1-3H3
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136 -38.8n/an/an/an/an/a7.422



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM21850
PNG
(1'-(4-tert-butylcyclohexyl)-7-fluoro-2-methyl-2,3-...)
Show SMILES CN1Cc2cc(F)ccc2C2(CCN(CC2)C2CCC(CC2)C(C)(C)C)C1=O |(1.54,6.32,;.21,5.55,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-6.46,6.32,;-5.13,4.01,;-3.79,3.24,;-2.46,4.01,;-1.12,3.24,;-2.46,2.47,;-2.46,.93,;-1.12,.16,;.21,.93,;.21,2.47,;-1.12,-1.38,;-2.46,-2.15,;-2.46,-3.69,;-1.12,-4.46,;.21,-3.69,;.21,-2.15,;-1.12,-6,;.21,-6.77,;-2.46,-6.77,;-1.12,-7.54,;.21,4.01,;1.54,3.24,)|
Show InChI InChI=1S/C24H35FN2O/c1-23(2,3)18-5-8-20(9-6-18)27-13-11-24(12-14-27)21-10-7-19(25)15-17(21)16-26(4)22(24)28/h7,10,15,18,20H,5-6,8-9,11-14,16H2,1-4H3
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147 -38.6n/an/an/an/an/a7.422



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM21848
PNG
(1'-(4-tert-butylcyclohexyl)-2-methyl-2,3-dihydro-1...)
Show SMILES CN1Cc2ccccc2C2(CCN(CC2)C2CCC(CC2)C(C)(C)C)C1=O |(1.54,6.32,;.21,5.55,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,;-2.46,4.01,;-1.12,3.24,;-2.46,2.47,;-2.46,.93,;-1.12,.16,;.21,.93,;.21,2.47,;-1.12,-1.38,;-2.46,-2.15,;-2.46,-3.69,;-1.12,-4.46,;.21,-3.69,;.21,-2.15,;-1.12,-6,;.21,-6.77,;-2.46,-6.77,;-1.12,-7.54,;.21,4.01,;1.54,3.24,)|
Show InChI InChI=1S/C24H36N2O/c1-23(2,3)19-9-11-20(12-10-19)26-15-13-24(14-16-26)21-8-6-5-7-18(21)17-25(4)22(24)27/h5-8,19-20H,9-17H2,1-4H3
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178n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM21846
PNG
(5-fluoro-2-methyl-1'-[4-(propan-2-yl)cyclohexyl]-2...)
Show SMILES CC(C)C1CCC(CC1)N1CCC2(CC1)C(=O)N(C)Cc1cccc(F)c21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;1.54,6.32,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,;-3.79,1.7,;-2.46,4.01,)|
Show InChI InChI=1S/C23H33FN2O/c1-16(2)17-7-9-19(10-8-17)26-13-11-23(12-14-26)21-18(5-4-6-20(21)24)15-25(3)22(23)27/h4-6,16-17,19H,7-15H2,1-3H3
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186 -38.0n/an/an/an/an/a7.422



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM21855
PNG
(2-benzyl-1'-(4-tert-butylcyclohexyl)-5-fluoro-2,3-...)
Show SMILES CC(C)(C)C1CCC(CC1)N1CCC2(CC1)C(=O)N(Cc1ccccc1)Cc1cccc(F)c21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-7.54,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;1.54,6.32,;1.54,7.86,;.21,8.63,;.21,10.17,;1.54,10.94,;2.88,10.17,;2.88,8.63,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,;-3.79,1.7,;-2.46,4.01,)|
Show InChI InChI=1S/C30H39FN2O/c1-29(2,3)24-12-14-25(15-13-24)32-18-16-30(17-19-32)27-23(10-7-11-26(27)31)21-33(28(30)34)20-22-8-5-4-6-9-22/h4-11,24-25H,12-21H2,1-3H3
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190n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM21854
PNG
(2-benzyl-1'-(4-tert-butylcyclohexyl)-2,3-dihydro-1...)
Show SMILES CC(C)(C)C1CCC(CC1)N1CCC2(CC1)C(=O)N(Cc1ccccc1)Cc1ccccc21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-7.54,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;1.54,6.32,;1.54,7.86,;.21,8.63,;.21,10.17,;1.54,10.94,;2.88,10.17,;2.88,8.63,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,;-2.46,4.01,)|
Show InChI InChI=1S/C30H40N2O/c1-29(2,3)25-13-15-26(16-14-25)31-19-17-30(18-20-31)27-12-8-7-11-24(27)22-32(28(30)33)21-23-9-5-4-6-10-23/h4-12,25-26H,13-22H2,1-3H3
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215n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM21855
PNG
(2-benzyl-1'-(4-tert-butylcyclohexyl)-5-fluoro-2,3-...)
Show SMILES CC(C)(C)C1CCC(CC1)N1CCC2(CC1)C(=O)N(Cc1ccccc1)Cc1cccc(F)c21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-7.54,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;1.54,6.32,;1.54,7.86,;.21,8.63,;.21,10.17,;1.54,10.94,;2.88,10.17,;2.88,8.63,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,;-3.79,1.7,;-2.46,4.01,)|
Show InChI InChI=1S/C30H39FN2O/c1-29(2,3)24-12-14-25(15-13-24)32-18-16-30(17-19-32)27-23(10-7-11-26(27)31)21-33(28(30)34)20-22-8-5-4-6-9-22/h4-11,24-25H,12-21H2,1-3H3
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247n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM21849
PNG
(1'-(4-tert-butylcyclohexyl)-5-fluoro-2-methyl-2,3-...)
Show SMILES CN1Cc2cccc(F)c2C2(CCN(CC2)C2CCC(CC2)C(C)(C)C)C1=O |(1.54,6.32,;.21,5.55,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,;-3.79,1.7,;-2.46,4.01,;-1.12,3.24,;-2.46,2.47,;-2.46,.93,;-1.12,.16,;.21,.93,;.21,2.47,;-1.12,-1.38,;-2.46,-2.15,;-2.46,-3.69,;-1.12,-4.46,;.21,-3.69,;.21,-2.15,;-1.12,-6,;.21,-6.77,;-2.46,-6.77,;-1.12,-7.54,;.21,4.01,;1.54,3.24,)|
Show InChI InChI=1S/C24H35FN2O/c1-23(2,3)18-8-10-19(11-9-18)27-14-12-24(13-15-27)21-17(6-5-7-20(21)25)16-26(4)22(24)28/h5-7,18-19H,8-16H2,1-4H3
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395 -36.2n/an/an/an/an/a7.422



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM21846
PNG
(5-fluoro-2-methyl-1'-[4-(propan-2-yl)cyclohexyl]-2...)
Show SMILES CC(C)C1CCC(CC1)N1CCC2(CC1)C(=O)N(C)Cc1cccc(F)c21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;1.54,6.32,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,;-3.79,1.7,;-2.46,4.01,)|
Show InChI InChI=1S/C23H33FN2O/c1-16(2)17-7-9-19(10-8-17)26-13-11-23(12-14-26)21-18(5-4-6-20(21)24)15-25(3)22(23)27/h4-6,16-17,19H,7-15H2,1-3H3
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412n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM21845
PNG
(2-methyl-1'-[4-(propan-2-yl)cyclohexyl]-2,3-dihydr...)
Show SMILES CC(C)C1CCC(CC1)N1CCC2(CC1)C(=O)N(C)Cc1ccccc21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;1.54,6.32,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,;-2.46,4.01,)|
Show InChI InChI=1S/C23H34N2O/c1-17(2)18-8-10-20(11-9-18)25-14-12-23(13-15-25)21-7-5-4-6-19(21)16-24(3)22(23)26/h4-7,17-18,20H,8-16H2,1-3H3
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476n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM21847
PNG
(7-fluoro-2-methyl-1'-[4-(propan-2-yl)cyclohexyl]-2...)
Show SMILES CC(C)C1CCC(CC1)N1CCC2(CC1)C(=O)N(C)Cc1cc(F)ccc21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;1.54,6.32,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-6.46,6.32,;-5.13,4.01,;-3.79,3.24,;-2.46,4.01,)|
Show InChI InChI=1S/C23H33FN2O/c1-16(2)17-4-7-20(8-5-17)26-12-10-23(11-13-26)21-9-6-19(24)14-18(21)15-25(3)22(23)27/h6,9,14,16-17,20H,4-5,7-8,10-13,15H2,1-3H3
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540n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM21845
PNG
(2-methyl-1'-[4-(propan-2-yl)cyclohexyl]-2,3-dihydr...)
Show SMILES CC(C)C1CCC(CC1)N1CCC2(CC1)C(=O)N(C)Cc1ccccc21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;1.54,6.32,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,;-2.46,4.01,)|
Show InChI InChI=1S/C23H34N2O/c1-17(2)18-8-10-20(11-9-18)25-14-12-23(13-15-25)21-7-5-4-6-19(21)16-24(3)22(23)26/h4-7,17-18,20H,8-16H2,1-3H3
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557n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM21851
PNG
(2-benzyl-1'-[4-(propan-2-yl)cyclohexyl]-2,3-dihydr...)
Show SMILES CC(C)C1CCC(CC1)N1CCC2(CC1)C(=O)N(Cc1ccccc1)Cc1ccccc21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;1.54,6.32,;1.54,7.86,;.21,8.63,;.21,10.17,;1.54,10.94,;2.88,10.17,;2.88,8.63,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,;-2.46,4.01,)|
Show InChI InChI=1S/C29H38N2O/c1-22(2)24-12-14-26(15-13-24)30-18-16-29(17-19-30)27-11-7-6-10-25(27)21-31(28(29)32)20-23-8-4-3-5-9-23/h3-11,22,24,26H,12-21H2,1-2H3
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928n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM21848
PNG
(1'-(4-tert-butylcyclohexyl)-2-methyl-2,3-dihydro-1...)
Show SMILES CN1Cc2ccccc2C2(CCN(CC2)C2CCC(CC2)C(C)(C)C)C1=O |(1.54,6.32,;.21,5.55,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,;-2.46,4.01,;-1.12,3.24,;-2.46,2.47,;-2.46,.93,;-1.12,.16,;.21,.93,;.21,2.47,;-1.12,-1.38,;-2.46,-2.15,;-2.46,-3.69,;-1.12,-4.46,;.21,-3.69,;.21,-2.15,;-1.12,-6,;.21,-6.77,;-2.46,-6.77,;-1.12,-7.54,;.21,4.01,;1.54,3.24,)|
Show InChI InChI=1S/C24H36N2O/c1-23(2,3)19-9-11-20(12-10-19)26-15-13-24(14-16-26)21-8-6-5-7-18(21)17-25(4)22(24)27/h5-8,19-20H,9-17H2,1-4H3
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1.01E+3n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM21856
PNG
(2-benzyl-1'-(4-tert-butylcyclohexyl)-7-fluoro-2,3-...)
Show SMILES CC(C)(C)C1CCC(CC1)N1CCC2(CC1)C(=O)N(Cc1ccccc1)Cc1cc(F)ccc21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-7.54,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;1.54,6.32,;1.54,7.86,;.21,8.63,;.21,10.17,;1.54,10.94,;2.88,10.17,;2.88,8.63,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-6.46,6.32,;-5.13,4.01,;-3.79,3.24,;-2.46,4.01,)|
Show InChI InChI=1S/C30H39FN2O/c1-29(2,3)24-9-12-26(13-10-24)32-17-15-30(16-18-32)27-14-11-25(31)19-23(27)21-33(28(30)34)20-22-7-5-4-6-8-22/h4-8,11,14,19,24,26H,9-10,12-13,15-18,20-21H2,1-3H3
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1.10E+3n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM21850
PNG
(1'-(4-tert-butylcyclohexyl)-7-fluoro-2-methyl-2,3-...)
Show SMILES CN1Cc2cc(F)ccc2C2(CCN(CC2)C2CCC(CC2)C(C)(C)C)C1=O |(1.54,6.32,;.21,5.55,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-6.46,6.32,;-5.13,4.01,;-3.79,3.24,;-2.46,4.01,;-1.12,3.24,;-2.46,2.47,;-2.46,.93,;-1.12,.16,;.21,.93,;.21,2.47,;-1.12,-1.38,;-2.46,-2.15,;-2.46,-3.69,;-1.12,-4.46,;.21,-3.69,;.21,-2.15,;-1.12,-6,;.21,-6.77,;-2.46,-6.77,;-1.12,-7.54,;.21,4.01,;1.54,3.24,)|
Show InChI InChI=1S/C24H35FN2O/c1-23(2,3)18-5-8-20(9-6-18)27-13-11-24(12-14-27)21-10-7-19(25)15-17(21)16-26(4)22(24)28/h7,10,15,18,20H,5-6,8-9,11-14,16H2,1-4H3
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1.15E+3n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM21851
PNG
(2-benzyl-1'-[4-(propan-2-yl)cyclohexyl]-2,3-dihydr...)
Show SMILES CC(C)C1CCC(CC1)N1CCC2(CC1)C(=O)N(Cc1ccccc1)Cc1ccccc21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;1.54,6.32,;1.54,7.86,;.21,8.63,;.21,10.17,;1.54,10.94,;2.88,10.17,;2.88,8.63,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,;-2.46,4.01,)|
Show InChI InChI=1S/C29H38N2O/c1-22(2)24-12-14-26(15-13-24)30-18-16-29(17-19-30)27-11-7-6-10-25(27)21-31(28(29)32)20-23-8-4-3-5-9-23/h3-11,22,24,26H,12-21H2,1-2H3
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1.34E+3n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM21844
PNG
(8-[(1R,3aR)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-y...)
Show SMILES [H][C@@]12CCCc3cccc([C@@H](CC1)N1CCC4(CC1)N(CNC4=O)c1ccccc1)c23 |r|
Show InChI InChI=1S/C26H31N3O/c30-25-26(29(18-27-25)21-9-2-1-3-10-21)14-16-28(17-15-26)23-13-12-20-7-4-6-19-8-5-11-22(23)24(19)20/h1-3,5,8-11,20,23H,4,6-7,12-18H2,(H,27,30)/t20-,23-/m1/s1
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1.38E+3n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM21856
PNG
(2-benzyl-1'-(4-tert-butylcyclohexyl)-7-fluoro-2,3-...)
Show SMILES CC(C)(C)C1CCC(CC1)N1CCC2(CC1)C(=O)N(Cc1ccccc1)Cc1cc(F)ccc21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-7.54,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;1.54,6.32,;1.54,7.86,;.21,8.63,;.21,10.17,;1.54,10.94,;2.88,10.17,;2.88,8.63,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-6.46,6.32,;-5.13,4.01,;-3.79,3.24,;-2.46,4.01,)|
Show InChI InChI=1S/C30H39FN2O/c1-29(2,3)24-9-12-26(13-10-24)32-17-15-30(16-18-32)27-14-11-25(31)19-23(27)21-33(28(30)34)20-22-7-5-4-6-8-22/h4-8,11,14,19,24,26H,9-10,12-13,15-18,20-21H2,1-3H3
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1.58E+3n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM21853
PNG
(2-benzyl-7-fluoro-1'-[4-(propan-2-yl)cyclohexyl]-2...)
Show SMILES CC(C)C1CCC(CC1)N1CCC2(CC1)C(=O)N(Cc1ccccc1)Cc1cc(F)ccc21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;1.54,6.32,;1.54,7.86,;.21,8.63,;.21,10.17,;1.54,10.94,;2.88,10.17,;2.88,8.63,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-6.46,6.32,;-5.13,4.01,;-3.79,3.24,;-2.46,4.01,)|
Show InChI InChI=1S/C29H37FN2O/c1-21(2)23-8-11-26(12-9-23)31-16-14-29(15-17-31)27-13-10-25(30)18-24(27)20-32(28(29)33)19-22-6-4-3-5-7-22/h3-7,10,13,18,21,23,26H,8-9,11-12,14-17,19-20H2,1-2H3
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1.88E+3n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM21853
PNG
(2-benzyl-7-fluoro-1'-[4-(propan-2-yl)cyclohexyl]-2...)
Show SMILES CC(C)C1CCC(CC1)N1CCC2(CC1)C(=O)N(Cc1ccccc1)Cc1cc(F)ccc21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;1.54,6.32,;1.54,7.86,;.21,8.63,;.21,10.17,;1.54,10.94,;2.88,10.17,;2.88,8.63,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-6.46,6.32,;-5.13,4.01,;-3.79,3.24,;-2.46,4.01,)|
Show InChI InChI=1S/C29H37FN2O/c1-21(2)23-8-11-26(12-9-23)31-16-14-29(15-17-31)27-13-10-25(30)18-24(27)20-32(28(29)33)19-22-6-4-3-5-7-22/h3-7,10,13,18,21,23,26H,8-9,11-12,14-17,19-20H2,1-2H3
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1.92E+3n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM21846
PNG
(5-fluoro-2-methyl-1'-[4-(propan-2-yl)cyclohexyl]-2...)
Show SMILES CC(C)C1CCC(CC1)N1CCC2(CC1)C(=O)N(C)Cc1cccc(F)c21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;1.54,6.32,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,;-3.79,1.7,;-2.46,4.01,)|
Show InChI InChI=1S/C23H33FN2O/c1-16(2)17-7-9-19(10-8-17)26-13-11-23(12-14-26)21-18(5-4-6-20(21)24)15-25(3)22(23)27/h4-6,16-17,19H,7-15H2,1-3H3
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2.08E+3n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM21862
PNG
(N-benzyl-4-phenyl-1-[4-(propan-2-yl)cyclohexyl]pip...)
Show SMILES CC(C)C1CCC(CC1)N1CCC(CC1)(C(=O)NCc1ccccc1)c1ccccc1 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;1.54,6.32,;1.54,7.86,;.21,8.63,;.21,10.17,;1.54,10.94,;2.88,10.17,;2.88,8.63,;-2.46,4.01,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,)|
Show InChI InChI=1S/C28H38N2O/c1-22(2)24-13-15-26(16-14-24)30-19-17-28(18-20-30,25-11-7-4-8-12-25)27(31)29-21-23-9-5-3-6-10-23/h3-12,22,24,26H,13-21H2,1-2H3,(H,29,31)
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2.60E+3n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM21842
PNG
((2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2...)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-c1ccccc1)-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](-[#8])=O
Show InChI InChI=1S/C79H129N27O22/c1-41(2)33-54(72(122)95-44(5)66(116)103-56(36-59(84)110)73(123)102-53(77(127)128)27-28-58(83)109)104-70(120)49(23-13-15-29-80)100-69(119)52(26-18-32-90-79(87)88)99-65(115)43(4)96-75(125)57(40-107)105-71(121)50(24-14-16-30-81)101-68(118)51(25-17-31-89-78(85)86)98-64(114)42(3)94-61(112)39-93-76(126)63(45(6)108)106-74(124)55(35-47-21-11-8-12-22-47)97-62(113)38-91-60(111)37-92-67(117)48(82)34-46-19-9-7-10-20-46/h7-12,19-22,41-45,48-57,63,107-108H,13-18,23-40,80-82H2,1-6H3,(H2,83,109)(H2,84,110)(H,91,111)(H,92,117)(H,93,126)(H,94,112)(H,95,122)(H,96,125)(H,97,113)(H,98,114)(H,99,115)(H,100,119)(H,101,118)(H,102,123)(H,103,116)(H,104,120)(H,105,121)(H,106,124)(H,127,128)(H4,85,86,89)(H4,87,88,90)/t42-,43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-/m0/s1
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3.03E+3n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM21850
PNG
(1'-(4-tert-butylcyclohexyl)-7-fluoro-2-methyl-2,3-...)
Show SMILES CN1Cc2cc(F)ccc2C2(CCN(CC2)C2CCC(CC2)C(C)(C)C)C1=O |(1.54,6.32,;.21,5.55,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-6.46,6.32,;-5.13,4.01,;-3.79,3.24,;-2.46,4.01,;-1.12,3.24,;-2.46,2.47,;-2.46,.93,;-1.12,.16,;.21,.93,;.21,2.47,;-1.12,-1.38,;-2.46,-2.15,;-2.46,-3.69,;-1.12,-4.46,;.21,-3.69,;.21,-2.15,;-1.12,-6,;.21,-6.77,;-2.46,-6.77,;-1.12,-7.54,;.21,4.01,;1.54,3.24,)|
Show InChI InChI=1S/C24H35FN2O/c1-23(2,3)18-5-8-20(9-6-18)27-13-11-24(12-14-27)21-10-7-19(25)15-17(21)16-26(4)22(24)28/h7,10,15,18,20H,5-6,8-9,11-14,16H2,1-4H3
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3.50E+3n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM21849
PNG
(1'-(4-tert-butylcyclohexyl)-5-fluoro-2-methyl-2,3-...)
Show SMILES CN1Cc2cccc(F)c2C2(CCN(CC2)C2CCC(CC2)C(C)(C)C)C1=O |(1.54,6.32,;.21,5.55,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,;-3.79,1.7,;-2.46,4.01,;-1.12,3.24,;-2.46,2.47,;-2.46,.93,;-1.12,.16,;.21,.93,;.21,2.47,;-1.12,-1.38,;-2.46,-2.15,;-2.46,-3.69,;-1.12,-4.46,;.21,-3.69,;.21,-2.15,;-1.12,-6,;.21,-6.77,;-2.46,-6.77,;-1.12,-7.54,;.21,4.01,;1.54,3.24,)|
Show InChI InChI=1S/C24H35FN2O/c1-23(2,3)18-8-10-19(11-9-18)27-14-12-24(13-15-27)21-17(6-5-7-20(21)25)16-26(4)22(24)28/h5-7,18-19H,8-16H2,1-4H3
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3.60E+3n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM21860
PNG
(1'-(4-tert-butylcyclohexyl)-7-fluoro-2,3-dihydro-1...)
Show SMILES CC(C)(C)C1CCC(CC1)N1CCC2(CC1)C(=O)NCc1cc(F)ccc21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-7.54,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-6.46,6.32,;-5.13,4.01,;-3.79,3.24,;-2.46,4.01,)|
Show InChI InChI=1S/C23H33FN2O/c1-22(2,3)17-4-7-19(8-5-17)26-12-10-23(11-13-26)20-9-6-18(24)14-16(20)15-25-21(23)27/h6,9,14,17,19H,4-5,7-8,10-13,15H2,1-3H3,(H,25,27)
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3.64E+3n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM21857
PNG
(1'-[4-(propan-2-yl)cyclohexyl]-2,3-dihydro-1H-spir...)
Show SMILES CC(C)C1CCC(CC1)N1CCC2(CC1)C(=O)NCc1ccccc21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,;-2.46,4.01,)|
Show InChI InChI=1S/C22H32N2O/c1-16(2)17-7-9-19(10-8-17)24-13-11-22(12-14-24)20-6-4-3-5-18(20)15-23-21(22)25/h3-6,16-17,19H,7-15H2,1-2H3,(H,23,25)
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3.83E+3n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM21859
PNG
(1'-(4-tert-butylcyclohexyl)-2,3-dihydro-1H-spiro[i...)
Show SMILES CC(C)(C)C1CCC(CC1)N1CCC2(CC1)C(=O)NCc1ccccc21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-7.54,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,;-2.46,4.01,)|
Show InChI InChI=1S/C23H34N2O/c1-22(2,3)18-8-10-19(11-9-18)25-14-12-23(13-15-25)20-7-5-4-6-17(20)16-24-21(23)26/h4-7,18-19H,8-16H2,1-3H3,(H,24,26)
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3.84E+3n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM21858
PNG
(7-fluoro-1'-[4-(propan-2-yl)cyclohexyl]-2,3-dihydr...)
Show SMILES CC(C)C1CCC(CC1)N1CCC2(CC1)C(=O)NCc1cc(F)ccc21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-6.46,6.32,;-5.13,4.01,;-3.79,3.24,;-2.46,4.01,)|
Show InChI InChI=1S/C22H31FN2O/c1-15(2)16-3-6-19(7-4-16)25-11-9-22(10-12-25)20-8-5-18(23)13-17(20)14-24-21(22)26/h5,8,13,15-16,19H,3-4,6-7,9-12,14H2,1-2H3,(H,24,26)
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3.98E+3n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM21860
PNG
(1'-(4-tert-butylcyclohexyl)-7-fluoro-2,3-dihydro-1...)
Show SMILES CC(C)(C)C1CCC(CC1)N1CCC2(CC1)C(=O)NCc1cc(F)ccc21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-7.54,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-6.46,6.32,;-5.13,4.01,;-3.79,3.24,;-2.46,4.01,)|
Show InChI InChI=1S/C23H33FN2O/c1-22(2,3)17-4-7-19(8-5-17)26-12-10-23(11-13-26)20-9-6-18(24)14-16(20)15-25-21(23)27/h6,9,14,17,19H,4-5,7-8,10-13,15H2,1-3H3,(H,25,27)
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5.16E+3n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM21857
PNG
(1'-[4-(propan-2-yl)cyclohexyl]-2,3-dihydro-1H-spir...)
Show SMILES CC(C)C1CCC(CC1)N1CCC2(CC1)C(=O)NCc1ccccc21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,;-2.46,4.01,)|
Show InChI InChI=1S/C22H32N2O/c1-16(2)17-7-9-19(10-8-17)24-13-11-22(12-14-24)20-6-4-3-5-18(20)15-23-21(22)25/h3-6,16-17,19H,7-15H2,1-2H3,(H,23,25)
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5.41E+3n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM21859
PNG
(1'-(4-tert-butylcyclohexyl)-2,3-dihydro-1H-spiro[i...)
Show SMILES CC(C)(C)C1CCC(CC1)N1CCC2(CC1)C(=O)NCc1ccccc21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-7.54,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,;-2.46,4.01,)|
Show InChI InChI=1S/C23H34N2O/c1-22(2,3)18-8-10-19(11-9-18)25-14-12-23(13-15-25)20-7-5-4-6-17(20)16-24-21(23)26/h4-7,18-19H,8-16H2,1-3H3,(H,24,26)
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6.14E+3n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM21852
PNG
(2-benzyl-5-fluoro-1'-[4-(propan-2-yl)cyclohexyl]-2...)
Show SMILES CC(C)C1CCC(CC1)N1CCC2(CC1)C(=O)N(Cc1ccccc1)Cc1cccc(F)c21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;1.54,6.32,;1.54,7.86,;.21,8.63,;.21,10.17,;1.54,10.94,;2.88,10.17,;2.88,8.63,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,;-3.79,1.7,;-2.46,4.01,)|
Show InChI InChI=1S/C29H37FN2O/c1-21(2)23-11-13-25(14-12-23)31-17-15-29(16-18-31)27-24(9-6-10-26(27)30)20-32(28(29)33)19-22-7-4-3-5-8-22/h3-10,21,23,25H,11-20H2,1-2H3
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6.50E+3n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM21858
PNG
(7-fluoro-1'-[4-(propan-2-yl)cyclohexyl]-2,3-dihydr...)
Show SMILES CC(C)C1CCC(CC1)N1CCC2(CC1)C(=O)NCc1cc(F)ccc21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-6.46,6.32,;-5.13,4.01,;-3.79,3.24,;-2.46,4.01,)|
Show InChI InChI=1S/C22H31FN2O/c1-15(2)16-3-6-19(7-4-16)25-11-9-22(10-12-25)20-8-5-18(23)13-17(20)14-24-21(22)26/h5,8,13,15-16,19H,3-4,6-7,9-12,14H2,1-2H3,(H,24,26)
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6.76E+3n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM21849
PNG
(1'-(4-tert-butylcyclohexyl)-5-fluoro-2-methyl-2,3-...)
Show SMILES CN1Cc2cccc(F)c2C2(CCN(CC2)C2CCC(CC2)C(C)(C)C)C1=O |(1.54,6.32,;.21,5.55,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,;-3.79,1.7,;-2.46,4.01,;-1.12,3.24,;-2.46,2.47,;-2.46,.93,;-1.12,.16,;.21,.93,;.21,2.47,;-1.12,-1.38,;-2.46,-2.15,;-2.46,-3.69,;-1.12,-4.46,;.21,-3.69,;.21,-2.15,;-1.12,-6,;.21,-6.77,;-2.46,-6.77,;-1.12,-7.54,;.21,4.01,;1.54,3.24,)|
Show InChI InChI=1S/C24H35FN2O/c1-23(2,3)18-8-10-19(11-9-18)27-14-12-24(13-15-27)21-17(6-5-7-20(21)25)16-26(4)22(24)28/h5-7,18-19H,8-16H2,1-4H3
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7.80E+3n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM21848
PNG
(1'-(4-tert-butylcyclohexyl)-2-methyl-2,3-dihydro-1...)
Show SMILES CN1Cc2ccccc2C2(CCN(CC2)C2CCC(CC2)C(C)(C)C)C1=O |(1.54,6.32,;.21,5.55,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,;-2.46,4.01,;-1.12,3.24,;-2.46,2.47,;-2.46,.93,;-1.12,.16,;.21,.93,;.21,2.47,;-1.12,-1.38,;-2.46,-2.15,;-2.46,-3.69,;-1.12,-4.46,;.21,-3.69,;.21,-2.15,;-1.12,-6,;.21,-6.77,;-2.46,-6.77,;-1.12,-7.54,;.21,4.01,;1.54,3.24,)|
Show InChI InChI=1S/C24H36N2O/c1-23(2,3)19-9-11-20(12-10-19)26-15-13-24(14-16-26)21-8-6-5-7-18(21)17-25(4)22(24)27/h5-8,19-20H,9-17H2,1-4H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM21861
PNG
(N-methyl-4-phenyl-1-[4-(propan-2-yl)cyclohexyl]pip...)
Show SMILES CNC(=O)C1(CCN(CC1)C1CCC(CC1)C(C)C)c1ccccc1 |(1.54,6.32,;.21,5.55,;.21,4.01,;1.54,3.24,;-1.12,3.24,;-2.46,2.47,;-2.46,.93,;-1.12,.16,;.21,.93,;.21,2.47,;-1.12,-1.38,;-2.46,-2.15,;-2.46,-3.69,;-1.12,-4.46,;.21,-3.69,;.21,-2.15,;-1.12,-6,;.21,-6.77,;-2.46,-6.77,;-2.46,4.01,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,)|
Show InChI InChI=1S/C22H34N2O/c1-17(2)18-9-11-20(12-10-18)24-15-13-22(14-16-24,21(25)23-3)19-7-5-4-6-8-19/h4-8,17-18,20H,9-16H2,1-3H3,(H,23,25)
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>1.00E+4n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM21855
PNG
(2-benzyl-1'-(4-tert-butylcyclohexyl)-5-fluoro-2,3-...)
Show SMILES CC(C)(C)C1CCC(CC1)N1CCC2(CC1)C(=O)N(Cc1ccccc1)Cc1cccc(F)c21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-7.54,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;1.54,6.32,;1.54,7.86,;.21,8.63,;.21,10.17,;1.54,10.94,;2.88,10.17,;2.88,8.63,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,;-3.79,1.7,;-2.46,4.01,)|
Show InChI InChI=1S/C30H39FN2O/c1-29(2,3)24-12-14-25(15-13-24)32-18-16-30(17-19-32)27-23(10-7-11-26(27)31)21-33(28(30)34)20-22-8-5-4-6-9-22/h4-11,24-25H,12-21H2,1-3H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM21856
PNG
(2-benzyl-1'-(4-tert-butylcyclohexyl)-7-fluoro-2,3-...)
Show SMILES CC(C)(C)C1CCC(CC1)N1CCC2(CC1)C(=O)N(Cc1ccccc1)Cc1cc(F)ccc21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-7.54,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;1.54,6.32,;1.54,7.86,;.21,8.63,;.21,10.17,;1.54,10.94,;2.88,10.17,;2.88,8.63,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-6.46,6.32,;-5.13,4.01,;-3.79,3.24,;-2.46,4.01,)|
Show InChI InChI=1S/C30H39FN2O/c1-29(2,3)24-9-12-26(13-10-24)32-17-15-30(16-18-32)27-14-11-25(31)19-23(27)21-33(28(30)34)20-22-7-5-4-6-8-22/h4-8,11,14,19,24,26H,9-10,12-13,15-18,20-21H2,1-3H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM21860
PNG
(1'-(4-tert-butylcyclohexyl)-7-fluoro-2,3-dihydro-1...)
Show SMILES CC(C)(C)C1CCC(CC1)N1CCC2(CC1)C(=O)NCc1cc(F)ccc21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-7.54,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-6.46,6.32,;-5.13,4.01,;-3.79,3.24,;-2.46,4.01,)|
Show InChI InChI=1S/C23H33FN2O/c1-22(2,3)17-4-7-19(8-5-17)26-12-10-23(11-13-26)20-9-6-18(24)14-16(20)15-25-21(23)27/h6,9,14,17,19H,4-5,7-8,10-13,15H2,1-3H3,(H,25,27)
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>1.00E+4n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM21846
PNG
(5-fluoro-2-methyl-1'-[4-(propan-2-yl)cyclohexyl]-2...)
Show SMILES CC(C)C1CCC(CC1)N1CCC2(CC1)C(=O)N(C)Cc1cccc(F)c21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;1.54,6.32,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,;-3.79,1.7,;-2.46,4.01,)|
Show InChI InChI=1S/C23H33FN2O/c1-16(2)17-7-9-19(10-8-17)26-13-11-23(12-14-26)21-18(5-4-6-20(21)24)15-25(3)22(23)27/h4-6,16-17,19H,7-15H2,1-3H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM21861
PNG
(N-methyl-4-phenyl-1-[4-(propan-2-yl)cyclohexyl]pip...)
Show SMILES CNC(=O)C1(CCN(CC1)C1CCC(CC1)C(C)C)c1ccccc1 |(1.54,6.32,;.21,5.55,;.21,4.01,;1.54,3.24,;-1.12,3.24,;-2.46,2.47,;-2.46,.93,;-1.12,.16,;.21,.93,;.21,2.47,;-1.12,-1.38,;-2.46,-2.15,;-2.46,-3.69,;-1.12,-4.46,;.21,-3.69,;.21,-2.15,;-1.12,-6,;.21,-6.77,;-2.46,-6.77,;-2.46,4.01,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,)|
Show InChI InChI=1S/C22H34N2O/c1-17(2)18-9-11-20(12-10-18)24-15-13-22(14-16-24,21(25)23-3)19-7-5-4-6-8-19/h4-8,17-18,20H,9-16H2,1-3H3,(H,23,25)
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>1.00E+4n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM21863
PNG
(4-phenyl-1-[4-(propan-2-yl)cyclohexyl]piperidine-4...)
Show SMILES CC(C)C1CCC(CC1)N1CCC(CC1)(C(N)=O)c1ccccc1 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;.21,5.55,;1.54,3.24,;-2.46,4.01,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,)|
Show InChI InChI=1S/C21H32N2O/c1-16(2)17-8-10-19(11-9-17)23-14-12-21(13-15-23,20(22)24)18-6-4-3-5-7-18/h3-7,16-17,19H,8-15H2,1-2H3,(H2,22,24)
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>1.00E+4n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM21842
PNG
((2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2...)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-c1ccccc1)-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](-[#8])=O
Show InChI InChI=1S/C79H129N27O22/c1-41(2)33-54(72(122)95-44(5)66(116)103-56(36-59(84)110)73(123)102-53(77(127)128)27-28-58(83)109)104-70(120)49(23-13-15-29-80)100-69(119)52(26-18-32-90-79(87)88)99-65(115)43(4)96-75(125)57(40-107)105-71(121)50(24-14-16-30-81)101-68(118)51(25-17-31-89-78(85)86)98-64(114)42(3)94-61(112)39-93-76(126)63(45(6)108)106-74(124)55(35-47-21-11-8-12-22-47)97-62(113)38-91-60(111)37-92-67(117)48(82)34-46-19-9-7-10-20-46/h7-12,19-22,41-45,48-57,63,107-108H,13-18,23-40,80-82H2,1-6H3,(H2,83,109)(H2,84,110)(H,91,111)(H,92,117)(H,93,126)(H,94,112)(H,95,122)(H,96,125)(H,97,113)(H,98,114)(H,99,115)(H,100,119)(H,101,118)(H,102,123)(H,103,116)(H,104,120)(H,105,121)(H,106,124)(H,127,128)(H4,85,86,89)(H4,87,88,90)/t42-,43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM21857
PNG
(1'-[4-(propan-2-yl)cyclohexyl]-2,3-dihydro-1H-spir...)
Show SMILES CC(C)C1CCC(CC1)N1CCC2(CC1)C(=O)NCc1ccccc21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,;-2.46,4.01,)|
Show InChI InChI=1S/C22H32N2O/c1-16(2)17-7-9-19(10-8-17)24-13-11-22(12-14-24)20-6-4-3-5-18(20)15-23-21(22)25/h3-6,16-17,19H,7-15H2,1-2H3,(H,23,25)
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Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM21842
PNG
((2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2...)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-c1ccccc1)-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](-[#8])=O
Show InChI InChI=1S/C79H129N27O22/c1-41(2)33-54(72(122)95-44(5)66(116)103-56(36-59(84)110)73(123)102-53(77(127)128)27-28-58(83)109)104-70(120)49(23-13-15-29-80)100-69(119)52(26-18-32-90-79(87)88)99-65(115)43(4)96-75(125)57(40-107)105-71(121)50(24-14-16-30-81)101-68(118)51(25-17-31-89-78(85)86)98-64(114)42(3)94-61(112)39-93-76(126)63(45(6)108)106-74(124)55(35-47-21-11-8-12-22-47)97-62(113)38-91-60(111)37-92-67(117)48(82)34-46-19-9-7-10-20-46/h7-12,19-22,41-45,48-57,63,107-108H,13-18,23-40,80-82H2,1-6H3,(H2,83,109)(H2,84,110)(H,91,111)(H,92,117)(H,93,126)(H,94,112)(H,95,122)(H,96,125)(H,97,113)(H,98,114)(H,99,115)(H,100,119)(H,101,118)(H,102,123)(H,103,116)(H,104,120)(H,105,121)(H,106,124)(H,127,128)(H4,85,86,89)(H4,87,88,90)/t42-,43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM21859
PNG
(1'-(4-tert-butylcyclohexyl)-2,3-dihydro-1H-spiro[i...)
Show SMILES CC(C)(C)C1CCC(CC1)N1CCC2(CC1)C(=O)NCc1ccccc21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-7.54,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,;-2.46,4.01,)|
Show InChI InChI=1S/C23H34N2O/c1-22(2,3)18-8-10-19(11-9-18)25-14-12-23(13-15-25)20-7-5-4-6-17(20)16-24-21(23)26/h4-7,18-19H,8-16H2,1-3H3,(H,24,26)
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>1.00E+4n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM21862
PNG
(N-benzyl-4-phenyl-1-[4-(propan-2-yl)cyclohexyl]pip...)
Show SMILES CC(C)C1CCC(CC1)N1CCC(CC1)(C(=O)NCc1ccccc1)c1ccccc1 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;1.54,6.32,;1.54,7.86,;.21,8.63,;.21,10.17,;1.54,10.94,;2.88,10.17,;2.88,8.63,;-2.46,4.01,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,)|
Show InChI InChI=1S/C28H38N2O/c1-22(2)24-13-15-26(16-14-24)30-19-17-28(18-20-30,25-11-7-4-8-12-25)27(31)29-21-23-9-5-3-6-10-23/h3-12,22,24,26H,13-21H2,1-2H3,(H,29,31)
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>1.00E+4n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM21847
PNG
(7-fluoro-2-methyl-1'-[4-(propan-2-yl)cyclohexyl]-2...)
Show SMILES CC(C)C1CCC(CC1)N1CCC2(CC1)C(=O)N(C)Cc1cc(F)ccc21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;1.54,6.32,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-6.46,6.32,;-5.13,4.01,;-3.79,3.24,;-2.46,4.01,)|
Show InChI InChI=1S/C23H33FN2O/c1-16(2)17-4-7-20(8-5-17)26-12-10-23(11-13-26)21-9-6-19(24)14-18(21)15-25(3)22(23)27/h6,9,14,16-17,20H,4-5,7-8,10-13,15H2,1-3H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM21850
PNG
(1'-(4-tert-butylcyclohexyl)-7-fluoro-2-methyl-2,3-...)
Show SMILES CN1Cc2cc(F)ccc2C2(CCN(CC2)C2CCC(CC2)C(C)(C)C)C1=O |(1.54,6.32,;.21,5.55,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-6.46,6.32,;-5.13,4.01,;-3.79,3.24,;-2.46,4.01,;-1.12,3.24,;-2.46,2.47,;-2.46,.93,;-1.12,.16,;.21,.93,;.21,2.47,;-1.12,-1.38,;-2.46,-2.15,;-2.46,-3.69,;-1.12,-4.46,;.21,-3.69,;.21,-2.15,;-1.12,-6,;.21,-6.77,;-2.46,-6.77,;-1.12,-7.54,;.21,4.01,;1.54,3.24,)|
Show InChI InChI=1S/C24H35FN2O/c1-23(2,3)18-5-8-20(9-6-18)27-13-11-24(12-14-27)21-10-7-19(25)15-17(21)16-26(4)22(24)28/h7,10,15,18,20H,5-6,8-9,11-14,16H2,1-4H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM21863
PNG
(4-phenyl-1-[4-(propan-2-yl)cyclohexyl]piperidine-4...)
Show SMILES CC(C)C1CCC(CC1)N1CCC(CC1)(C(N)=O)c1ccccc1 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;.21,5.55,;1.54,3.24,;-2.46,4.01,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,)|
Show InChI InChI=1S/C21H32N2O/c1-16(2)17-8-10-19(11-9-17)23-14-12-21(13-15-23,20(22)24)18-6-4-3-5-7-18/h3-7,16-17,19H,8-15H2,1-2H3,(H2,22,24)
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>1.00E+4n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM21862
PNG
(N-benzyl-4-phenyl-1-[4-(propan-2-yl)cyclohexyl]pip...)
Show SMILES CC(C)C1CCC(CC1)N1CCC(CC1)(C(=O)NCc1ccccc1)c1ccccc1 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;1.54,6.32,;1.54,7.86,;.21,8.63,;.21,10.17,;1.54,10.94,;2.88,10.17,;2.88,8.63,;-2.46,4.01,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,)|
Show InChI InChI=1S/C28H38N2O/c1-22(2)24-13-15-26(16-14-24)30-19-17-28(18-20-30,25-11-7-4-8-12-25)27(31)29-21-23-9-5-3-6-10-23/h3-12,22,24,26H,13-21H2,1-2H3,(H,29,31)
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>1.00E+4n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM21845
PNG
(2-methyl-1'-[4-(propan-2-yl)cyclohexyl]-2,3-dihydr...)
Show SMILES CC(C)C1CCC(CC1)N1CCC2(CC1)C(=O)N(C)Cc1ccccc21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;1.54,6.32,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,;-2.46,4.01,)|
Show InChI InChI=1S/C23H34N2O/c1-17(2)18-8-10-20(11-9-18)25-14-12-23(13-15-25)21-7-5-4-6-19(21)16-24(3)22(23)26/h4-7,17-18,20H,8-16H2,1-3H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM21853
PNG
(2-benzyl-7-fluoro-1'-[4-(propan-2-yl)cyclohexyl]-2...)
Show SMILES CC(C)C1CCC(CC1)N1CCC2(CC1)C(=O)N(Cc1ccccc1)Cc1cc(F)ccc21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;1.54,6.32,;1.54,7.86,;.21,8.63,;.21,10.17,;1.54,10.94,;2.88,10.17,;2.88,8.63,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-6.46,6.32,;-5.13,4.01,;-3.79,3.24,;-2.46,4.01,)|
Show InChI InChI=1S/C29H37FN2O/c1-21(2)23-8-11-26(12-9-23)31-16-14-29(15-17-31)27-13-10-25(30)18-24(27)20-32(28(29)33)19-22-6-4-3-5-7-22/h3-7,10,13,18,21,23,26H,8-9,11-12,14-17,19-20H2,1-2H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM21854
PNG
(2-benzyl-1'-(4-tert-butylcyclohexyl)-2,3-dihydro-1...)
Show SMILES CC(C)(C)C1CCC(CC1)N1CCC2(CC1)C(=O)N(Cc1ccccc1)Cc1ccccc21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-7.54,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;1.54,6.32,;1.54,7.86,;.21,8.63,;.21,10.17,;1.54,10.94,;2.88,10.17,;2.88,8.63,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,;-2.46,4.01,)|
Show InChI InChI=1S/C30H40N2O/c1-29(2,3)25-13-15-26(16-14-25)31-19-17-30(18-20-31)27-12-8-7-11-24(27)22-32(28(30)33)21-23-9-5-4-6-10-23/h4-12,25-26H,13-22H2,1-3H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM21863
PNG
(4-phenyl-1-[4-(propan-2-yl)cyclohexyl]piperidine-4...)
Show SMILES CC(C)C1CCC(CC1)N1CCC(CC1)(C(N)=O)c1ccccc1 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;.21,5.55,;1.54,3.24,;-2.46,4.01,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,)|
Show InChI InChI=1S/C21H32N2O/c1-16(2)17-8-10-19(11-9-17)23-14-12-21(13-15-23,20(22)24)18-6-4-3-5-7-18/h3-7,16-17,19H,8-15H2,1-2H3,(H2,22,24)
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>1.00E+4n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM21858
PNG
(7-fluoro-1'-[4-(propan-2-yl)cyclohexyl]-2,3-dihydr...)
Show SMILES CC(C)C1CCC(CC1)N1CCC2(CC1)C(=O)NCc1cc(F)ccc21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-6.46,6.32,;-5.13,4.01,;-3.79,3.24,;-2.46,4.01,)|
Show InChI InChI=1S/C22H31FN2O/c1-15(2)16-3-6-19(7-4-16)25-11-9-22(10-12-25)20-8-5-18(23)13-17(20)14-24-21(22)26/h5,8,13,15-16,19H,3-4,6-7,9-12,14H2,1-2H3,(H,24,26)
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>1.00E+4n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM21849
PNG
(1'-(4-tert-butylcyclohexyl)-5-fluoro-2-methyl-2,3-...)
Show SMILES CN1Cc2cccc(F)c2C2(CCN(CC2)C2CCC(CC2)C(C)(C)C)C1=O |(1.54,6.32,;.21,5.55,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,;-3.79,1.7,;-2.46,4.01,;-1.12,3.24,;-2.46,2.47,;-2.46,.93,;-1.12,.16,;.21,.93,;.21,2.47,;-1.12,-1.38,;-2.46,-2.15,;-2.46,-3.69,;-1.12,-4.46,;.21,-3.69,;.21,-2.15,;-1.12,-6,;.21,-6.77,;-2.46,-6.77,;-1.12,-7.54,;.21,4.01,;1.54,3.24,)|
Show InChI InChI=1S/C24H35FN2O/c1-23(2,3)18-8-10-19(11-9-18)27-14-12-24(13-15-27)21-17(6-5-7-20(21)25)16-26(4)22(24)28/h5-7,18-19H,8-16H2,1-4H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM21851
PNG
(2-benzyl-1'-[4-(propan-2-yl)cyclohexyl]-2,3-dihydr...)
Show SMILES CC(C)C1CCC(CC1)N1CCC2(CC1)C(=O)N(Cc1ccccc1)Cc1ccccc21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;1.54,6.32,;1.54,7.86,;.21,8.63,;.21,10.17,;1.54,10.94,;2.88,10.17,;2.88,8.63,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,;-2.46,4.01,)|
Show InChI InChI=1S/C29H38N2O/c1-22(2)24-12-14-26(15-13-24)30-18-16-29(17-19-30)27-11-7-6-10-25(27)21-31(28(29)32)20-23-8-4-3-5-9-23/h3-11,22,24,26H,12-21H2,1-2H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM21861
PNG
(N-methyl-4-phenyl-1-[4-(propan-2-yl)cyclohexyl]pip...)
Show SMILES CNC(=O)C1(CCN(CC1)C1CCC(CC1)C(C)C)c1ccccc1 |(1.54,6.32,;.21,5.55,;.21,4.01,;1.54,3.24,;-1.12,3.24,;-2.46,2.47,;-2.46,.93,;-1.12,.16,;.21,.93,;.21,2.47,;-1.12,-1.38,;-2.46,-2.15,;-2.46,-3.69,;-1.12,-4.46,;.21,-3.69,;.21,-2.15,;-1.12,-6,;.21,-6.77,;-2.46,-6.77,;-2.46,4.01,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,)|
Show InChI InChI=1S/C22H34N2O/c1-17(2)18-9-11-20(12-10-18)24-15-13-22(14-16-24,21(25)23-3)19-7-5-4-6-8-19/h4-8,17-18,20H,9-16H2,1-3H3,(H,23,25)
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>1.00E+4n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM21852
PNG
(2-benzyl-5-fluoro-1'-[4-(propan-2-yl)cyclohexyl]-2...)
Show SMILES CC(C)C1CCC(CC1)N1CCC2(CC1)C(=O)N(Cc1ccccc1)Cc1cccc(F)c21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;1.54,6.32,;1.54,7.86,;.21,8.63,;.21,10.17,;1.54,10.94,;2.88,10.17,;2.88,8.63,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,;-3.79,1.7,;-2.46,4.01,)|
Show InChI InChI=1S/C29H37FN2O/c1-21(2)23-11-13-25(14-12-23)31-17-15-29(16-18-31)27-24(9-6-10-26(27)30)20-32(28(29)33)19-22-7-4-3-5-8-22/h3-10,21,23,25H,11-20H2,1-2H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Istituto Superiore di Sanita



Assay Description
IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...


J Med Chem 51: 1058-62 (2008)


Article DOI: 10.1021/jm7009606
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%