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Compile Data Set for Download or QSAR

Found 28 hits Enz. Inhib. hit(s) with Target = 'OPIATE Sigma' AND taxid = 10116   
Target
(Institution)
LigandTarget
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
OPIATE Sigma


(RAT)
BDBM82004
PNG
(PCP,m-OH)
Show SMILES Cc1cccc(c1)C1(CCCCC1)N1CCCCC1
Show InChI InChI=1S/C18H27N/c1-16-9-8-10-17(15-16)18(11-4-2-5-12-18)19-13-6-3-7-14-19/h8-10,15H,2-7,11-14H2,1H3
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8n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by PDSP Ki Database




J Pharmacol Exp Ther 233: 597-602 (1985)

More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50002051
PNG
((+/-)-(2RS)-2-[(4RS)-2,2-Diphenyl-1,3-dioxolan-4-y...)
Show SMILES C1OC(OC1C1CCCCN1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C20H23NO2/c1-3-9-16(10-4-1)20(17-11-5-2-6-12-17)22-15-19(23-20)18-13-7-8-14-21-18/h1-6,9-12,18-19,21H,7-8,13-15H2
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23n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by PDSP Ki Database




J Pharmacol Exp Ther 233: 597-602 (1985)

More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM83449
PNG
(1-(1-phenylcyclohexyl)piperidine;hydrochloride | M...)
Show SMILES C1CCN(CC1)C1(CCCCC1)c1ccccc1
Show InChI InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2
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29n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by PDSP Ki Database




J Pharmacol Exp Ther 233: 597-602 (1985)

More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50001022
PNG
((2S,6S,11S)-3-Cyclopropylmethyl-6,11-dimethyl-1,2,...)
Show SMILES C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC1CC1
Show InChI InChI=1S/C18H25NO/c1-12-17-9-14-5-6-15(20)10-16(14)18(12,2)7-8-19(17)11-13-3-4-13/h5-6,10,12-13,17,20H,3-4,7-9,11H2,1-2H3/t12-,17+,18+/m1/s1
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69n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by PDSP Ki Database




J Pharmacol Exp Ther 233: 597-602 (1985)

More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM82004
PNG
(PCP,m-OH)
Show SMILES Cc1cccc(c1)C1(CCCCC1)N1CCCCC1
Show InChI InChI=1S/C18H27N/c1-16-9-8-10-17(15-16)18(11-4-2-5-12-18)19-13-6-3-7-14-19/h8-10,15H,2-7,11-14H2,1H3
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77n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by PDSP Ki Database




J Pharmacol Exp Ther 233: 597-602 (1985)

More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50020261
PNG
(2-(2-Ethyl-2-phenyl-[1,3]dioxolan-4-yl)-piperidine...)
Show SMILES CCC1(OCC(O1)[C@H]1CCCCN1)c1ccccc1
Show InChI InChI=1S/C16H23NO2/c1-2-16(13-8-4-3-5-9-13)18-12-15(19-16)14-10-6-7-11-17-14/h3-5,8-9,14-15,17H,2,6-7,10-12H2,1H3/t14-,15?,16?/m1/s1
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82n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by PDSP Ki Database




J Pharmacol Exp Ther 233: 597-602 (1985)

More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50001031
PNG
(3-Allyl-6,11-dimethyl-1,2,3,4,5,6-hexahydro-2,6-me...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC=C
Show InChI InChI=1S/C17H23NO/c1-4-8-18-9-7-17(3)12(2)16(18)10-13-5-6-14(19)11-15(13)17/h4-6,11-12,16,19H,1,7-10H2,2-3H3/t12-,16+,17-/m0/s1
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117n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by PDSP Ki Database




J Pharmacol Exp Ther 233: 597-602 (1985)

More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50001022
PNG
((2S,6S,11S)-3-Cyclopropylmethyl-6,11-dimethyl-1,2,...)
Show SMILES C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC1CC1
Show InChI InChI=1S/C18H25NO/c1-12-17-9-14-5-6-15(20)10-16(14)18(12,2)7-8-19(17)11-13-3-4-13/h5-6,10,12-13,17,20H,3-4,7-9,11H2,1-2H3/t12-,17+,18+/m1/s1
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125n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by PDSP Ki Database




J Pharmacol Exp Ther 233: 597-602 (1985)

More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50001031
PNG
(3-Allyl-6,11-dimethyl-1,2,3,4,5,6-hexahydro-2,6-me...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC=C
Show InChI InChI=1S/C17H23NO/c1-4-8-18-9-7-17(3)12(2)16(18)10-13-5-6-14(19)11-15(13)17/h4-6,11-12,16,19H,1,7-10H2,2-3H3/t12-,16+,17-/m0/s1
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134n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by PDSP Ki Database




J Pharmacol Exp Ther 233: 597-602 (1985)

More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM83449
PNG
(1-(1-phenylcyclohexyl)piperidine;hydrochloride | M...)
Show SMILES C1CCN(CC1)C1(CCCCC1)c1ccccc1
Show InChI InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2
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135n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by PDSP Ki Database




J Pharmacol Exp Ther 233: 597-602 (1985)

More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50002051
PNG
((+/-)-(2RS)-2-[(4RS)-2,2-Diphenyl-1,3-dioxolan-4-y...)
Show SMILES C1OC(OC1C1CCCCN1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C20H23NO2/c1-3-9-16(10-4-1)20(17-11-5-2-6-12-17)22-15-19(23-20)18-13-7-8-14-21-18/h1-6,9-12,18-19,21H,7-8,13-15H2
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141n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by PDSP Ki Database




J Pharmacol Exp Ther 233: 597-602 (1985)

More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50020261
PNG
(2-(2-Ethyl-2-phenyl-[1,3]dioxolan-4-yl)-piperidine...)
Show SMILES CCC1(OCC(O1)[C@H]1CCCCN1)c1ccccc1
Show InChI InChI=1S/C16H23NO2/c1-2-16(13-8-4-3-5-9-13)18-12-15(19-16)14-10-6-7-11-17-14/h3-5,8-9,14-15,17H,2,6-7,10-12H2,1H3/t14-,15?,16?/m1/s1
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152n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by PDSP Ki Database




J Pharmacol Exp Ther 233: 597-602 (1985)

More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50083928
PNG
((-)-3-Hydroxy-N-cycloproypylmethylmorphinan Mandel...)
Show SMILES Oc1ccc2CC3C4CCCCC4(CCN3CC3CC3)c2c1
Show InChI InChI=1S/C20H27NO/c22-16-7-6-15-11-19-17-3-1-2-8-20(17,18(15)12-16)9-10-21(19)13-14-4-5-14/h6-7,12,14,17,19,22H,1-5,8-11,13H2
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226n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by PDSP Ki Database




J Pharmacol Exp Ther 233: 597-602 (1985)

More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50001031
PNG
(3-Allyl-6,11-dimethyl-1,2,3,4,5,6-hexahydro-2,6-me...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC=C
Show InChI InChI=1S/C17H23NO/c1-4-8-18-9-7-17(3)12(2)16(18)10-13-5-6-14(19)11-15(13)17/h4-6,11-12,16,19H,1,7-10H2,2-3H3/t12-,16+,17-/m0/s1
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229n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by PDSP Ki Database




J Pharmacol Exp Ther 233: 597-602 (1985)

More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50013388
PNG
(6-Ethyl-3-(1-hydroxy-cyclopropylmethyl)-11,11-dime...)
Show SMILES CCC12CCN(CC3(O)CC3)C(Cc3ccc(O)cc13)C2(C)C
Show InChI InChI=1S/C20H29NO2/c1-4-20-9-10-21(13-19(23)7-8-19)17(18(20,2)3)11-14-5-6-15(22)12-16(14)20/h5-6,12,17,22-23H,4,7-11,13H2,1-3H3
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229n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by PDSP Ki Database




J Pharmacol Exp Ther 233: 597-602 (1985)

More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50083928
PNG
((-)-3-Hydroxy-N-cycloproypylmethylmorphinan Mandel...)
Show SMILES Oc1ccc2CC3C4CCCCC4(CCN3CC3CC3)c2c1
Show InChI InChI=1S/C20H27NO/c22-16-7-6-15-11-19-17-3-1-2-8-20(17,18(15)12-16)9-10-21(19)13-14-4-5-14/h6-7,12,14,17,19,22H,1-5,8-11,13H2
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287n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by PDSP Ki Database




J Pharmacol Exp Ther 233: 597-602 (1985)

More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50044140
PNG
(2-(2-Chloro-phenyl)-2-methylamino-cyclohexanone | ...)
Show SMILES CNC1(CCCCC1=O)c1ccccc1Cl
Show InChI InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3
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440n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by PDSP Ki Database




J Pharmacol Exp Ther 233: 597-602 (1985)

More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50001031
PNG
(3-Allyl-6,11-dimethyl-1,2,3,4,5,6-hexahydro-2,6-me...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC=C
Show InChI InChI=1S/C17H23NO/c1-4-8-18-9-7-17(3)12(2)16(18)10-13-5-6-14(19)11-15(13)17/h4-6,11-12,16,19H,1,7-10H2,2-3H3/t12-,16+,17-/m0/s1
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571n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by PDSP Ki Database




J Pharmacol Exp Ther 233: 597-602 (1985)

More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50044140
PNG
(2-(2-Chloro-phenyl)-2-methylamino-cyclohexanone | ...)
Show SMILES CNC1(CCCCC1=O)c1ccccc1Cl
Show InChI InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3
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1.45E+3n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by PDSP Ki Database




J Pharmacol Exp Ther 233: 597-602 (1985)

More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM82003
PNG
(CAS_4792-18-1 | Levoxadrol | NSC_31786)
Show SMILES CC1(COC(O1)(c1ccccc1)c1ccccc1)C1(C)CCCCN1
Show InChI InChI=1S/C22H27NO2/c1-20(15-9-10-16-23-20)21(2)17-24-22(25-21,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,23H,9-10,15-17H2,1-2H3
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1.90E+3n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by PDSP Ki Database




J Pharmacol Exp Ther 233: 597-602 (1985)

More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50000788
PNG
((morphine)4-methyl-(1S,5R,13R,14S,17R)-12-oxa-4-az...)
Show SMILES Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
Show InChI InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1
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3.50E+3n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by PDSP Ki Database




J Pharmacol Exp Ther 233: 597-602 (1985)

More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM82003
PNG
(CAS_4792-18-1 | Levoxadrol | NSC_31786)
Show SMILES CC1(COC(O1)(c1ccccc1)c1ccccc1)C1(C)CCCCN1
Show InChI InChI=1S/C22H27NO2/c1-20(15-9-10-16-23-20)21(2)17-24-22(25-21,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,23H,9-10,15-17H2,1-2H3
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5.50E+3n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by PDSP Ki Database




J Pharmacol Exp Ther 233: 597-602 (1985)

More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50056101
PNG
(1-[(R)-2-Oxo-1-(2-oxo-2-o-tolyl-ethyl)-5-phenyl-2,...)
Show SMILES Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)c1
Show InChI InChI=1S/C32H28N4O3/c1-21-11-10-15-24(19-21)33-32(39)35-30-31(38)36(20-28(37)25-16-7-6-12-22(25)2)27-18-9-8-17-26(27)29(34-30)23-13-4-3-5-14-23/h3-19,30H,20H2,1-2H3,(H2,33,35,39)/t30-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Yamanouchi Pharmaceutical Co. Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 269: 725-31 (1994)

More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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>1.00E+4n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by PDSP Ki Database




J Pharmacol Exp Ther 233: 597-602 (1985)

More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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>1.00E+4n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by PDSP Ki Database




J Pharmacol Exp Ther 233: 597-602 (1985)

More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM82002
PNG
(CAS_64603-91-4 | NSC_3448 | THIP)
Show SMILES O=c1[nH]oc2CNCCc12
Show InChI InChI=1S/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9)
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>1.00E+4n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by PDSP Ki Database




J Pharmacol Exp Ther 233: 597-602 (1985)

More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM82002
PNG
(CAS_64603-91-4 | NSC_3448 | THIP)
Show SMILES O=c1[nH]oc2CNCCc12
Show InChI InChI=1S/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9)
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>1.00E+4n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by PDSP Ki Database




J Pharmacol Exp Ther 233: 597-602 (1985)

More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50000788
PNG
((morphine)4-methyl-(1S,5R,13R,14S,17R)-12-oxa-4-az...)
Show SMILES Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
Show InChI InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1
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AffyNet 
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by PDSP Ki Database




J Pharmacol Exp Ther 233: 597-602 (1985)

More data for this
Ligand-Target Pair