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PubMed code 10087018

Compile data set for download or QSAR
Found 11 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
Mu-type opioid receptor


(CALF)
BDBM85393
PNG
(14β-(p-chlorocinnamoylamino)-7,8-dihydrocodei...)
Show SMILES COc1ccc2CC3N(C)CCC45[C@@H](Oc1c24)C(=O)CCC35NC(=O)\C=C/c1ccc(Cl)cc1 |r,TLB:22:21:16.5.6:8.11.10,9:8:21:16.5.6,THB:15:16:21:8.11.10|
Show InChI InChI=1S/C27H27ClN2O4/c1-30-14-13-26-23-17-6-9-20(33-2)24(23)34-25(26)19(31)11-12-27(26,21(30)15-17)29-22(32)10-5-16-3-7-18(28)8-4-16/h3-10,21,25H,11-15H2,1-2H3,(H,29,32)/b10-5-/t21?,25-,26?,27?/m0/s1
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0.120n/an/an/an/an/an/an/an/a



University of Rochester

Curated by PDSP Ki Database




J Pharmacol Exp Ther 289: 304-11 (1999)


BindingDB Entry DOI: 10.7270/Q2MC8XJC
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(CALF)
BDBM85396
PNG
(CACO)
Show SMILES COc1ccc2CC3N(C)CCC45[C@@H](Oc1c24)C(=O)CCC35NC(=O)\C=C/c1ccc(cc1)[N+]([O-])=O |r,TLB:22:21:16.5.6:8.11.10,9:8:21:16.5.6,THB:15:16:21:8.11.10|
Show InChI InChI=1S/C27H27N3O6/c1-29-14-13-26-23-17-6-9-20(35-2)24(23)36-25(26)19(31)11-12-27(26,21(29)15-17)28-22(32)10-5-16-3-7-18(8-4-16)30(33)34/h3-10,21,25H,11-15H2,1-2H3,(H,28,32)/b10-5-/t21?,25-,26?,27?/m0/s1
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0.460n/an/an/an/an/an/an/an/a



University of Rochester

Curated by PDSP Ki Database




J Pharmacol Exp Ther 289: 304-11 (1999)


BindingDB Entry DOI: 10.7270/Q2MC8XJC
More data for this
Ligand-Target Pair
Opioid receptor delta 1


(Bos taurus)
BDBM85393
PNG
(14β-(p-chlorocinnamoylamino)-7,8-dihydrocodei...)
Show SMILES COc1ccc2CC3N(C)CCC45[C@@H](Oc1c24)C(=O)CCC35NC(=O)\C=C/c1ccc(Cl)cc1 |r,TLB:22:21:16.5.6:8.11.10,9:8:21:16.5.6,THB:15:16:21:8.11.10|
Show InChI InChI=1S/C27H27ClN2O4/c1-30-14-13-26-23-17-6-9-20(33-2)24(23)34-25(26)19(31)11-12-27(26,21(30)15-17)29-22(32)10-5-16-3-7-18(28)8-4-16/h3-10,21,25H,11-15H2,1-2H3,(H,29,32)/b10-5-/t21?,25-,26?,27?/m0/s1
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0.75n/an/an/an/an/an/an/an/a



University of Rochester

Curated by PDSP Ki Database




J Pharmacol Exp Ther 289: 304-11 (1999)


BindingDB Entry DOI: 10.7270/Q2MC8XJC
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(CALF)
BDBM85394
PNG
(N-CPM-CACO)
Show SMILES COc1ccc2CC3N(CC4CC4)CCC45[C@@H](Oc1c24)C(=O)CCC35NC(=O)\C=C/c1ccc(cc1)[N+]([O-])=O |r,TLB:25:24:19.5.6:8.14.13,9:8:24:19.5.6,THB:18:19:24:8.14.13|
Show InChI InChI=1S/C30H31N3O6/c1-38-23-10-7-20-16-24-30(31-25(35)11-6-18-4-8-21(9-5-18)33(36)37)13-12-22(34)28-29(30,26(20)27(23)39-28)14-15-32(24)17-19-2-3-19/h4-11,19,24,28H,2-3,12-17H2,1H3,(H,31,35)/b11-6-/t24?,28-,29?,30?/m0/s1
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1.10n/an/an/an/an/an/an/an/a



University of Rochester

Curated by PDSP Ki Database




J Pharmacol Exp Ther 289: 304-11 (1999)


BindingDB Entry DOI: 10.7270/Q2MC8XJC
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(CALF)
BDBM85393
PNG
(14β-(p-chlorocinnamoylamino)-7,8-dihydrocodei...)
Show SMILES COc1ccc2CC3N(C)CCC45[C@@H](Oc1c24)C(=O)CCC35NC(=O)\C=C/c1ccc(Cl)cc1 |r,TLB:22:21:16.5.6:8.11.10,9:8:21:16.5.6,THB:15:16:21:8.11.10|
Show InChI InChI=1S/C27H27ClN2O4/c1-30-14-13-26-23-17-6-9-20(33-2)24(23)34-25(26)19(31)11-12-27(26,21(30)15-17)29-22(32)10-5-16-3-7-18(28)8-4-16/h3-10,21,25H,11-15H2,1-2H3,(H,29,32)/b10-5-/t21?,25-,26?,27?/m0/s1
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1.10n/an/an/an/an/an/an/an/a



University of Rochester

Curated by PDSP Ki Database




J Pharmacol Exp Ther 289: 304-11 (1999)


BindingDB Entry DOI: 10.7270/Q2MC8XJC
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(CALF)
BDBM85395
PNG
(MC-CAM)
Show SMILES COc1ccc2CC3N(CC4CC4)CCC45[C@@H](Oc1c24)C(=O)CCC35NC(=O)\C=C/c1ccc(Cl)cc1 |r,TLB:25:24:19.5.6:8.14.13,9:8:24:19.5.6,THB:18:19:24:8.14.13|
Show InChI InChI=1S/C30H31ClN2O4/c1-36-23-10-7-20-16-24-30(32-25(35)11-6-18-4-8-21(31)9-5-18)13-12-22(34)28-29(30,26(20)27(23)37-28)14-15-33(24)17-19-2-3-19/h4-11,19,24,28H,2-3,12-17H2,1H3,(H,32,35)/b11-6-/t24?,28-,29?,30?/m0/s1
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1.40n/an/an/an/an/an/an/an/a



University of Rochester

Curated by PDSP Ki Database




J Pharmacol Exp Ther 289: 304-11 (1999)


BindingDB Entry DOI: 10.7270/Q2MC8XJC
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(CALF)
BDBM85394
PNG
(N-CPM-CACO)
Show SMILES COc1ccc2CC3N(CC4CC4)CCC45[C@@H](Oc1c24)C(=O)CCC35NC(=O)\C=C/c1ccc(cc1)[N+]([O-])=O |r,TLB:25:24:19.5.6:8.14.13,9:8:24:19.5.6,THB:18:19:24:8.14.13|
Show InChI InChI=1S/C30H31N3O6/c1-38-23-10-7-20-16-24-30(31-25(35)11-6-18-4-8-21(9-5-18)33(36)37)13-12-22(34)28-29(30,26(20)27(23)39-28)14-15-32(24)17-19-2-3-19/h4-11,19,24,28H,2-3,12-17H2,1H3,(H,31,35)/b11-6-/t24?,28-,29?,30?/m0/s1
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9.80n/an/an/an/an/an/an/an/a



University of Rochester

Curated by PDSP Ki Database




J Pharmacol Exp Ther 289: 304-11 (1999)


BindingDB Entry DOI: 10.7270/Q2MC8XJC
More data for this
Ligand-Target Pair
Opioid receptor delta 1


(Bos taurus)
BDBM85395
PNG
(MC-CAM)
Show SMILES COc1ccc2CC3N(CC4CC4)CCC45[C@@H](Oc1c24)C(=O)CCC35NC(=O)\C=C/c1ccc(Cl)cc1 |r,TLB:25:24:19.5.6:8.14.13,9:8:24:19.5.6,THB:18:19:24:8.14.13|
Show InChI InChI=1S/C30H31ClN2O4/c1-36-23-10-7-20-16-24-30(32-25(35)11-6-18-4-8-21(31)9-5-18)13-12-22(34)28-29(30,26(20)27(23)37-28)14-15-33(24)17-19-2-3-19/h4-11,19,24,28H,2-3,12-17H2,1H3,(H,32,35)/b11-6-/t24?,28-,29?,30?/m0/s1
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12n/an/an/an/an/an/an/an/a



University of Rochester

Curated by PDSP Ki Database




J Pharmacol Exp Ther 289: 304-11 (1999)


BindingDB Entry DOI: 10.7270/Q2MC8XJC
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(CALF)
BDBM85395
PNG
(MC-CAM)
Show SMILES COc1ccc2CC3N(CC4CC4)CCC45[C@@H](Oc1c24)C(=O)CCC35NC(=O)\C=C/c1ccc(Cl)cc1 |r,TLB:25:24:19.5.6:8.14.13,9:8:24:19.5.6,THB:18:19:24:8.14.13|
Show InChI InChI=1S/C30H31ClN2O4/c1-36-23-10-7-20-16-24-30(32-25(35)11-6-18-4-8-21(31)9-5-18)13-12-22(34)28-29(30,26(20)27(23)37-28)14-15-33(24)17-19-2-3-19/h4-11,19,24,28H,2-3,12-17H2,1H3,(H,32,35)/b11-6-/t24?,28-,29?,30?/m0/s1
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14n/an/an/an/an/an/an/an/a



University of Rochester

Curated by PDSP Ki Database




J Pharmacol Exp Ther 289: 304-11 (1999)


BindingDB Entry DOI: 10.7270/Q2MC8XJC
More data for this
Ligand-Target Pair
Opioid receptor delta 1


(Bos taurus)
BDBM85394
PNG
(N-CPM-CACO)
Show SMILES COc1ccc2CC3N(CC4CC4)CCC45[C@@H](Oc1c24)C(=O)CCC35NC(=O)\C=C/c1ccc(cc1)[N+]([O-])=O |r,TLB:25:24:19.5.6:8.14.13,9:8:24:19.5.6,THB:18:19:24:8.14.13|
Show InChI InChI=1S/C30H31N3O6/c1-38-23-10-7-20-16-24-30(31-25(35)11-6-18-4-8-21(9-5-18)33(36)37)13-12-22(34)28-29(30,26(20)27(23)39-28)14-15-32(24)17-19-2-3-19/h4-11,19,24,28H,2-3,12-17H2,1H3,(H,31,35)/b11-6-/t24?,28-,29?,30?/m0/s1
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16n/an/an/an/an/an/an/an/a



University of Rochester

Curated by PDSP Ki Database




J Pharmacol Exp Ther 289: 304-11 (1999)


BindingDB Entry DOI: 10.7270/Q2MC8XJC
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(CALF)
BDBM85396
PNG
(CACO)
Show SMILES COc1ccc2CC3N(C)CCC45[C@@H](Oc1c24)C(=O)CCC35NC(=O)\C=C/c1ccc(cc1)[N+]([O-])=O |r,TLB:22:21:16.5.6:8.11.10,9:8:21:16.5.6,THB:15:16:21:8.11.10|
Show InChI InChI=1S/C27H27N3O6/c1-29-14-13-26-23-17-6-9-20(35-2)24(23)36-25(26)19(31)11-12-27(26,21(29)15-17)28-22(32)10-5-16-3-7-18(8-4-16)30(33)34/h3-10,21,25H,11-15H2,1-2H3,(H,28,32)/b10-5-/t21?,25-,26?,27?/m0/s1
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19n/an/an/an/an/an/an/an/a



University of Rochester

Curated by PDSP Ki Database




J Pharmacol Exp Ther 289: 304-11 (1999)


BindingDB Entry DOI: 10.7270/Q2MC8XJC
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%