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PubMed code 12477343

Compile data set for download or QSAR
Found 8 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
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50121931
PNG
(CHEMBL216696 | H-Tyr-Gly-Gly-Phe-Leu-Arg-Arg-D-Ala...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C60H98N22O12/c1-34(2)29-44(81-55(92)45(31-36-13-5-4-6-14-36)76-48(85)33-73-47(84)32-74-51(88)39(62)30-37-20-22-38(83)23-21-37)54(91)79-42(17-10-26-71-59(66)67)53(90)78-41(16-9-25-70-58(64)65)52(89)75-35(3)50(87)80-43(18-11-27-72-60(68)69)57(94)82-28-12-19-46(82)56(93)77-40(49(63)86)15-7-8-24-61/h4-6,13-14,20-23,34-35,39-46,83H,7-12,15-19,24-33,61-62H2,1-3H3,(H2,63,86)(H,73,84)(H,74,88)(H,75,89)(H,76,85)(H,77,93)(H,78,90)(H,79,91)(H,80,87)(H,81,92)(H4,64,65,70)(H4,66,67,71)(H4,68,69,72)/t35-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
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0.190n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor kappa 1 using [3H]diprenorphine as radioligand expressed on chinese hamster ovary (CHO) cells


J Med Chem 45: 5617-9 (2002)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50121932
PNG
(Ac-Arg-Phe-Met-Trp-Met-Arg-Arg-D-Ala-Arg-Pro-Lys-N...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C70H114N26O12S2/c1-40(57(99)93-52(25-15-33-84-70(79)80)66(108)96-34-16-26-55(96)65(107)88-46(56(72)98)21-10-11-29-71)86-58(100)48(23-13-31-82-68(75)76)89-60(102)49(24-14-32-83-69(77)78)90-61(103)50(27-35-109-3)92-64(106)54(38-43-39-85-45-20-9-8-19-44(43)45)95-62(104)51(28-36-110-4)91-63(105)53(37-42-17-6-5-7-18-42)94-59(101)47(87-41(2)97)22-12-30-81-67(73)74/h5-9,17-20,39-40,46-55,85H,10-16,21-38,71H2,1-4H3,(H2,72,98)(H,86,100)(H,87,97)(H,88,107)(H,89,102)(H,90,103)(H,91,105)(H,92,106)(H,93,99)(H,94,101)(H,95,104)(H4,73,74,81)(H4,75,76,82)(H4,77,78,83)(H4,79,80,84)/t40-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 using [3H]DAMGO as radioligand


J Med Chem 45: 5617-9 (2002)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50121931
PNG
(CHEMBL216696 | H-Tyr-Gly-Gly-Phe-Leu-Arg-Arg-D-Ala...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C60H98N22O12/c1-34(2)29-44(81-55(92)45(31-36-13-5-4-6-14-36)76-48(85)33-73-47(84)32-74-51(88)39(62)30-37-20-22-38(83)23-21-37)54(91)79-42(17-10-26-71-59(66)67)53(90)78-41(16-9-25-70-58(64)65)52(89)75-35(3)50(87)80-43(18-11-27-72-60(68)69)57(94)82-28-12-19-46(82)56(93)77-40(49(63)86)15-7-8-24-61/h4-6,13-14,20-23,34-35,39-46,83H,7-12,15-19,24-33,61-62H2,1-3H3,(H2,63,86)(H,73,84)(H,74,88)(H,75,89)(H,76,85)(H,77,93)(H,78,90)(H,79,91)(H,80,87)(H,81,92)(H4,64,65,70)(H4,66,67,71)(H4,68,69,72)/t35-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
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2n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 using [3H]DAMGO as radioligand


J Med Chem 45: 5617-9 (2002)

More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50121932
PNG
(Ac-Arg-Phe-Met-Trp-Met-Arg-Arg-D-Ala-Arg-Pro-Lys-N...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C70H114N26O12S2/c1-40(57(99)93-52(25-15-33-84-70(79)80)66(108)96-34-16-26-55(96)65(107)88-46(56(72)98)21-10-11-29-71)86-58(100)48(23-13-31-82-68(75)76)89-60(102)49(24-14-32-83-69(77)78)90-61(103)50(27-35-109-3)92-64(106)54(38-43-39-85-45-20-9-8-19-44(43)45)95-62(104)51(28-36-110-4)91-63(105)53(37-42-17-6-5-7-18-42)94-59(101)47(87-41(2)97)22-12-30-81-67(73)74/h5-9,17-20,39-40,46-55,85H,10-16,21-38,71H2,1-4H3,(H2,72,98)(H,86,100)(H,87,97)(H,88,107)(H,89,102)(H,90,103)(H,91,105)(H,92,106)(H,93,99)(H,94,101)(H,95,104)(H4,73,74,81)(H4,75,76,82)(H4,77,78,83)(H4,79,80,84)/t40-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-/m0/s1
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6.60n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor kappa 1 using [3H]diprenorphine as radioligand expressed on chinese hamster ovary (CHO) cells


J Med Chem 45: 5617-9 (2002)

More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50121933
PNG
(Ac-Phe-Phe-Phe-Arg-Leu-Arg-Arg-D-Ala-Arg-Pro-Lys-N...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C73H115N25O12/c1-43(2)39-54(95-63(104)52(30-18-36-86-72(80)81)93-66(107)56(41-47-23-10-6-11-24-47)97-67(108)57(42-48-25-12-7-13-26-48)96-65(106)55(89-45(4)99)40-46-21-8-5-9-22-46)64(105)92-51(29-17-35-85-71(78)79)62(103)91-50(28-16-34-84-70(76)77)61(102)88-44(3)60(101)94-53(31-19-37-87-73(82)83)69(110)98-38-20-32-58(98)68(109)90-49(59(75)100)27-14-15-33-74/h5-13,21-26,43-44,49-58H,14-20,27-42,74H2,1-4H3,(H2,75,100)(H,88,102)(H,89,99)(H,90,109)(H,91,103)(H,92,105)(H,93,107)(H,94,101)(H,95,104)(H,96,106)(H,97,108)(H4,76,77,84)(H4,78,79,85)(H4,80,81,86)(H4,82,83,87)/t44-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-/m0/s1
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10n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor kappa 1 using [3H]diprenorphine as radioligand expressed on chinese hamster ovary (CHO) cells


J Med Chem 45: 5617-9 (2002)

More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50121931
PNG
(CHEMBL216696 | H-Tyr-Gly-Gly-Phe-Leu-Arg-Arg-D-Ala...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C60H98N22O12/c1-34(2)29-44(81-55(92)45(31-36-13-5-4-6-14-36)76-48(85)33-73-47(84)32-74-51(88)39(62)30-37-20-22-38(83)23-21-37)54(91)79-42(17-10-26-71-59(66)67)53(90)78-41(16-9-25-70-58(64)65)52(89)75-35(3)50(87)80-43(18-11-27-72-60(68)69)57(94)82-28-12-19-46(82)56(93)77-40(49(63)86)15-7-8-24-61/h4-6,13-14,20-23,34-35,39-46,83H,7-12,15-19,24-33,61-62H2,1-3H3,(H2,63,86)(H,73,84)(H,74,88)(H,75,89)(H,76,85)(H,77,93)(H,78,90)(H,79,91)(H,80,87)(H,81,92)(H4,64,65,70)(H4,66,67,71)(H4,68,69,72)/t35-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
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12n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity of the compound against Opioid receptor delta 1 expressed on CHO cells


J Med Chem 45: 5617-9 (2002)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50121933
PNG
(Ac-Phe-Phe-Phe-Arg-Leu-Arg-Arg-D-Ala-Arg-Pro-Lys-N...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C73H115N25O12/c1-43(2)39-54(95-63(104)52(30-18-36-86-72(80)81)93-66(107)56(41-47-23-10-6-11-24-47)97-67(108)57(42-48-25-12-7-13-26-48)96-65(106)55(89-45(4)99)40-46-21-8-5-9-22-46)64(105)92-51(29-17-35-85-71(78)79)62(103)91-50(28-16-34-84-70(76)77)61(102)88-44(3)60(101)94-53(31-19-37-87-73(82)83)69(110)98-38-20-32-58(98)68(109)90-49(59(75)100)27-14-15-33-74/h5-13,21-26,43-44,49-58H,14-20,27-42,74H2,1-4H3,(H2,75,100)(H,88,102)(H,89,99)(H,90,109)(H,91,103)(H,92,105)(H,93,107)(H,94,101)(H,95,104)(H,96,106)(H,97,108)(H4,76,77,84)(H4,78,79,85)(H4,80,81,86)(H4,82,83,87)/t44-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-/m0/s1
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1.74E+3n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 using [3H]DAMGO as radioligand


J Med Chem 45: 5617-9 (2002)

More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50121933
PNG
(Ac-Phe-Phe-Phe-Arg-Leu-Arg-Arg-D-Ala-Arg-Pro-Lys-N...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C73H115N25O12/c1-43(2)39-54(95-63(104)52(30-18-36-86-72(80)81)93-66(107)56(41-47-23-10-6-11-24-47)97-67(108)57(42-48-25-12-7-13-26-48)96-65(106)55(89-45(4)99)40-46-21-8-5-9-22-46)64(105)92-51(29-17-35-85-71(78)79)62(103)91-50(28-16-34-84-70(76)77)61(102)88-44(3)60(101)94-53(31-19-37-87-73(82)83)69(110)98-38-20-32-58(98)68(109)90-49(59(75)100)27-14-15-33-74/h5-13,21-26,43-44,49-58H,14-20,27-42,74H2,1-4H3,(H2,75,100)(H,88,102)(H,89,99)(H,90,109)(H,91,103)(H,92,105)(H,93,107)(H,94,101)(H,95,104)(H,96,106)(H,97,108)(H4,76,77,84)(H4,78,79,85)(H4,80,81,86)(H4,82,83,87)/t44-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-/m0/s1
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5.83E+3n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor delta 1 using [3H]DPDPE as radioligand


J Med Chem 45: 5617-9 (2002)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%