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PubMed code 10447942

Compile data set for download or QSAR
Found 9 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))
BDBM50079413
PNG
(CHEMBL407084 | Opioid Peptide [d-Ala(8)]Dynorphin ...)
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](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(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+/m1/s1
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0.190n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity against Opioid receptor kappa 1 by using [3H]Diprenorphine as a radioligand


J Med Chem 42: 3011-3 (1999)


Article DOI: 10.1021/jm9901071
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50079413
PNG
(CHEMBL407084 | Opioid Peptide [d-Ala(8)]Dynorphin ...)
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](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(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+/m1/s1
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2n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity against Opioid receptor mu 1 by using [3H]DAMGO as a radioligand


J Med Chem 42: 3011-3 (1999)


Article DOI: 10.1021/jm9901071
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50079413
PNG
(CHEMBL407084 | Opioid Peptide [d-Ala(8)]Dynorphin ...)
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](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(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+/m1/s1
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12n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity against Opioid receptor delta 1 by using [3H]- DPDPE as a radioligand


J Med Chem 42: 3011-3 (1999)


Article DOI: 10.1021/jm9901071
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50079415
PNG
(Ac-Tyr-Lys-Trp-Trp-Leu-Arg-Arg-D-Ala-Arg-Pro-Lys-N...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)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/C77H117N25O13/c1-43(2)37-59(69(110)97-57(24-14-34-88-76(83)84)67(108)95-56(23-13-33-87-75(81)82)66(107)92-44(3)65(106)98-58(25-15-35-89-77(85)86)74(115)102-36-16-26-63(102)73(114)94-54(64(80)105)21-9-11-31-78)99-71(112)62(40-48-42-91-53-20-8-6-18-51(48)53)101-72(113)61(39-47-41-90-52-19-7-5-17-50(47)52)100-68(109)55(22-10-12-32-79)96-70(111)60(93-45(4)103)38-46-27-29-49(104)30-28-46/h5-8,17-20,27-30,41-44,54-63,90-91,104H,9-16,21-26,31-40,78-79H2,1-4H3,(H2,80,105)(H,92,107)(H,93,103)(H,94,114)(H,95,108)(H,96,111)(H,97,110)(H,98,106)(H,99,112)(H,100,109)(H,101,113)(H4,81,82,87)(H4,83,84,88)(H4,85,86,89)/t44-,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+/m1/s1
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20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity against Opioid receptor kappa 1 by using [3H]Diprenorphine as a radioligand


J Med Chem 42: 3011-3 (1999)


Article DOI: 10.1021/jm9901071
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50079415
PNG
(Ac-Tyr-Lys-Trp-Trp-Leu-Arg-Arg-D-Ala-Arg-Pro-Lys-N...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)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/C77H117N25O13/c1-43(2)37-59(69(110)97-57(24-14-34-88-76(83)84)67(108)95-56(23-13-33-87-75(81)82)66(107)92-44(3)65(106)98-58(25-15-35-89-77(85)86)74(115)102-36-16-26-63(102)73(114)94-54(64(80)105)21-9-11-31-78)99-71(112)62(40-48-42-91-53-20-8-6-18-51(48)53)101-72(113)61(39-47-41-90-52-19-7-5-17-50(47)52)100-68(109)55(22-10-12-32-79)96-70(111)60(93-45(4)103)38-46-27-29-49(104)30-28-46/h5-8,17-20,27-30,41-44,54-63,90-91,104H,9-16,21-26,31-40,78-79H2,1-4H3,(H2,80,105)(H,92,107)(H,93,103)(H,94,114)(H,95,108)(H,96,111)(H,97,110)(H,98,106)(H,99,112)(H,100,109)(H,101,113)(H4,81,82,87)(H4,83,84,88)(H4,85,86,89)/t44-,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+/m1/s1
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251n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity against Opioid receptor mu 1 by using [3H]DAMGO as a radioligand


J Med Chem 42: 3011-3 (1999)


Article DOI: 10.1021/jm9901071
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50079414
PNG
(Ac-Tyr-Lys-Trp-Trp-NH2 | CHEMBL102690)
Show SMILES CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C39H46N8O6/c1-23(48)44-34(18-24-13-15-27(49)16-14-24)38(52)45-32(12-6-7-17-40)37(51)47-35(20-26-22-43-31-11-5-3-9-29(26)31)39(53)46-33(36(41)50)19-25-21-42-30-10-4-2-8-28(25)30/h2-5,8-11,13-16,21-22,32-35,42-43,49H,6-7,12,17-20,40H2,1H3,(H2,41,50)(H,44,48)(H,45,52)(H,46,53)(H,47,51)/t32-,33-,34-,35-/m0/s1
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1.37E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity against Opioid receptor kappa 1 by using [3H]Diprenorphine as a radioligand


J Med Chem 42: 3011-3 (1999)


Article DOI: 10.1021/jm9901071
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50079414
PNG
(Ac-Tyr-Lys-Trp-Trp-NH2 | CHEMBL102690)
Show SMILES CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C39H46N8O6/c1-23(48)44-34(18-24-13-15-27(49)16-14-24)38(52)45-32(12-6-7-17-40)37(51)47-35(20-26-22-43-31-11-5-3-9-29(26)31)39(53)46-33(36(41)50)19-25-21-42-30-10-4-2-8-28(25)30/h2-5,8-11,13-16,21-22,32-35,42-43,49H,6-7,12,17-20,40H2,1H3,(H2,41,50)(H,44,48)(H,45,52)(H,46,53)(H,47,51)/t32-,33-,34-,35-/m0/s1
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3.48E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity against Opioid receptor delta 1 by using [3H]- DPDPE as a radioligand


J Med Chem 42: 3011-3 (1999)


Article DOI: 10.1021/jm9901071
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50079414
PNG
(Ac-Tyr-Lys-Trp-Trp-NH2 | CHEMBL102690)
Show SMILES CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C39H46N8O6/c1-23(48)44-34(18-24-13-15-27(49)16-14-24)38(52)45-32(12-6-7-17-40)37(51)47-35(20-26-22-43-31-11-5-3-9-29(26)31)39(53)46-33(36(41)50)19-25-21-42-30-10-4-2-8-28(25)30/h2-5,8-11,13-16,21-22,32-35,42-43,49H,6-7,12,17-20,40H2,1H3,(H2,41,50)(H,44,48)(H,45,52)(H,46,53)(H,47,51)/t32-,33-,34-,35-/m0/s1
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3.59E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity against Opioid receptor mu 1 by using [3H]DAMGO as a radioligand


J Med Chem 42: 3011-3 (1999)


Article DOI: 10.1021/jm9901071
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50079415
PNG
(Ac-Tyr-Lys-Trp-Trp-Leu-Arg-Arg-D-Ala-Arg-Pro-Lys-N...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)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/C77H117N25O13/c1-43(2)37-59(69(110)97-57(24-14-34-88-76(83)84)67(108)95-56(23-13-33-87-75(81)82)66(107)92-44(3)65(106)98-58(25-15-35-89-77(85)86)74(115)102-36-16-26-63(102)73(114)94-54(64(80)105)21-9-11-31-78)99-71(112)62(40-48-42-91-53-20-8-6-18-51(48)53)101-72(113)61(39-47-41-90-52-19-7-5-17-50(47)52)100-68(109)55(22-10-12-32-79)96-70(111)60(93-45(4)103)38-46-27-29-49(104)30-28-46/h5-8,17-20,27-30,41-44,54-63,90-91,104H,9-16,21-26,31-40,78-79H2,1-4H3,(H2,80,105)(H,92,107)(H,93,103)(H,94,114)(H,95,108)(H,96,111)(H,97,110)(H,98,106)(H,99,112)(H,100,109)(H,101,113)(H4,81,82,87)(H4,83,84,88)(H4,85,86,89)/t44-,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+/m1/s1
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5.32E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity against Opioid receptor delta 1 by using [3H]- DPDPE as a radioligand


J Med Chem 42: 3011-3 (1999)


Article DOI: 10.1021/jm9901071
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%