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PubMed code 1895300

Compile data set for download or QSAR
Found 15 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/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM224024
PNG
(BDBM50241435 | Dynorphin A (1-13) | YGGFLRRXRPKLK)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)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)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C75H126N24O15/c1-7-45(6)61(70(111)94-53(25-17-35-87-75(83)84)71(112)99-36-18-26-58(99)69(110)93-50(21-11-13-31-76)64(105)96-56(38-44(4)5)67(108)95-54(72(113)114)22-12-14-32-77)98-65(106)52(24-16-34-86-74(81)82)91-63(104)51(23-15-33-85-73(79)80)92-66(107)55(37-43(2)3)97-68(109)57(40-46-19-9-8-10-20-46)90-60(102)42-88-59(101)41-89-62(103)49(78)39-47-27-29-48(100)30-28-47/h8-10,19-20,27-30,43-45,49-58,61,100H,7,11-18,21-26,31-42,76-78H2,1-6H3,(H,88,101)(H,89,103)(H,90,102)(H,91,104)(H,92,107)(H,93,110)(H,94,111)(H,95,108)(H,96,105)(H,97,109)(H,98,106)(H,113,114)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-/m0/s1
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3.60n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by ChEMBL


Assay Description
The compound was tested for binding activity towards opioid receptor kappa in guinea pig brain membranes.


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


(Homo sapiens (human))
BDBM224024
PNG
(BDBM50241435 | Dynorphin A (1-13) | YGGFLRRXRPKLK)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)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)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C75H126N24O15/c1-7-45(6)61(70(111)94-53(25-17-35-87-75(83)84)71(112)99-36-18-26-58(99)69(110)93-50(21-11-13-31-76)64(105)96-56(38-44(4)5)67(108)95-54(72(113)114)22-12-14-32-77)98-65(106)52(24-16-34-86-74(81)82)91-63(104)51(23-15-33-85-73(79)80)92-66(107)55(37-43(2)3)97-68(109)57(40-46-19-9-8-10-20-46)90-60(102)42-88-59(101)41-89-62(103)49(78)39-47-27-29-48(100)30-28-47/h8-10,19-20,27-30,43-45,49-58,61,100H,7,11-18,21-26,31-42,76-78H2,1-6H3,(H,88,101)(H,89,103)(H,90,102)(H,91,104)(H,92,107)(H,93,110)(H,94,111)(H,95,108)(H,96,105)(H,97,109)(H,98,106)(H,113,114)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-/m0/s1
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16n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by ChEMBL


Assay Description
The compound was tested for binding activity towards Opioid receptor delta 1 in guinea pig brain membranes.


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM224024
PNG
(BDBM50241435 | Dynorphin A (1-13) | YGGFLRRXRPKLK)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)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)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C75H126N24O15/c1-7-45(6)61(70(111)94-53(25-17-35-87-75(83)84)71(112)99-36-18-26-58(99)69(110)93-50(21-11-13-31-76)64(105)96-56(38-44(4)5)67(108)95-54(72(113)114)22-12-14-32-77)98-65(106)52(24-16-34-86-74(81)82)91-63(104)51(23-15-33-85-73(79)80)92-66(107)55(37-43(2)3)97-68(109)57(40-46-19-9-8-10-20-46)90-60(102)42-88-59(101)41-89-62(103)49(78)39-47-27-29-48(100)30-28-47/h8-10,19-20,27-30,43-45,49-58,61,100H,7,11-18,21-26,31-42,76-78H2,1-6H3,(H,88,101)(H,89,103)(H,90,102)(H,91,104)(H,92,107)(H,93,110)(H,94,111)(H,95,108)(H,96,105)(H,97,109)(H,98,106)(H,113,114)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-/m0/s1
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50n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by ChEMBL


Assay Description
The compound was tested for binding activity towards opioid receptor mu in guinea pig brain membranes.


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50009674
PNG
(4-Amino-N-[2-(4-amino-butyrylamino)-ethyl]-N-[2-((...)
Show SMILES NCCCC(=O)NCCN(CCN(CCNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)CCCN)C(=O)CCCN
Show InChI InChI=1S/C40H63N11O8/c41-16-4-9-34(53)45-19-21-50(37(56)10-5-17-42)23-24-51(38(57)11-6-18-43)22-20-46-40(59)33(26-29-7-2-1-3-8-29)49-36(55)28-47-35(54)27-48-39(58)32(44)25-30-12-14-31(52)15-13-30/h1-3,7-8,12-15,32-33,52H,4-6,9-11,16-28,41-44H2,(H,45,53)(H,46,59)(H,47,54)(H,48,58)(H,49,55)/t32-,33-/m0/s1
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3.73E+3n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by ChEMBL


Assay Description
The compound was tested for binding activity towards opioid receptor kappa in guinea pig brain membranes.


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50009677
PNG
(4-Amino-N-[3-(4-amino-butyrylamino)-propyl]-N-{3-[...)
Show SMILES NCCCC(=O)NCCCN(CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)CCCN
Show InChI InChI=1S/C36H55N9O7/c37-16-4-10-31(47)40-18-6-20-45(34(50)11-5-17-38)21-7-19-41-36(52)30(23-26-8-2-1-3-9-26)44-33(49)25-42-32(48)24-43-35(51)29(39)22-27-12-14-28(46)15-13-27/h1-3,8-9,12-15,29-30,46H,4-7,10-11,16-25,37-39H2,(H,40,47)(H,41,52)(H,42,48)(H,43,51)(H,44,49)/t29-,30-/m0/s1
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5.51E+3n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by ChEMBL


Assay Description
The compound was tested for binding activity towards opioid receptor kappa in guinea pig brain membranes.


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50009674
PNG
(4-Amino-N-[2-(4-amino-butyrylamino)-ethyl]-N-[2-((...)
Show SMILES NCCCC(=O)NCCN(CCN(CCNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)CCCN)C(=O)CCCN
Show InChI InChI=1S/C40H63N11O8/c41-16-4-9-34(53)45-19-21-50(37(56)10-5-17-42)23-24-51(38(57)11-6-18-43)22-20-46-40(59)33(26-29-7-2-1-3-8-29)49-36(55)28-47-35(54)27-48-39(58)32(44)25-30-12-14-31(52)15-13-30/h1-3,7-8,12-15,32-33,52H,4-6,9-11,16-28,41-44H2,(H,45,53)(H,46,59)(H,47,54)(H,48,58)(H,49,55)/t32-,33-/m0/s1
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6.76E+3n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by ChEMBL


Assay Description
The compound was tested for binding activity towards opioid receptor mu in guinea pig brain membranes.


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50009677
PNG
(4-Amino-N-[3-(4-amino-butyrylamino)-propyl]-N-{3-[...)
Show SMILES NCCCC(=O)NCCCN(CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)CCCN
Show InChI InChI=1S/C36H55N9O7/c37-16-4-10-31(47)40-18-6-20-45(34(50)11-5-17-38)21-7-19-41-36(52)30(23-26-8-2-1-3-9-26)44-33(49)25-42-32(48)24-43-35(51)29(39)22-27-12-14-28(46)15-13-27/h1-3,8-9,12-15,29-30,46H,4-7,10-11,16-25,37-39H2,(H,40,47)(H,41,52)(H,42,48)(H,43,51)(H,44,49)/t29-,30-/m0/s1
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7.30E+3n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by ChEMBL


Assay Description
The compound was tested for binding activity towards opioid receptor mu in guinea pig brain membranes.


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


(Homo sapiens (human))
BDBM50009677
PNG
(4-Amino-N-[3-(4-amino-butyrylamino)-propyl]-N-{3-[...)
Show SMILES NCCCC(=O)NCCCN(CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)CCCN
Show InChI InChI=1S/C36H55N9O7/c37-16-4-10-31(47)40-18-6-20-45(34(50)11-5-17-38)21-7-19-41-36(52)30(23-26-8-2-1-3-9-26)44-33(49)25-42-32(48)24-43-35(51)29(39)22-27-12-14-28(46)15-13-27/h1-3,8-9,12-15,29-30,46H,4-7,10-11,16-25,37-39H2,(H,40,47)(H,41,52)(H,42,48)(H,43,51)(H,44,49)/t29-,30-/m0/s1
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8.43E+3n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by ChEMBL


Assay Description
The compound was tested for binding activity towards Opioid receptor delta 1 in guinea pig brain membranes.


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50009678
PNG
(4-Amino-N-[2-(4-amino-butyrylamino)-ethyl]-N-{2-[2...)
Show SMILES NCCCC(=O)NCCN(CCNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)CCCN
Show InChI InChI=1S/C34H51N9O7/c35-14-4-8-29(45)38-16-18-43(32(48)9-5-15-36)19-17-39-34(50)28(21-24-6-2-1-3-7-24)42-31(47)23-40-30(46)22-41-33(49)27(37)20-25-10-12-26(44)13-11-25/h1-3,6-7,10-13,27-28,44H,4-5,8-9,14-23,35-37H2,(H,38,45)(H,39,50)(H,40,46)(H,41,49)(H,42,47)/t27-,28-/m0/s1
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8.75E+3n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by ChEMBL


Assay Description
The compound was tested for binding activity towards opioid receptor kappa in guinea pig brain membranes.


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


(Homo sapiens (human))
BDBM50009674
PNG
(4-Amino-N-[2-(4-amino-butyrylamino)-ethyl]-N-[2-((...)
Show SMILES NCCCC(=O)NCCN(CCN(CCNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)CCCN)C(=O)CCCN
Show InChI InChI=1S/C40H63N11O8/c41-16-4-9-34(53)45-19-21-50(37(56)10-5-17-42)23-24-51(38(57)11-6-18-43)22-20-46-40(59)33(26-29-7-2-1-3-8-29)49-36(55)28-47-35(54)27-48-39(58)32(44)25-30-12-14-31(52)15-13-30/h1-3,7-8,12-15,32-33,52H,4-6,9-11,16-28,41-44H2,(H,45,53)(H,46,59)(H,47,54)(H,48,58)(H,49,55)/t32-,33-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by ChEMBL


Assay Description
The compound was tested for binding activity towards Opioid receptor delta 1 in guinea pig brain membranes.


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


(Homo sapiens (human))
BDBM50009676
PNG
(4-Amino-N-{2-[2-(2-{2-[2-amino-3-(4-hydroxy-phenyl...)
Show SMILES NCCCC(=O)NCCNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C28H39N7O6/c29-12-4-7-24(37)31-13-14-32-28(41)23(16-19-5-2-1-3-6-19)35-26(39)18-33-25(38)17-34-27(40)22(30)15-20-8-10-21(36)11-9-20/h1-3,5-6,8-11,22-23,36H,4,7,12-18,29-30H2,(H,31,37)(H,32,41)(H,33,38)(H,34,40)(H,35,39)/t22-,23-/m0/s1
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1.01E+4n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by ChEMBL


Assay Description
The compound was tested for binding activity towards Opioid receptor delta 1 in guinea pig brain membranes.


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50009678
PNG
(4-Amino-N-[2-(4-amino-butyrylamino)-ethyl]-N-{2-[2...)
Show SMILES NCCCC(=O)NCCN(CCNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)CCCN
Show InChI InChI=1S/C34H51N9O7/c35-14-4-8-29(45)38-16-18-43(32(48)9-5-15-36)19-17-39-34(50)28(21-24-6-2-1-3-7-24)42-31(47)23-40-30(46)22-41-33(49)27(37)20-25-10-12-26(44)13-11-25/h1-3,6-7,10-13,27-28,44H,4-5,8-9,14-23,35-37H2,(H,38,45)(H,39,50)(H,40,46)(H,41,49)(H,42,47)/t27-,28-/m0/s1
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1.44E+4n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by ChEMBL


Assay Description
The compound was tested for binding activity towards opioid receptor mu in guinea pig brain membranes.


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50009676
PNG
(4-Amino-N-{2-[2-(2-{2-[2-amino-3-(4-hydroxy-phenyl...)
Show SMILES NCCCC(=O)NCCNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C28H39N7O6/c29-12-4-7-24(37)31-13-14-32-28(41)23(16-19-5-2-1-3-6-19)35-26(39)18-33-25(38)17-34-27(40)22(30)15-20-8-10-21(36)11-9-20/h1-3,5-6,8-11,22-23,36H,4,7,12-18,29-30H2,(H,31,37)(H,32,41)(H,33,38)(H,34,40)(H,35,39)/t22-,23-/m0/s1
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1.65E+4n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by ChEMBL


Assay Description
The compound was tested for binding activity towards opioid receptor mu in guinea pig brain membranes.


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


(Homo sapiens (human))
BDBM50009678
PNG
(4-Amino-N-[2-(4-amino-butyrylamino)-ethyl]-N-{2-[2...)
Show SMILES NCCCC(=O)NCCN(CCNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)CCCN
Show InChI InChI=1S/C34H51N9O7/c35-14-4-8-29(45)38-16-18-43(32(48)9-5-15-36)19-17-39-34(50)28(21-24-6-2-1-3-7-24)42-31(47)23-40-30(46)22-41-33(49)27(37)20-25-10-12-26(44)13-11-25/h1-3,6-7,10-13,27-28,44H,4-5,8-9,14-23,35-37H2,(H,38,45)(H,39,50)(H,40,46)(H,41,49)(H,42,47)/t27-,28-/m0/s1
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2.27E+4n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by ChEMBL


Assay Description
The compound was tested for binding activity towards Opioid receptor delta 1 in guinea pig brain membranes.


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50009676
PNG
(4-Amino-N-{2-[2-(2-{2-[2-amino-3-(4-hydroxy-phenyl...)
Show SMILES NCCCC(=O)NCCNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C28H39N7O6/c29-12-4-7-24(37)31-13-14-32-28(41)23(16-19-5-2-1-3-6-19)35-26(39)18-33-25(38)17-34-27(40)22(30)15-20-8-10-21(36)11-9-20/h1-3,5-6,8-11,22-23,36H,4,7,12-18,29-30H2,(H,31,37)(H,32,41)(H,33,38)(H,34,40)(H,35,39)/t22-,23-/m0/s1
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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
3.67E+4n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by ChEMBL


Assay Description
The compound was tested for binding activity towards opioid receptor kappa in guinea pig brain membranes.


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