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Compile Data Set for Download or QSAR

Found 206 hits with Last Name = 'largent-milnes' and Initial = 't'   
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
Substance-P receptor


(Homo sapiens (Human))
BDBM50439327
PNG
(CHEMBL2419544)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C45H45F6N7O8/c1-25(56-41(63)34(52)17-27-11-13-32(59)14-12-27)40(62)54-22-38(60)57-36(18-26-7-3-2-4-8-26)42(64)55-23-39(61)58-37(19-29-21-53-35-10-6-5-9-33(29)35)43(65)66-24-28-15-30(44(46,47)48)20-31(16-28)45(49,50)51/h2-16,20-21,25,34,36-37,53,59H,17-19,22-24,52H2,1H3,(H,54,62)(H,55,64)(H,56,63)(H,57,60)(H,58,61)/t25-,34+,36+,37+/m1/s1
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0.00570n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 23: 4975-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.065
BindingDB Entry DOI: 10.7270/Q2222W64
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50341318
PNG
((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-15-(4-hyd...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C61H74F6N10O9S/c1-33(2)21-48(56(83)75-50(27-39-31-69-46-16-11-10-15-43(39)46)55(82)70-30-38-24-40(60(62,63)64)28-41(25-38)61(65,66)67)76-58(85)51-17-12-19-77(51)59(86)47(18-20-87-6)74-57(84)49(26-37-13-8-7-9-14-37)73-52(79)32-71-53(80)36(5)72-54(81)45(68)29-44-34(3)22-42(78)23-35(44)4/h7-11,13-16,22-25,28,31,33,36,45,47-51,69,78H,12,17-21,26-27,29-30,32,68H2,1-6H3,(H,70,82)(H,71,80)(H,72,81)(H,73,79)(H,74,84)(H,75,83)(H,76,85)/t36-,45+,47+,48+,49+,50+,51+/m1/s1
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0.00790n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells


J Med Chem 54: 2029-38 (2011)


Article DOI: 10.1021/jm101023r
BindingDB Entry DOI: 10.7270/Q2862GRK
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50341318
PNG
((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-15-(4-hyd...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C61H74F6N10O9S/c1-33(2)21-48(56(83)75-50(27-39-31-69-46-16-11-10-15-43(39)46)55(82)70-30-38-24-40(60(62,63)64)28-41(25-38)61(65,66)67)76-58(85)51-17-12-19-77(51)59(86)47(18-20-87-6)74-57(84)49(26-37-13-8-7-9-14-37)73-52(79)32-71-53(80)36(5)72-54(81)45(68)29-44-34(3)22-42(78)23-35(44)4/h7-11,13-16,22-25,28,31,33,36,45,47-51,69,78H,12,17-21,26-27,29-30,32,68H2,1-6H3,(H,70,82)(H,71,80)(H,72,81)(H,73,79)(H,74,84)(H,75,83)(H,76,85)/t36-,45+,47+,48+,49+,50+,51+/m1/s1
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0.00790n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells


J Med Chem 54: 2029-38 (2011)


Article DOI: 10.1021/jm101023r
BindingDB Entry DOI: 10.7270/Q2862GRK
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50439329
PNG
(CHEMBL2419542)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C49H53F6N7O8/c1-27(2)17-39(45(67)62-41(22-32-24-57-38-12-8-7-11-36(32)38)47(69)70-26-31-18-33(48(50,51)52)23-34(19-31)49(53,54)55)61-46(68)40(21-29-9-5-4-6-10-29)60-42(64)25-58-43(65)28(3)59-44(66)37(56)20-30-13-15-35(63)16-14-30/h4-16,18-19,23-24,27-28,37,39-41,57,63H,17,20-22,25-26,56H2,1-3H3,(H,58,65)(H,59,66)(H,60,64)(H,61,68)(H,62,67)/t28-,37+,39+,40+,41+/m1/s1
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0.00900n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 23: 4975-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.065
BindingDB Entry DOI: 10.7270/Q2222W64
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50439326
PNG
(CHEMBL2419537)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C57H67F6N9O10S/c1-31(2)21-45(53(79)72-47(26-37-28-65-43-14-10-9-13-41(37)43)55(81)82-30-36-22-38(56(58,59)60)27-39(23-36)57(61,62)63)71-50(76)33(4)68-52(78)44(19-20-83-5)70-54(80)46(25-34-11-7-6-8-12-34)69-48(74)29-66-49(75)32(3)67-51(77)42(64)24-35-15-17-40(73)18-16-35/h6-18,22-23,27-28,31-33,42,44-47,65,73H,19-21,24-26,29-30,64H2,1-5H3,(H,66,75)(H,67,77)(H,68,78)(H,69,74)(H,70,80)(H,71,76)(H,72,79)/t32-,33+,42+,44+,45+,46+,47+/m1/s1
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0.0340n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 23: 4975-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.065
BindingDB Entry DOI: 10.7270/Q2222W64
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM21007
PNG
(C-terminal modified bifunctional peptide, 1 | H-Ty...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C54H60F6N8O9/c1-30(2)20-42(49(73)67-44(25-35-27-62-41-13-8-7-12-39(35)41)52(76)77-29-34-21-36(53(55,56)57)26-37(22-34)54(58,59)60)66-50(74)45-14-9-19-68(45)51(75)43(24-32-10-5-4-6-11-32)65-46(70)28-63-47(71)31(3)64-48(72)40(61)23-33-15-17-38(69)18-16-33/h4-8,10-13,15-18,21-22,26-27,30-31,40,42-45,62,69H,9,14,19-20,23-25,28-29,61H2,1-3H3,(H,63,71)(H,64,72)(H,65,70)(H,66,74)(H,67,73)/t31-,40+,42+,43+,44+,45+/m1/s1
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0.0460 -59.0n/an/an/an/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 51: 1369-76 (2008)


Article DOI: 10.1021/jm070332f
BindingDB Entry DOI: 10.7270/Q2X63K7C
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50439325
PNG
(CHEMBL2419538)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NC1(CCCC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C60H71F6N9O10S/c1-34(2)24-47(53(80)73-49(29-39-31-68-45-15-9-8-14-43(39)45)56(83)85-33-38-25-40(59(61,62)63)30-41(26-38)60(64,65)66)74-57(84)58(21-10-11-22-58)75-55(82)46(20-23-86-4)72-54(81)48(28-36-12-6-5-7-13-36)71-50(77)32-69-51(78)35(3)70-52(79)44(67)27-37-16-18-42(76)19-17-37/h5-9,12-19,25-26,30-31,34-35,44,46-49,68,76H,10-11,20-24,27-29,32-33,67H2,1-4H3,(H,69,78)(H,70,79)(H,71,77)(H,72,81)(H,73,80)(H,74,84)(H,75,82)/t35-,44+,46+,47+,48+,49+/m1/s1
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0.0660n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 23: 4975-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.065
BindingDB Entry DOI: 10.7270/Q2222W64
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50341314
PNG
((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-2-butyl-1...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C62H76F6N10O9/c1-7-8-18-48(75-58(85)50(27-38-15-10-9-11-16-38)74-53(80)33-72-54(81)37(6)73-55(82)46(69)30-45-35(4)23-43(79)24-36(45)5)60(87)78-21-14-20-52(78)59(86)77-49(22-34(2)3)57(84)76-51(28-40-32-70-47-19-13-12-17-44(40)47)56(83)71-31-39-25-41(61(63,64)65)29-42(26-39)62(66,67)68/h9-13,15-17,19,23-26,29,32,34,37,46,48-52,70,79H,7-8,14,18,20-22,27-28,30-31,33,69H2,1-6H3,(H,71,83)(H,72,81)(H,73,82)(H,74,80)(H,75,85)(H,76,84)(H,77,86)/t37-,46+,48+,49+,50+,51+,52+/m1/s1
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0.0750n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells


J Med Chem 54: 2029-38 (2011)


Article DOI: 10.1021/jm101023r
BindingDB Entry DOI: 10.7270/Q2862GRK
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50341314
PNG
((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-2-butyl-1...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C62H76F6N10O9/c1-7-8-18-48(75-58(85)50(27-38-15-10-9-11-16-38)74-53(80)33-72-54(81)37(6)73-55(82)46(69)30-45-35(4)23-43(79)24-36(45)5)60(87)78-21-14-20-52(78)59(86)77-49(22-34(2)3)57(84)76-51(28-40-32-70-47-19-13-12-17-44(40)47)56(83)71-31-39-25-41(61(63,64)65)29-42(26-39)62(66,67)68/h9-13,15-17,19,23-26,29,32,34,37,46,48-52,70,79H,7-8,14,18,20-22,27-28,30-31,33,69H2,1-6H3,(H,71,83)(H,72,81)(H,73,82)(H,74,80)(H,75,85)(H,76,84)(H,77,86)/t37-,46+,48+,49+,50+,51+,52+/m1/s1
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0.0750n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells


J Med Chem 54: 2029-38 (2011)


Article DOI: 10.1021/jm101023r
BindingDB Entry DOI: 10.7270/Q2862GRK
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM21021
PNG
(Bifunctional Peptide Ligand, 5 (TY005) | CHEMBL389...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C59H69F6N9O10S/c1-33(2)23-46(53(79)73-48(28-38-30-67-44-14-9-8-13-42(38)44)57(83)84-32-37-24-39(58(60,61)62)29-40(25-37)59(63,64)65)72-55(81)49-15-10-21-74(49)56(82)45(20-22-85-4)71-54(80)47(27-35-11-6-5-7-12-35)70-50(76)31-68-51(77)34(3)69-52(78)43(66)26-36-16-18-41(75)19-17-36/h5-9,11-14,16-19,24-25,29-30,33-34,43,45-49,67,75H,10,15,20-23,26-28,31-32,66H2,1-4H3,(H,68,77)(H,69,78)(H,70,76)(H,71,80)(H,72,81)(H,73,79)/t34-,43+,45+,46+,47+,48+,49+/m1/s1
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0.0820n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 23: 4975-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.065
BindingDB Entry DOI: 10.7270/Q2222W64
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50439329
PNG
(CHEMBL2419542)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C49H53F6N7O8/c1-27(2)17-39(45(67)62-41(22-32-24-57-38-12-8-7-11-36(32)38)47(69)70-26-31-18-33(48(50,51)52)23-34(19-31)49(53,54)55)61-46(68)40(21-29-9-5-4-6-10-29)60-42(64)25-58-43(65)28(3)59-44(66)37(56)20-30-13-15-35(63)16-14-30/h4-16,18-19,23-24,27-28,37,39-41,57,63H,17,20-22,25-26,56H2,1-3H3,(H,58,65)(H,59,66)(H,60,64)(H,61,68)(H,62,67)/t28-,37+,39+,40+,41+/m1/s1
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0.0890n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 23: 4975-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.065
BindingDB Entry DOI: 10.7270/Q2222W64
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50439330
PNG
(CHEMBL2419541)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C48H51F6N7O8S/c1-27(58-43(65)36(55)20-29-12-14-34(62)15-13-29)42(64)57-25-41(63)59-39(21-28-8-4-3-5-9-28)45(67)60-38(16-17-70-2)44(66)61-40(22-31-24-56-37-11-7-6-10-35(31)37)46(68)69-26-30-18-32(47(49,50)51)23-33(19-30)48(52,53)54/h3-15,18-19,23-24,27,36,38-40,56,62H,16-17,20-22,25-26,55H2,1-2H3,(H,57,64)(H,58,65)(H,59,63)(H,60,67)(H,61,66)/t27-,36+,38+,39+,40+/m1/s1
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0.0900n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 23: 4975-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.065
BindingDB Entry DOI: 10.7270/Q2222W64
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50439328
PNG
(CHEMBL2419543)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C48H49F6N7O8/c1-27(58-43(65)36(55)20-29-13-15-34(62)16-14-29)42(64)57-25-41(63)59-38(21-28-8-3-2-4-9-28)45(67)61-17-7-12-40(61)44(66)60-39(22-31-24-56-37-11-6-5-10-35(31)37)46(68)69-26-30-18-32(47(49,50)51)23-33(19-30)48(52,53)54/h2-6,8-11,13-16,18-19,23-24,27,36,38-40,56,62H,7,12,17,20-22,25-26,55H2,1H3,(H,57,64)(H,58,65)(H,59,63)(H,60,66)/t27-,36+,38+,39+,40+/m1/s1
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0.0970n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 23: 4975-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.065
BindingDB Entry DOI: 10.7270/Q2222W64
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50122099
PNG
(CHEMBL3617471)
Show SMILES CCC(=O)N(C1CCN(Cc2cccc3[C@@H](CCCc23)NC(=O)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1)c1ccccc1 |r|
Show InChI InChI=1/C53H68N8O7/c1-5-50(65)61(39-17-10-7-11-18-39)40-23-26-60(27-24-40)33-38-16-12-20-43-42(38)19-13-21-46(43)58-48(63)22-25-55-53(68)47(30-37-14-8-6-9-15-37)59-49(64)32-56-51(66)36(4)57-52(67)45(54)31-44-34(2)28-41(62)29-35(44)3/h6-12,14-18,20,28-29,36,40,45-47,62H,5,13,19,21-27,30-33,54H2,1-4H3,(H,55,68)(H,56,66)(H,57,67)(H,58,63)(H,59,64)/t36-,45+,46-,47+/s2
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0.100n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H] DAMGO from rat mu-opioid receptor


Bioorg Med Chem Lett 25: 4683-8 (2015)


BindingDB Entry DOI: 10.7270/Q2N29ZR2
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50439324
PNG
(CHEMBL2419539)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C58H69F6N9O10S/c1-32(2)22-45(51(78)71-47(27-37-29-66-43-15-11-10-14-41(37)43)54(81)83-31-36-23-38(57(59,60)61)28-39(24-36)58(62,63)64)72-55(82)56(4,5)73-53(80)44(20-21-84-6)70-52(79)46(26-34-12-8-7-9-13-34)69-48(75)30-67-49(76)33(3)68-50(77)42(65)25-35-16-18-40(74)19-17-35/h7-19,23-24,28-29,32-33,42,44-47,66,74H,20-22,25-27,30-31,65H2,1-6H3,(H,67,76)(H,68,77)(H,69,75)(H,70,79)(H,71,78)(H,72,82)(H,73,80)/t33-,42+,44+,45+,46+,47+/m1/s1
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0.120n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 23: 4975-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.065
BindingDB Entry DOI: 10.7270/Q2222W64
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50341318
PNG
((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-15-(4-hyd...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C61H74F6N10O9S/c1-33(2)21-48(56(83)75-50(27-39-31-69-46-16-11-10-15-43(39)46)55(82)70-30-38-24-40(60(62,63)64)28-41(25-38)61(65,66)67)76-58(85)51-17-12-19-77(51)59(86)47(18-20-87-6)74-57(84)49(26-37-13-8-7-9-14-37)73-52(79)32-71-53(80)36(5)72-54(81)45(68)29-44-34(3)22-42(78)23-35(44)4/h7-11,13-16,22-25,28,31,33,36,45,47-51,69,78H,12,17-21,26-27,29-30,32,68H2,1-6H3,(H,70,82)(H,71,80)(H,72,81)(H,73,79)(H,74,84)(H,75,83)(H,76,85)/t36-,45+,47+,48+,49+,50+,51+/m1/s1
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0.180n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells


J Med Chem 54: 2029-38 (2011)


Article DOI: 10.1021/jm101023r
BindingDB Entry DOI: 10.7270/Q2862GRK
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50341315
PNG
((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-2-butyl-1...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C63H78F6N10O9/c1-8-9-19-49(75-58(85)51(28-39-16-11-10-12-17-39)74-54(81)33-72-55(82)38(6)73-56(83)47(70)31-46-36(4)24-44(80)25-37(46)5)61(88)79-22-15-21-53(79)59(86)76-50(23-35(2)3)57(84)77-52(29-41-32-71-48-20-14-13-18-45(41)48)60(87)78(7)34-40-26-42(62(64,65)66)30-43(27-40)63(67,68)69/h10-14,16-18,20,24-27,30,32,35,38,47,49-53,71,80H,8-9,15,19,21-23,28-29,31,33-34,70H2,1-7H3,(H,72,82)(H,73,83)(H,74,81)(H,75,85)(H,76,86)(H,77,84)/t38-,47+,49+,50+,51+,52+,53+/m1/s1
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0.210n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells


J Med Chem 54: 2029-38 (2011)


Article DOI: 10.1021/jm101023r
BindingDB Entry DOI: 10.7270/Q2862GRK
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50341315
PNG
((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-2-butyl-1...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C63H78F6N10O9/c1-8-9-19-49(75-58(85)51(28-39-16-11-10-12-17-39)74-54(81)33-72-55(82)38(6)73-56(83)47(70)31-46-36(4)24-44(80)25-37(46)5)61(88)79-22-15-21-53(79)59(86)76-50(23-35(2)3)57(84)77-52(29-41-32-71-48-20-14-13-18-45(41)48)60(87)78(7)34-40-26-42(62(64,65)66)30-43(27-40)63(67,68)69/h10-14,16-18,20,24-27,30,32,35,38,47,49-53,71,80H,8-9,15,19,21-23,28-29,31,33-34,70H2,1-7H3,(H,72,82)(H,73,83)(H,74,81)(H,75,85)(H,76,86)(H,77,84)/t38-,47+,49+,50+,51+,52+,53+/m1/s1
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0.210n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells


J Med Chem 54: 2029-38 (2011)


Article DOI: 10.1021/jm101023r
BindingDB Entry DOI: 10.7270/Q2862GRK
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM21021
PNG
(Bifunctional Peptide Ligand, 5 (TY005) | CHEMBL389...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C59H69F6N9O10S/c1-33(2)23-46(53(79)73-48(28-38-30-67-44-14-9-8-13-42(38)44)57(83)84-32-37-24-39(58(60,61)62)29-40(25-37)59(63,64)65)72-55(81)49-15-10-21-74(49)56(82)45(20-22-85-4)71-54(80)47(27-35-11-6-5-7-12-35)70-50(76)31-68-51(77)34(3)69-52(78)43(66)26-36-16-18-41(75)19-17-36/h5-9,11-14,16-19,24-25,29-30,33-34,43,45-49,67,75H,10,15,20-23,26-28,31-32,66H2,1-4H3,(H,68,77)(H,69,78)(H,70,76)(H,71,80)(H,72,81)(H,73,79)/t34-,43+,45+,46+,47+,48+,49+/m1/s1
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0.290n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 23: 4975-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.065
BindingDB Entry DOI: 10.7270/Q2222W64
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50439330
PNG
(CHEMBL2419541)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C48H51F6N7O8S/c1-27(58-43(65)36(55)20-29-12-14-34(62)15-13-29)42(64)57-25-41(63)59-39(21-28-8-4-3-5-9-28)45(67)60-38(16-17-70-2)44(66)61-40(22-31-24-56-37-11-7-6-10-35(31)37)46(68)69-26-30-18-32(47(49,50)51)23-33(19-30)48(52,53)54/h3-15,18-19,23-24,27,36,38-40,56,62H,16-17,20-22,25-26,55H2,1-2H3,(H,57,64)(H,58,65)(H,59,63)(H,60,67)(H,61,66)/t27-,36+,38+,39+,40+/m1/s1
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0.290n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 23: 4975-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.065
BindingDB Entry DOI: 10.7270/Q2222W64
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50341317
PNG
((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-2-butyl-1...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccc(OC)c(OC)c1 |r|
Show InChI InChI=1S/C62H82N10O11/c1-9-10-20-48(69-60(79)50(29-40-17-12-11-13-18-40)68-55(74)35-66-56(75)39(6)67-57(76)46(63)32-45-37(4)27-43(73)28-38(45)5)62(81)72-25-16-22-52(72)61(80)71-49(26-36(2)3)59(78)70-51(31-42-34-64-47-21-15-14-19-44(42)47)58(77)65-33-41-23-24-53(82-7)54(30-41)83-8/h11-15,17-19,21,23-24,27-28,30,34,36,39,46,48-52,64,73H,9-10,16,20,22,25-26,29,31-33,35,63H2,1-8H3,(H,65,77)(H,66,75)(H,67,76)(H,68,74)(H,69,79)(H,70,78)(H,71,80)/t39-,46+,48+,49+,50+,51+,52+/m1/s1
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0.340n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells


J Med Chem 54: 2029-38 (2011)


Article DOI: 10.1021/jm101023r
BindingDB Entry DOI: 10.7270/Q2862GRK
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50341315
PNG
((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-2-butyl-1...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C63H78F6N10O9/c1-8-9-19-49(75-58(85)51(28-39-16-11-10-12-17-39)74-54(81)33-72-55(82)38(6)73-56(83)47(70)31-46-36(4)24-44(80)25-37(46)5)61(88)79-22-15-21-53(79)59(86)76-50(23-35(2)3)57(84)77-52(29-41-32-71-48-20-14-13-18-45(41)48)60(87)78(7)34-40-26-42(62(64,65)66)30-43(27-40)63(67,68)69/h10-14,16-18,20,24-27,30,32,35,38,47,49-53,71,80H,8-9,15,19,21-23,28-29,31,33-34,70H2,1-7H3,(H,72,82)(H,73,83)(H,74,81)(H,75,85)(H,76,86)(H,77,84)/t38-,47+,49+,50+,51+,52+,53+/m1/s1
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0.460n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells


J Med Chem 54: 2029-38 (2011)


Article DOI: 10.1021/jm101023r
BindingDB Entry DOI: 10.7270/Q2862GRK
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50122099
PNG
(CHEMBL3617471)
Show SMILES CCC(=O)N(C1CCN(Cc2cccc3[C@@H](CCCc23)NC(=O)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1)c1ccccc1 |r|
Show InChI InChI=1/C53H68N8O7/c1-5-50(65)61(39-17-10-7-11-18-39)40-23-26-60(27-24-40)33-38-16-12-20-43-42(38)19-13-21-46(43)58-48(63)22-25-55-53(68)47(30-37-14-8-6-9-15-37)59-49(64)32-56-51(66)36(4)57-52(67)45(54)31-44-34(2)28-41(62)29-35(44)3/h6-12,14-18,20,28-29,36,40,45-47,62H,5,13,19,21-27,30-33,54H2,1-4H3,(H,55,68)(H,56,66)(H,57,67)(H,58,63)(H,59,64)/t36-,45+,46-,47+/s2
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0.5n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H] DAMGO from human delta opioid receptor


Bioorg Med Chem Lett 25: 4683-8 (2015)


BindingDB Entry DOI: 10.7270/Q2N29ZR2
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM21012
PNG
((2S)-2-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C54H61F6N9O8/c1-30(2)20-42(50(75)67-43(25-35-28-62-41-13-8-7-12-39(35)41)49(74)63-27-34-21-36(53(55,56)57)26-37(22-34)54(58,59)60)68-51(76)45-14-9-19-69(45)52(77)44(24-32-10-5-4-6-11-32)66-46(71)29-64-47(72)31(3)65-48(73)40(61)23-33-15-17-38(70)18-16-33/h4-8,10-13,15-18,21-22,26,28,30-31,40,42-45,62,70H,9,14,19-20,23-25,27,29,61H2,1-3H3,(H,63,74)(H,64,72)(H,65,73)(H,66,71)(H,67,75)(H,68,76)/t31-,40+,42+,43+,44+,45+/m1/s1
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0.610 -52.6n/an/an/an/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 51: 1369-76 (2008)


Article DOI: 10.1021/jm070332f
BindingDB Entry DOI: 10.7270/Q2X63K7C
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM21010
PNG
((2S)-2-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
Show InChI InChI=1S/C52H63N9O8/c1-32(2)25-42(50(67)59-43(49(66)55-29-36-15-8-5-9-16-36)28-37-30-54-41-18-11-10-17-39(37)41)60-51(68)45-19-12-24-61(45)52(69)44(27-34-13-6-4-7-14-34)58-46(63)31-56-47(64)33(3)57-48(65)40(53)26-35-20-22-38(62)23-21-35/h4-11,13-18,20-23,30,32-33,40,42-45,54,62H,12,19,24-29,31,53H2,1-3H3,(H,55,66)(H,56,64)(H,57,65)(H,58,63)(H,59,67)(H,60,68)/t33-,40+,42+,43+,44+,45+/m1/s1
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0.650 -52.4n/an/a 0.710n/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 51: 1369-76 (2008)


Article DOI: 10.1021/jm070332f
BindingDB Entry DOI: 10.7270/Q2X63K7C
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM21016
PNG
(CHEMBL22870 | L 732138 | L-732,138 | L732138 | N-a...)
Show SMILES CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C22H18F6N2O3/c1-12(31)30-19(8-14-10-29-18-5-3-2-4-17(14)18)20(32)33-11-13-6-15(21(23,24)25)9-16(7-13)22(26,27)28/h2-7,9-10,19,29H,8,11H2,1H3,(H,30,31)/t19-/m0/s1
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0.730 -52.1n/an/an/an/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 51: 1369-76 (2008)


Article DOI: 10.1021/jm070332f
BindingDB Entry DOI: 10.7270/Q2X63K7C
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM21016
PNG
(CHEMBL22870 | L 732138 | L-732,138 | L732138 | N-a...)
Show SMILES CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C22H18F6N2O3/c1-12(31)30-19(8-14-10-29-18-5-3-2-4-17(14)18)20(32)33-11-13-6-15(21(23,24)25)9-16(7-13)22(26,27)28/h2-7,9-10,19,29H,8,11H2,1H3,(H,30,31)/t19-/m0/s1
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0.730n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells


J Med Chem 54: 2029-38 (2011)


Article DOI: 10.1021/jm101023r
BindingDB Entry DOI: 10.7270/Q2862GRK
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM21016
PNG
(CHEMBL22870 | L 732138 | L-732,138 | L732138 | N-a...)
Show SMILES CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C22H18F6N2O3/c1-12(31)30-19(8-14-10-29-18-5-3-2-4-17(14)18)20(32)33-11-13-6-15(21(23,24)25)9-16(7-13)22(26,27)28/h2-7,9-10,19,29H,8,11H2,1H3,(H,30,31)/t19-/m0/s1
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0.730n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells


J Med Chem 54: 2029-38 (2011)


Article DOI: 10.1021/jm101023r
BindingDB Entry DOI: 10.7270/Q2862GRK
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50341316
PNG
((S)-N-((S)-1-((S)-3-(1H-indol-3-yl)-1-oxo-1-(3-(tr...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C61H77F3N10O9/c1-7-8-21-48(71-58(81)50(29-39-16-10-9-11-17-39)70-53(76)34-68-54(77)38(6)69-55(78)46(65)31-45-36(4)26-43(75)27-37(45)5)60(83)74-24-15-23-52(74)59(82)73-49(25-35(2)3)57(80)72-51(30-41-33-66-47-22-13-12-20-44(41)47)56(79)67-32-40-18-14-19-42(28-40)61(62,63)64/h9-14,16-20,22,26-28,33,35,38,46,48-52,66,75H,7-8,15,21,23-25,29-32,34,65H2,1-6H3,(H,67,79)(H,68,77)(H,69,78)(H,70,76)(H,71,81)(H,72,80)(H,73,82)/t38-,46+,48+,49+,50+,51+,52+/m1/s1
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0.740n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells


J Med Chem 54: 2029-38 (2011)


Article DOI: 10.1021/jm101023r
BindingDB Entry DOI: 10.7270/Q2862GRK
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50341316
PNG
((S)-N-((S)-1-((S)-3-(1H-indol-3-yl)-1-oxo-1-(3-(tr...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C61H77F3N10O9/c1-7-8-21-48(71-58(81)50(29-39-16-10-9-11-17-39)70-53(76)34-68-54(77)38(6)69-55(78)46(65)31-45-36(4)26-43(75)27-37(45)5)60(83)74-24-15-23-52(74)59(82)73-49(25-35(2)3)57(80)72-51(30-41-33-66-47-22-13-12-20-44(41)47)56(79)67-32-40-18-14-19-42(28-40)61(62,63)64/h9-14,16-20,22,26-28,33,35,38,46,48-52,66,75H,7-8,15,21,23-25,29-32,34,65H2,1-6H3,(H,67,79)(H,68,77)(H,69,78)(H,70,76)(H,71,81)(H,72,80)(H,73,82)/t38-,46+,48+,49+,50+,51+,52+/m1/s1
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0.740n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells


J Med Chem 54: 2029-38 (2011)


Article DOI: 10.1021/jm101023r
BindingDB Entry DOI: 10.7270/Q2862GRK
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50439331
PNG
(CHEMBL2419540)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C59H69F6N9O10S/c1-33(2)23-46(53(79)73-48(28-38-30-67-44-14-9-8-13-42(38)44)57(83)84-32-37-24-39(58(60,61)62)29-40(25-37)59(63,64)65)72-55(81)49-15-10-21-74(49)56(82)45(20-22-85-4)71-54(80)47(27-35-11-6-5-7-12-35)70-50(76)31-68-51(77)34(3)69-52(78)43(66)26-36-16-18-41(75)19-17-36/h5-9,11-14,16-19,24-25,29-30,33-34,43,45-49,67,75H,10,15,20-23,26-28,31-32,66H2,1-4H3,(H,68,77)(H,69,78)(H,70,76)(H,71,80)(H,72,81)(H,73,79)/t34-,43+,45+,46+,47+,48+,49-/m1/s1
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0.880n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 23: 4975-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.065
BindingDB Entry DOI: 10.7270/Q2222W64
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50341317
PNG
((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-2-butyl-1...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccc(OC)c(OC)c1 |r|
Show InChI InChI=1S/C62H82N10O11/c1-9-10-20-48(69-60(79)50(29-40-17-12-11-13-18-40)68-55(74)35-66-56(75)39(6)67-57(76)46(63)32-45-37(4)27-43(73)28-38(45)5)62(81)72-25-16-22-52(72)61(80)71-49(26-36(2)3)59(78)70-51(31-42-34-64-47-21-15-14-19-44(42)47)58(77)65-33-41-23-24-53(82-7)54(30-41)83-8/h11-15,17-19,21,23-24,27-28,30,34,36,39,46,48-52,64,73H,9-10,16,20,22,25-26,29,31-33,35,63H2,1-8H3,(H,65,77)(H,66,75)(H,67,76)(H,68,74)(H,69,79)(H,70,78)(H,71,80)/t39-,46+,48+,49+,50+,51+,52+/m1/s1
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0.950n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells


J Med Chem 54: 2029-38 (2011)


Article DOI: 10.1021/jm101023r
BindingDB Entry DOI: 10.7270/Q2862GRK
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50341316
PNG
((S)-N-((S)-1-((S)-3-(1H-indol-3-yl)-1-oxo-1-(3-(tr...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C61H77F3N10O9/c1-7-8-21-48(71-58(81)50(29-39-16-10-9-11-17-39)70-53(76)34-68-54(77)38(6)69-55(78)46(65)31-45-36(4)26-43(75)27-37(45)5)60(83)74-24-15-23-52(74)59(82)73-49(25-35(2)3)57(80)72-51(30-41-33-66-47-22-13-12-20-44(41)47)56(79)67-32-40-18-14-19-42(28-40)61(62,63)64/h9-14,16-20,22,26-28,33,35,38,46,48-52,66,75H,7-8,15,21,23-25,29-32,34,65H2,1-6H3,(H,67,79)(H,68,77)(H,69,78)(H,70,76)(H,71,81)(H,72,80)(H,73,82)/t38-,46+,48+,49+,50+,51+,52+/m1/s1
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1n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells


J Med Chem 54: 2029-38 (2011)


Article DOI: 10.1021/jm101023r
BindingDB Entry DOI: 10.7270/Q2862GRK
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50122064
PNG
(CHEMBL3617470)
Show SMILES CCC(=O)N(C1CCN(Cc2cccc3[C@@H](CCCc23)NC(=O)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1)c1ccccc1 |r|
Show InChI InChI=1/C51H64N8O7/c1-3-48(63)59(38-15-8-5-9-16-38)39-25-28-58(29-26-39)33-37-14-10-18-42-41(37)17-11-19-44(42)56-46(61)24-27-53-51(66)45(31-35-12-6-4-7-13-35)57-47(62)32-54-49(64)34(2)55-50(65)43(52)30-36-20-22-40(60)23-21-36/h4-10,12-16,18,20-23,34,39,43-45,60H,3,11,17,19,24-33,52H2,1-2H3,(H,53,66)(H,54,64)(H,55,65)(H,56,61)(H,57,62)/t34-,43+,44-,45+/s2
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1n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H] DAMGO from rat mu-opioid receptor


Bioorg Med Chem Lett 25: 4683-8 (2015)


BindingDB Entry DOI: 10.7270/Q2N29ZR2
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50341316
PNG
((S)-N-((S)-1-((S)-3-(1H-indol-3-yl)-1-oxo-1-(3-(tr...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C61H77F3N10O9/c1-7-8-21-48(71-58(81)50(29-39-16-10-9-11-17-39)70-53(76)34-68-54(77)38(6)69-55(78)46(65)31-45-36(4)26-43(75)27-37(45)5)60(83)74-24-15-23-52(74)59(82)73-49(25-35(2)3)57(80)72-51(30-41-33-66-47-22-13-12-20-44(41)47)56(79)67-32-40-18-14-19-42(28-40)61(62,63)64/h9-14,16-20,22,26-28,33,35,38,46,48-52,66,75H,7-8,15,21,23-25,29-32,34,65H2,1-6H3,(H,67,79)(H,68,77)(H,69,78)(H,70,76)(H,71,81)(H,72,80)(H,73,82)/t38-,46+,48+,49+,50+,51+,52+/m1/s1
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1n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells


J Med Chem 54: 2029-38 (2011)


Article DOI: 10.1021/jm101023r
BindingDB Entry DOI: 10.7270/Q2862GRK
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50439326
PNG
(CHEMBL2419537)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C57H67F6N9O10S/c1-31(2)21-45(53(79)72-47(26-37-28-65-43-14-10-9-13-41(37)43)55(81)82-30-36-22-38(56(58,59)60)27-39(23-36)57(61,62)63)71-50(76)33(4)68-52(78)44(19-20-83-5)70-54(80)46(25-34-11-7-6-8-12-34)69-48(74)29-66-49(75)32(3)67-51(77)42(64)24-35-15-17-40(73)18-16-35/h6-18,22-23,27-28,31-33,42,44-47,65,73H,19-21,24-26,29-30,64H2,1-5H3,(H,66,75)(H,67,77)(H,68,78)(H,69,74)(H,70,80)(H,71,76)(H,72,79)/t32-,33+,42+,44+,45+,46+,47+/m1/s1
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1.10n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 23: 4975-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.065
BindingDB Entry DOI: 10.7270/Q2222W64
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50341314
PNG
((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-2-butyl-1...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C62H76F6N10O9/c1-7-8-18-48(75-58(85)50(27-38-15-10-9-11-16-38)74-53(80)33-72-54(81)37(6)73-55(82)46(69)30-45-35(4)23-43(79)24-36(45)5)60(87)78-21-14-20-52(78)59(86)77-49(22-34(2)3)57(84)76-51(28-40-32-70-47-19-13-12-17-44(40)47)56(83)71-31-39-25-41(61(63,64)65)29-42(26-39)62(66,67)68/h9-13,15-17,19,23-26,29,32,34,37,46,48-52,70,79H,7-8,14,18,20-22,27-28,30-31,33,69H2,1-6H3,(H,71,83)(H,72,81)(H,73,82)(H,74,80)(H,75,85)(H,76,84)(H,77,86)/t37-,46+,48+,49+,50+,51+,52+/m1/s1
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1.20n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells


J Med Chem 54: 2029-38 (2011)


Article DOI: 10.1021/jm101023r
BindingDB Entry DOI: 10.7270/Q2862GRK
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM21014
PNG
((2S)-2-amino-N-[(1R)-1-[({[(1S)-1-{N'-[(2S)-2-{2-[...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C46H56N10O10/c1-27(51-43(63)35(47)21-31-13-17-33(57)18-14-31)41(61)49-25-39(59)53-37(23-29-9-5-3-6-10-29)45(65)55-56-46(66)38(24-30-11-7-4-8-12-30)54-40(60)26-50-42(62)28(2)52-44(64)36(48)22-32-15-19-34(58)20-16-32/h3-20,27-28,35-38,57-58H,21-26,47-48H2,1-2H3,(H,49,61)(H,50,62)(H,51,63)(H,52,64)(H,53,59)(H,54,60)(H,55,65)(H,56,66)/t27-,28-,35+,36+,37+,38+/m1/s1
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1.40n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells


J Med Chem 54: 2029-38 (2011)


Article DOI: 10.1021/jm101023r
BindingDB Entry DOI: 10.7270/Q2862GRK
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM21013
PNG
((2S)-2-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C55H63F6N9O8/c1-31(2)21-43(50(75)68-45(26-36-28-63-42-14-9-8-13-40(36)42)52(77)69(4)30-35-22-37(54(56,57)58)27-38(23-35)55(59,60)61)67-51(76)46-15-10-20-70(46)53(78)44(25-33-11-6-5-7-12-33)66-47(72)29-64-48(73)32(3)65-49(74)41(62)24-34-16-18-39(71)19-17-34/h5-9,11-14,16-19,22-23,27-28,31-32,41,43-46,63,71H,10,15,20-21,24-26,29-30,62H2,1-4H3,(H,64,73)(H,65,74)(H,66,72)(H,67,76)(H,68,75)/t32-,41+,43+,44+,45+,46+/m1/s1
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1.40 -50.5n/an/an/an/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 51: 1369-76 (2008)


Article DOI: 10.1021/jm070332f
BindingDB Entry DOI: 10.7270/Q2X63K7C
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM21014
PNG
((2S)-2-amino-N-[(1R)-1-[({[(1S)-1-{N'-[(2S)-2-{2-[...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C46H56N10O10/c1-27(51-43(63)35(47)21-31-13-17-33(57)18-14-31)41(61)49-25-39(59)53-37(23-29-9-5-3-6-10-29)45(65)55-56-46(66)38(24-30-11-7-4-8-12-30)54-40(60)26-50-42(62)28(2)52-44(64)36(48)22-32-15-19-34(58)20-16-32/h3-20,27-28,35-38,57-58H,21-26,47-48H2,1-2H3,(H,49,61)(H,50,62)(H,51,63)(H,52,64)(H,53,59)(H,54,60)(H,55,65)(H,56,66)/t27-,28-,35+,36+,37+,38+/m1/s1
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1.40 -50.5n/an/an/an/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 51: 1369-76 (2008)


Article DOI: 10.1021/jm070332f
BindingDB Entry DOI: 10.7270/Q2X63K7C
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50439328
PNG
(CHEMBL2419543)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C48H49F6N7O8/c1-27(58-43(65)36(55)20-29-13-15-34(62)16-14-29)42(64)57-25-41(63)59-38(21-28-8-3-2-4-9-28)45(67)61-17-7-12-40(61)44(66)60-39(22-31-24-56-37-11-6-5-10-35(31)37)46(68)69-26-30-18-32(47(49,50)51)23-33(19-30)48(52,53)54/h2-6,8-11,13-16,18-19,23-24,27,36,38-40,56,62H,7,12,17,20-22,25-26,55H2,1H3,(H,57,64)(H,58,65)(H,59,63)(H,60,66)/t27-,36+,38+,39+,40+/m1/s1
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1.60n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 23: 4975-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.065
BindingDB Entry DOI: 10.7270/Q2222W64
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM21011
PNG
((2S)-2-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)Cc1ccccc1
Show InChI InChI=1S/C53H65N9O8/c1-33(2)26-43(50(67)60-45(29-38-30-55-42-19-12-11-18-40(38)42)52(69)61(4)32-37-16-9-6-10-17-37)59-51(68)46-20-13-25-62(46)53(70)44(28-35-14-7-5-8-15-35)58-47(64)31-56-48(65)34(3)57-49(66)41(54)27-36-21-23-39(63)24-22-36/h5-12,14-19,21-24,30,33-34,41,43-46,55,63H,13,20,25-29,31-32,54H2,1-4H3,(H,56,65)(H,57,66)(H,58,64)(H,59,68)(H,60,67)/t34-,41+,43+,44+,45+,46+/m1/s1
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1.60 -50.2n/an/an/an/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 51: 1369-76 (2008)


Article DOI: 10.1021/jm070332f
BindingDB Entry DOI: 10.7270/Q2X63K7C
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM21007
PNG
(C-terminal modified bifunctional peptide, 1 | H-Ty...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C54H60F6N8O9/c1-30(2)20-42(49(73)67-44(25-35-27-62-41-13-8-7-12-39(35)41)52(76)77-29-34-21-36(53(55,56)57)26-37(22-34)54(58,59)60)66-50(74)45-14-9-19-68(45)51(75)43(24-32-10-5-4-6-11-32)65-46(70)28-63-47(71)31(3)64-48(72)40(61)23-33-15-17-38(69)18-16-33/h4-8,10-13,15-18,21-22,26-27,30-31,40,42-45,62,69H,9,14,19-20,23-25,28-29,61H2,1-3H3,(H,63,71)(H,64,72)(H,65,70)(H,66,74)(H,67,73)/t31-,40+,42+,43+,44+,45+/m1/s1
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1.60 -50.2n/an/an/an/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 51: 1369-76 (2008)


Article DOI: 10.1021/jm070332f
BindingDB Entry DOI: 10.7270/Q2X63K7C
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50341315
PNG
((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-2-butyl-1...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C63H78F6N10O9/c1-8-9-19-49(75-58(85)51(28-39-16-11-10-12-17-39)74-54(81)33-72-55(82)38(6)73-56(83)47(70)31-46-36(4)24-44(80)25-37(46)5)61(88)79-22-15-21-53(79)59(86)76-50(23-35(2)3)57(84)77-52(29-41-32-71-48-20-14-13-18-45(41)48)60(87)78(7)34-40-26-42(62(64,65)66)30-43(27-40)63(67,68)69/h10-14,16-18,20,24-27,30,32,35,38,47,49-53,71,80H,8-9,15,19,21-23,28-29,31,33-34,70H2,1-7H3,(H,72,82)(H,73,83)(H,74,81)(H,75,85)(H,76,86)(H,77,84)/t38-,47+,49+,50+,51+,52+,53+/m1/s1
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1.80n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells


J Med Chem 54: 2029-38 (2011)


Article DOI: 10.1021/jm101023r
BindingDB Entry DOI: 10.7270/Q2862GRK
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50119525
PNG
(CHEMBL3613882)
Show SMILES CCC(=O)N(C1CCN(Cc2ccc3[C@@H](O)CCCc3c2)CC1)c1ccccc1 |r|
Show InChI InChI=1/C25H32N2O2/c1-2-25(29)27(21-8-4-3-5-9-21)22-13-15-26(16-14-22)18-19-11-12-23-20(17-19)7-6-10-24(23)28/h3-5,8-9,11-12,17,22,24,28H,2,6-7,10,13-16,18H2,1H3/t24-/s2
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2n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAMGO from rat mu opioid receptor transfected in HN9.10 cell membranes by scintillation counting analysis


Bioorg Med Chem 23: 6185-94 (2015)


BindingDB Entry DOI: 10.7270/Q2S46TSN
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50341318
PNG
((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-15-(4-hyd...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C61H74F6N10O9S/c1-33(2)21-48(56(83)75-50(27-39-31-69-46-16-11-10-15-43(39)46)55(82)70-30-38-24-40(60(62,63)64)28-41(25-38)61(65,66)67)76-58(85)51-17-12-19-77(51)59(86)47(18-20-87-6)74-57(84)49(26-37-13-8-7-9-14-37)73-52(79)32-71-53(80)36(5)72-54(81)45(68)29-44-34(3)22-42(78)23-35(44)4/h7-11,13-16,22-25,28,31,33,36,45,47-51,69,78H,12,17-21,26-27,29-30,32,68H2,1-6H3,(H,70,82)(H,71,80)(H,72,81)(H,73,79)(H,74,84)(H,75,83)(H,76,85)/t36-,45+,47+,48+,49+,50+,51+/m1/s1
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2n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells


J Med Chem 54: 2029-38 (2011)


Article DOI: 10.1021/jm101023r
BindingDB Entry DOI: 10.7270/Q2862GRK
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50341318
PNG
((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-15-(4-hyd...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C61H74F6N10O9S/c1-33(2)21-48(56(83)75-50(27-39-31-69-46-16-11-10-15-43(39)46)55(82)70-30-38-24-40(60(62,63)64)28-41(25-38)61(65,66)67)76-58(85)51-17-12-19-77(51)59(86)47(18-20-87-6)74-57(84)49(26-37-13-8-7-9-14-37)73-52(79)32-71-53(80)36(5)72-54(81)45(68)29-44-34(3)22-42(78)23-35(44)4/h7-11,13-16,22-25,28,31,33,36,45,47-51,69,78H,12,17-21,26-27,29-30,32,68H2,1-6H3,(H,70,82)(H,71,80)(H,72,81)(H,73,79)(H,74,84)(H,75,83)(H,76,85)/t36-,45+,47+,48+,49+,50+,51+/m1/s1
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2n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells


J Med Chem 54: 2029-38 (2011)


Article DOI: 10.1021/jm101023r
BindingDB Entry DOI: 10.7270/Q2862GRK
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50341318
PNG
((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-15-(4-hyd...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C61H74F6N10O9S/c1-33(2)21-48(56(83)75-50(27-39-31-69-46-16-11-10-15-43(39)46)55(82)70-30-38-24-40(60(62,63)64)28-41(25-38)61(65,66)67)76-58(85)51-17-12-19-77(51)59(86)47(18-20-87-6)74-57(84)49(26-37-13-8-7-9-14-37)73-52(79)32-71-53(80)36(5)72-54(81)45(68)29-44-34(3)22-42(78)23-35(44)4/h7-11,13-16,22-25,28,31,33,36,45,47-51,69,78H,12,17-21,26-27,29-30,32,68H2,1-6H3,(H,70,82)(H,71,80)(H,72,81)(H,73,79)(H,74,84)(H,75,83)(H,76,85)/t36-,45+,47+,48+,49+,50+,51+/m1/s1
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2.30n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cells


J Med Chem 54: 2029-38 (2011)


Article DOI: 10.1021/jm101023r
BindingDB Entry DOI: 10.7270/Q2862GRK
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50341318
PNG
((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-15-(4-hyd...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C61H74F6N10O9S/c1-33(2)21-48(56(83)75-50(27-39-31-69-46-16-11-10-15-43(39)46)55(82)70-30-38-24-40(60(62,63)64)28-41(25-38)61(65,66)67)76-58(85)51-17-12-19-77(51)59(86)47(18-20-87-6)74-57(84)49(26-37-13-8-7-9-14-37)73-52(79)32-71-53(80)36(5)72-54(81)45(68)29-44-34(3)22-42(78)23-35(44)4/h7-11,13-16,22-25,28,31,33,36,45,47-51,69,78H,12,17-21,26-27,29-30,32,68H2,1-6H3,(H,70,82)(H,71,80)(H,72,81)(H,73,79)(H,74,84)(H,75,83)(H,76,85)/t36-,45+,47+,48+,49+,50+,51+/m1/s1
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2.30n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cells


J Med Chem 54: 2029-38 (2011)


Article DOI: 10.1021/jm101023r
BindingDB Entry DOI: 10.7270/Q2862GRK
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM21014
PNG
((2S)-2-amino-N-[(1R)-1-[({[(1S)-1-{N'-[(2S)-2-{2-[...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C46H56N10O10/c1-27(51-43(63)35(47)21-31-13-17-33(57)18-14-31)41(61)49-25-39(59)53-37(23-29-9-5-3-6-10-29)45(65)55-56-46(66)38(24-30-11-7-4-8-12-30)54-40(60)26-50-42(62)28(2)52-44(64)36(48)22-32-15-19-34(58)20-16-32/h3-20,27-28,35-38,57-58H,21-26,47-48H2,1-2H3,(H,49,61)(H,50,62)(H,51,63)(H,52,64)(H,53,59)(H,54,60)(H,55,65)(H,56,66)/t27-,28-,35+,36+,37+,38+/m1/s1
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2.60n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells


J Med Chem 54: 2029-38 (2011)


Article DOI: 10.1021/jm101023r
BindingDB Entry DOI: 10.7270/Q2862GRK
More data for this
Ligand-Target Pair
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