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Compile Data Set for Download or QSAR

Found 251 hits with Last Name = 'kulkarni' and Initial = 'v'   
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))
BDBM50295070
PNG
((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-15-(4-hyd...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)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)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C63H76F6N10O15/c1-32(2)20-44(57(89)76-46(25-37-28-71-43-13-8-7-12-41(37)43)56(88)72-27-36-21-38(62(64,65)66)26-39(22-36)63(67,68)69)77-59(91)48-14-9-19-79(48)60(92)47(31-93-61-53(85)52(84)51(83)49(30-80)94-61)78-58(90)45(24-34-10-5-4-6-11-34)75-50(82)29-73-54(86)33(3)74-55(87)42(70)23-35-15-17-40(81)18-16-35/h4-8,10-13,15-18,21-22,26,28,32-33,42,44-49,51-53,61,71,80-81,83-85H,9,14,19-20,23-25,27,29-31,70H2,1-3H3,(H,72,88)(H,73,86)(H,74,87)(H,75,82)(H,76,89)(H,77,91)(H,78,90)/t33-,42+,44+,45+,46+,47+,48+,49-,51-,52+,53-,61-/m1/s1
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0.00110n/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 cell membrane


J Med Chem 52: 5164-75 (2010)


Article DOI: 10.1021/jm900473p
BindingDB Entry DOI: 10.7270/Q2MC90ZZ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50295070
PNG
((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-15-(4-hyd...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)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)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C63H76F6N10O15/c1-32(2)20-44(57(89)76-46(25-37-28-71-43-13-8-7-12-41(37)43)56(88)72-27-36-21-38(62(64,65)66)26-39(22-36)63(67,68)69)77-59(91)48-14-9-19-79(48)60(92)47(31-93-61-53(85)52(84)51(83)49(30-80)94-61)78-58(90)45(24-34-10-5-4-6-11-34)75-50(82)29-73-54(86)33(3)74-55(87)42(70)23-35-15-17-40(81)18-16-35/h4-8,10-13,15-18,21-22,26,28,32-33,42,44-49,51-53,61,71,80-81,83-85H,9,14,19-20,23-25,27,29-31,70H2,1-3H3,(H,72,88)(H,73,86)(H,74,87)(H,75,82)(H,76,89)(H,77,91)(H,78,90)/t33-,42+,44+,45+,46+,47+,48+,49-,51-,52+,53-,61-/m1/s1
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0.00110n/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 cell membrane


J Med Chem 52: 5164-75 (2010)


Article DOI: 10.1021/jm900473p
BindingDB Entry DOI: 10.7270/Q2MC90ZZ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50295069
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)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)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C60H72F6N10O9/c1-5-6-16-46(73-56(83)48(28-36-13-8-7-9-14-36)72-51(78)33-70-52(79)35(4)71-53(80)44(67)27-37-19-21-42(77)22-20-37)58(85)76-23-12-18-50(76)57(84)75-47(24-34(2)3)55(82)74-49(29-39-32-68-45-17-11-10-15-43(39)45)54(81)69-31-38-25-40(59(61,62)63)30-41(26-38)60(64,65)66/h7-11,13-15,17,19-22,25-26,30,32,34-35,44,46-50,68,77H,5-6,12,16,18,23-24,27-29,31,33,67H2,1-4H3,(H,69,81)(H,70,79)(H,71,80)(H,72,78)(H,73,83)(H,74,82)(H,75,84)/t35-,44+,46+,47+,48+,49+,50+/m1/s1
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0.00280n/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 cell membrane


J Med Chem 52: 5164-75 (2010)


Article DOI: 10.1021/jm900473p
BindingDB Entry DOI: 10.7270/Q2MC90ZZ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50295069
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)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)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C60H72F6N10O9/c1-5-6-16-46(73-56(83)48(28-36-13-8-7-9-14-36)72-51(78)33-70-52(79)35(4)71-53(80)44(67)27-37-19-21-42(77)22-20-37)58(85)76-23-12-18-50(76)57(84)75-47(24-34(2)3)55(82)74-49(29-39-32-68-45-17-11-10-15-43(39)45)54(81)69-31-38-25-40(59(61,62)63)30-41(26-38)60(64,65)66/h7-11,13-15,17,19-22,25-26,30,32,34-35,44,46-50,68,77H,5-6,12,16,18,23-24,27-29,31,33,67H2,1-4H3,(H,69,81)(H,70,79)(H,71,80)(H,72,78)(H,73,83)(H,74,82)(H,75,84)/t35-,44+,46+,47+,48+,49+,50+/m1/s1
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0.00280n/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 cell membrane


J Med Chem 52: 5164-75 (2010)


Article DOI: 10.1021/jm900473p
BindingDB Entry DOI: 10.7270/Q2MC90ZZ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50323869
PNG
((S)-1-((4S,7S,13R)-13-((S)-2-amino-3-(4-hydroxyphe...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(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/C61H72F6N10O9S2/c1-33(2)23-44(53(82)73-46(28-37-31-69-43-16-11-10-15-41(37)43)52(81)70-30-36-24-38(60(62,63)64)29-39(25-36)61(65,66)67)74-55(84)47-17-12-22-77(47)57(86)50-59(5,6)88-87-58(3,4)49(75-51(80)42(68)26-35-18-20-40(78)21-19-35)56(85)71-32-48(79)72-45(54(83)76-50)27-34-13-8-7-9-14-34/h7-11,13-16,18-21,24-25,29,31,33,42,44-47,49-50,69,78H,12,17,22-23,26-28,30,32,68H2,1-6H3,(H,70,81)(H,71,85)(H,72,79)(H,73,82)(H,74,84)(H,75,80)(H,76,83)/t42-,44-,45-,46-,47-,49+,50-/m0/s1
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0.00530n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P frome human NK1 receptor


J Med Chem 53: 5491-501 (2010)


Article DOI: 10.1021/jm100157m
BindingDB Entry DOI: 10.7270/Q21N81BD
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50323869
PNG
((S)-1-((4S,7S,13R)-13-((S)-2-amino-3-(4-hydroxyphe...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(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/C61H72F6N10O9S2/c1-33(2)23-44(53(82)73-46(28-37-31-69-43-16-11-10-15-41(37)43)52(81)70-30-36-24-38(60(62,63)64)29-39(25-36)61(65,66)67)74-55(84)47-17-12-22-77(47)57(86)50-59(5,6)88-87-58(3,4)49(75-51(80)42(68)26-35-18-20-40(78)21-19-35)56(85)71-32-48(79)72-45(54(83)76-50)27-34-13-8-7-9-14-34/h7-11,13-16,18-21,24-25,29,31,33,42,44-47,49-50,69,78H,12,17,22-23,26-28,30,32,68H2,1-6H3,(H,70,81)(H,71,85)(H,72,79)(H,73,82)(H,74,84)(H,75,80)(H,76,83)/t42-,44-,45-,46-,47-,49+,50-/m0/s1
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0.00530n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P frome human NK1 receptor


J Med Chem 53: 5491-501 (2010)


Article DOI: 10.1021/jm100157m
BindingDB Entry DOI: 10.7270/Q21N81BD
More data for this
Ligand-Target Pair
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))
BDBM50264406
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)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)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C59H70F6N10O9S/c1-33(2)23-46(54(81)73-48(28-38-31-67-44-14-9-8-13-42(38)44)53(80)68-30-37-24-39(58(60,61)62)29-40(25-37)59(63,64)65)74-56(83)49-15-10-21-75(49)57(84)45(20-22-85-4)72-55(82)47(27-35-11-6-5-7-12-35)71-50(77)32-69-51(78)34(3)70-52(79)43(66)26-36-16-18-41(76)19-17-36/h5-9,11-14,16-19,24-25,29,31,33-34,43,45-49,67,76H,10,15,20-23,26-28,30,32,66H2,1-4H3,(H,68,80)(H,69,78)(H,70,79)(H,71,77)(H,72,82)(H,73,81)(H,74,83)/t34-,43+,45+,46+,47+,48+,49+/m1/s1
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0.00650n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P frome human NK1 receptor


J Med Chem 53: 5491-501 (2010)


Article DOI: 10.1021/jm100157m
BindingDB Entry DOI: 10.7270/Q21N81BD
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))
BDBM50295067
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)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO[C@@H]1O[C@H](CC)[C@@H](O)[C@H](O)[C@H]1O)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/C70H89F6N11O15/c1-6-8-18-49(83-64(97)51(30-39-15-10-9-11-16-39)82-56(89)35-80-60(93)38(5)81-61(94)47(77)29-40-21-23-45(88)24-22-40)67(100)87-25-14-20-54(87)66(99)85-50(26-37(3)4)63(96)86-53(36-101-68-59(92)58(91)57(90)55(7-2)102-68)65(98)84-52(31-42-34-78-48-19-13-12-17-46(42)48)62(95)79-33-41-27-43(69(71,72)73)32-44(28-41)70(74,75)76/h9-13,15-17,19,21-24,27-28,32,34,37-38,47,49-55,57-59,68,78,88,90-92H,6-8,14,18,20,25-26,29-31,33,35-36,77H2,1-5H3,(H,79,95)(H,80,93)(H,81,94)(H,82,89)(H,83,97)(H,84,98)(H,85,99)(H,86,96)/t38-,47+,49+,50+,51+,52+,53+,54+,55-,57-,58+,59-,68-/m1/s1
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0.0520n/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 cell membrane


J Med Chem 52: 5164-75 (2010)


Article DOI: 10.1021/jm900473p
BindingDB Entry DOI: 10.7270/Q2MC90ZZ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50295067
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)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO[C@@H]1O[C@H](CC)[C@@H](O)[C@H](O)[C@H]1O)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/C70H89F6N11O15/c1-6-8-18-49(83-64(97)51(30-39-15-10-9-11-16-39)82-56(89)35-80-60(93)38(5)81-61(94)47(77)29-40-21-23-45(88)24-22-40)67(100)87-25-14-20-54(87)66(99)85-50(26-37(3)4)63(96)86-53(36-101-68-59(92)58(91)57(90)55(7-2)102-68)65(98)84-52(31-42-34-78-48-19-13-12-17-46(42)48)62(95)79-33-41-27-43(69(71,72)73)32-44(28-41)70(74,75)76/h9-13,15-17,19,21-24,27-28,32,34,37-38,47,49-55,57-59,68,78,88,90-92H,6-8,14,18,20,25-26,29-31,33,35-36,77H2,1-5H3,(H,79,95)(H,80,93)(H,81,94)(H,82,89)(H,83,97)(H,84,98)(H,85,99)(H,86,96)/t38-,47+,49+,50+,51+,52+,53+,54+,55-,57-,58+,59-,68-/m1/s1
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0.0520n/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 cell membrane


J Med Chem 52: 5164-75 (2010)


Article DOI: 10.1021/jm900473p
BindingDB Entry DOI: 10.7270/Q2MC90ZZ
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))
BDBM50295072
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)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)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/C63H76F6N10O15/c1-3-4-14-44(76-57(89)45(25-34-11-6-5-7-12-34)75-50(82)30-73-54(86)33(2)74-55(87)42(70)24-35-17-19-40(81)20-18-35)60(92)79-21-10-16-48(79)59(91)78-47(32-93-61-53(85)52(84)51(83)49(31-80)94-61)58(90)77-46(26-37-29-71-43-15-9-8-13-41(37)43)56(88)72-28-36-22-38(62(64,65)66)27-39(23-36)63(67,68)69/h5-9,11-13,15,17-20,22-23,27,29,33,42,44-49,51-53,61,71,80-81,83-85H,3-4,10,14,16,21,24-26,28,30-32,70H2,1-2H3,(H,72,88)(H,73,86)(H,74,87)(H,75,82)(H,76,89)(H,77,90)(H,78,91)/t33-,42+,44+,45+,46+,47+,48+,49-,51-,52+,53-,61-/m1/s1
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0.0770n/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 cell membrane


J Med Chem 52: 5164-75 (2010)


Article DOI: 10.1021/jm900473p
BindingDB Entry DOI: 10.7270/Q2MC90ZZ
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
Substance-P receptor


(Homo sapiens (Human))
BDBM50323868
PNG
((S)-1-((4R,7S,13R)-13-((S)-2-amino-3-(4-hydroxyphe...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(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/C61H72F6N10O9S2/c1-33(2)23-44(53(82)73-46(28-37-31-69-43-16-11-10-15-41(37)43)52(81)70-30-36-24-38(60(62,63)64)29-39(25-36)61(65,66)67)74-55(84)47-17-12-22-77(47)57(86)50-59(5,6)88-87-58(3,4)49(75-51(80)42(68)26-35-18-20-40(78)21-19-35)56(85)71-32-48(79)72-45(54(83)76-50)27-34-13-8-7-9-14-34/h7-11,13-16,18-21,24-25,29,31,33,42,44-47,49-50,69,78H,12,17,22-23,26-28,30,32,68H2,1-6H3,(H,70,81)(H,71,85)(H,72,79)(H,73,82)(H,74,84)(H,75,80)(H,76,83)/t42-,44-,45-,46-,47-,49+,50+/m0/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]substance P frome human NK1 receptor


J Med Chem 53: 5491-501 (2010)


Article DOI: 10.1021/jm100157m
BindingDB Entry DOI: 10.7270/Q21N81BD
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
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50001683
PNG
(13-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-7...)
Show SMILES CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H]1C(O)=O
Show InChI InChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t20-,21+,23-,24-/m0/s1
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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]DPDPE from human delta opioid receptor


J Med Chem 53: 5491-501 (2010)


Article DOI: 10.1021/jm100157m
BindingDB Entry DOI: 10.7270/Q21N81BD
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
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50304493
PNG
(CHEMBL595972 | Tyr-D-Ala-Gly-Phe-Met-NH2 | Tyr-DAl...)
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(N)=O |r|
Show InChI InChI=1S/C28H38N6O6S/c1-17(32-27(39)21(29)14-19-8-10-20(35)11-9-19)26(38)31-16-24(36)33-23(15-18-6-4-3-5-7-18)28(40)34-22(25(30)37)12-13-41-2/h3-11,17,21-23,35H,12-16,29H2,1-2H3,(H2,30,37)(H,31,38)(H,32,39)(H,33,36)(H,34,40)/t17-,21+,22+,23+/m1/s1
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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]DPDPE from rat mu opioid receptor


J Med Chem 53: 5491-501 (2010)


Article DOI: 10.1021/jm100157m
BindingDB Entry DOI: 10.7270/Q21N81BD
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50304493
PNG
(CHEMBL595972 | Tyr-D-Ala-Gly-Phe-Met-NH2 | Tyr-DAl...)
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(N)=O |r|
Show InChI InChI=1S/C28H38N6O6S/c1-17(32-27(39)21(29)14-19-8-10-20(35)11-9-19)26(38)31-16-24(36)33-23(15-18-6-4-3-5-7-18)28(40)34-22(25(30)37)12-13-41-2/h3-11,17,21-23,35H,12-16,29H2,1-2H3,(H2,30,37)(H,31,38)(H,32,39)(H,33,36)(H,34,40)/t17-,21+,22+,23+/m1/s1
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0.660n/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


J Med Chem 53: 5491-501 (2010)


Article DOI: 10.1021/jm100157m
BindingDB Entry DOI: 10.7270/Q21N81BD
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 cell membrane


J Med Chem 52: 5164-75 (2010)


Article DOI: 10.1021/jm900473p
BindingDB Entry DOI: 10.7270/Q2MC90ZZ
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 frome human NK1 receptor


J Med Chem 53: 5491-501 (2010)


Article DOI: 10.1021/jm100157m
BindingDB Entry DOI: 10.7270/Q21N81BD
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 cell membrane


J Med Chem 52: 5164-75 (2010)


Article DOI: 10.1021/jm900473p
BindingDB Entry DOI: 10.7270/Q2MC90ZZ
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM21015
PNG
((2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
Show InChI InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1
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0.850n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


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


J Med Chem 53: 5491-501 (2010)


Article DOI: 10.1021/jm100157m
BindingDB Entry DOI: 10.7270/Q21N81BD
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
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
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50295069
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)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)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C60H72F6N10O9/c1-5-6-16-46(73-56(83)48(28-36-13-8-7-9-14-36)72-51(78)33-70-52(79)35(4)71-53(80)44(67)27-37-19-21-42(77)22-20-37)58(85)76-23-12-18-50(76)57(84)75-47(24-34(2)3)55(82)74-49(29-39-32-68-45-17-11-10-15-43(39)45)54(81)69-31-38-25-40(59(61,62)63)30-41(26-38)60(64,65)66/h7-11,13-15,17,19-22,25-26,30,32,34-35,44,46-50,68,77H,5-6,12,16,18,23-24,27-29,31,33,67H2,1-4H3,(H,69,81)(H,70,79)(H,71,80)(H,72,78)(H,73,83)(H,74,82)(H,75,84)/t35-,44+,46+,47+,48+,49+,50+/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]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cell membrane


J Med Chem 52: 5164-75 (2010)


Article DOI: 10.1021/jm900473p
BindingDB Entry DOI: 10.7270/Q2MC90ZZ
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))
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 cell membrane


J Med Chem 52: 5164-75 (2010)


Article DOI: 10.1021/jm900473p
BindingDB Entry DOI: 10.7270/Q2MC90ZZ
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]DPDPE from rat mu opioid receptor


J Med Chem 53: 5491-501 (2010)


Article DOI: 10.1021/jm100157m
BindingDB Entry DOI: 10.7270/Q21N81BD
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50295070
PNG
((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-15-(4-hyd...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)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)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C63H76F6N10O15/c1-32(2)20-44(57(89)76-46(25-37-28-71-43-13-8-7-12-41(37)43)56(88)72-27-36-21-38(62(64,65)66)26-39(22-36)63(67,68)69)77-59(91)48-14-9-19-79(48)60(92)47(31-93-61-53(85)52(84)51(83)49(30-80)94-61)78-58(90)45(24-34-10-5-4-6-11-34)75-50(82)29-73-54(86)33(3)74-55(87)42(70)23-35-15-17-40(81)18-16-35/h4-8,10-13,15-18,21-22,26,28,32-33,42,44-49,51-53,61,71,80-81,83-85H,9,14,19-20,23-25,27,29-31,70H2,1-3H3,(H,72,88)(H,73,86)(H,74,87)(H,75,82)(H,76,89)(H,77,91)(H,78,90)/t33-,42+,44+,45+,46+,47+,48+,49-,51-,52+,53-,61-/m1/s1
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1.5n/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 cell membrane


J Med Chem 52: 5164-75 (2010)


Article DOI: 10.1021/jm900473p
BindingDB Entry DOI: 10.7270/Q2MC90ZZ
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50001683
PNG
(13-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-7...)
Show SMILES CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H]1C(O)=O
Show InChI InChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t20-,21+,23-,24-/m0/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]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cell membrane


J Med Chem 52: 5164-75 (2010)


Article DOI: 10.1021/jm900473p
BindingDB Entry DOI: 10.7270/Q2MC90ZZ
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))
BDBM50295071
PNG
((S)-2-((S)-2-(2-((R)-2-((S)-2-amino-3-(4-hydroxyph...)
Show SMILES CCCC[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](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=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/C64H80F6N10O15/c1-5-6-15-45(77-60(92)47(25-35-12-8-7-9-13-35)76-51(83)30-74-55(87)34(4)75-56(88)43(71)24-36-17-19-41(82)20-18-36)58(90)80-49(32-94-62-54(86)53(85)52(84)50(31-81)95-62)61(93)78-46(21-33(2)3)59(91)79-48(26-38-29-72-44-16-11-10-14-42(38)44)57(89)73-28-37-22-39(63(65,66)67)27-40(23-37)64(68,69)70/h7-14,16-20,22-23,27,29,33-34,43,45-50,52-54,62,72,81-82,84-86H,5-6,15,21,24-26,28,30-32,71H2,1-4H3,(H,73,89)(H,74,87)(H,75,88)(H,76,83)(H,77,92)(H,78,93)(H,79,91)(H,80,90)/t34-,43+,45+,46+,47+,48+,49+,50-,52-,53+,54-,62-/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]substance P from human NK1 receptor expressed in CHO cell membrane


J Med Chem 52: 5164-75 (2010)


Article DOI: 10.1021/jm900473p
BindingDB Entry DOI: 10.7270/Q2MC90ZZ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50323866
PNG
((S)-1-((3R,8R,14S,17S,22aS)-8-((S)-2-amino-3-(4-hy...)
Show SMILES CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@H](NC(=O)[C@@H]2CCCN2C1=O)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/C72H90F6N12O11S2/c1-8-9-20-51-67(100)89-28-15-23-56(89)65(98)88-59(70(6,7)103-102-69(4,5)58(87-60(93)49(79)33-42-24-26-47(91)27-25-42)66(99)82-39-57(92)83-53(63(96)84-51)34-41-17-11-10-12-18-41)68(101)90-29-16-22-55(90)64(97)86-52(30-40(2)3)62(95)85-54(35-44-38-80-50-21-14-13-19-48(44)50)61(94)81-37-43-31-45(71(73,74)75)36-46(32-43)72(76,77)78/h10-14,17-19,21,24-27,31-32,36,38,40,49,51-56,58-59,80,91H,8-9,15-16,20,22-23,28-30,33-35,37,39,79H2,1-7H3,(H,81,94)(H,82,99)(H,83,92)(H,84,96)(H,85,95)(H,86,97)(H,87,93)(H,88,98)/t49-,51-,52-,53-,54-,55-,56-,58+,59+/m0/s1
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1.90n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P frome human NK1 receptor


J Med Chem 53: 5491-501 (2010)


Article DOI: 10.1021/jm100157m
BindingDB Entry DOI: 10.7270/Q21N81BD
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
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


J Med Chem 53: 5491-501 (2010)


Article DOI: 10.1021/jm100157m
BindingDB Entry DOI: 10.7270/Q21N81BD
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 cell membrane


J Med Chem 52: 5164-75 (2010)


Article DOI: 10.1021/jm900473p
BindingDB Entry DOI: 10.7270/Q2MC90ZZ
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50122060
PNG
(CHEMBL3617469)
Show SMILES CCC(=O)N(C1CCN(Cc2ccc3[C@@H](CCCc3c2)NC(=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/C48H59N7O6/c1-3-45(58)55(37-14-8-5-9-15-37)38-23-25-54(26-24-38)31-35-19-22-40-36(27-35)13-10-16-42(40)53-48(61)43(29-33-11-6-4-7-12-33)52-44(57)30-50-46(59)32(2)51-47(60)41(49)28-34-17-20-39(56)21-18-34/h4-9,11-12,14-15,17-22,27,32,38,41-43,56H,3,10,13,16,23-26,28-31,49H2,1-2H3,(H,50,59)(H,51,60)(H,52,57)(H,53,61)/t32-,41+,42-,43+/s2
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3n/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
Neurokinin 1 receptor


(Rattus norvegicus (rat))
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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3.60n/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
Neurokinin 1 receptor


(Rattus norvegicus (rat))
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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4.20n/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
TACR2


(mouse)
BDBM50323868
PNG
((S)-1-((4R,7S,13R)-13-((S)-2-amino-3-(4-hydroxyphe...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(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/C61H72F6N10O9S2/c1-33(2)23-44(53(82)73-46(28-37-31-69-43-16-11-10-15-41(37)43)52(81)70-30-36-24-38(60(62,63)64)29-39(25-36)61(65,66)67)74-55(84)47-17-12-22-77(47)57(86)50-59(5,6)88-87-58(3,4)49(75-51(80)42(68)26-35-18-20-40(78)21-19-35)56(85)71-32-48(79)72-45(54(83)76-50)27-34-13-8-7-9-14-34/h7-11,13-16,18-21,24-25,29,31,33,42,44-47,49-50,69,78H,12,17,22-23,26-28,30,32,68H2,1-6H3,(H,70,81)(H,71,85)(H,72,79)(H,73,82)(H,74,84)(H,75,80)(H,76,83)/t42-,44-,45-,46-,47-,49+,50+/m0/s1
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4.5n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P frome rat NK2 receptor


J Med Chem 53: 5491-501 (2010)


Article DOI: 10.1021/jm100157m
BindingDB Entry DOI: 10.7270/Q21N81BD
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50008984
PNG
(4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...)
Show SMILES CCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3
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5.90n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAMGO from Swiss Webster mouse neural membranes mu opioid receptor after 60 mins by liquid scintillation spectrometric analysis


Bioorg Med Chem 23: 6185-94 (2015)


BindingDB Entry DOI: 10.7270/Q2S46TSN
More data for this
Ligand-Target Pair
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