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Compile Data Set for Download or QSAR

Found 4800 hits with Last Name = 'hruby' and Initial = 'vj'   
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
Melanocortin receptor 3


(Homo sapiens (Human))
BDBM50114077
PNG
(6-(3-Guanidino-propyl)-12-(3H-imidazol-4-ylmethyl)...)
Show SMILES C[C@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O
Show InChI InChI=1S/C36H51N13O7/c1-20-32(53)48-26(10-6-14-42-36(38)39)33(54)49-27(15-21-17-43-24-8-3-2-7-23(21)24)35(56)47-25(31(37)52)9-4-5-13-41-29(50)11-12-30(51)46-28(34(55)45-20)16-22-18-40-19-44-22/h2-3,7-8,17-20,25-28,43H,4-6,9-16H2,1H3,(H2,37,52)(H,40,44)(H,41,50)(H,45,55)(H,46,51)(H,47,56)(H,48,53)(H,49,54)(H4,38,39,42)/t20-,25-,26+,27-,28+/m1/s1
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0n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human Melanocortin-3 receptor (hMC3R) expressed in HEK293 cells


J Med Chem 45: 2644-50 (2002)


Article DOI: 10.1021/jm020021z
BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50114083
PNG
(9-Benzyl-12-(3H-imidazol-4-ylmethyl)-3-(1H-indol-3...)
Show SMILES C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O
Show InChI InChI=1S/C39H48N10O7/c1-23-36(53)48-31(18-25-20-43-28-12-6-5-11-27(25)28)38(55)47-29(35(40)52)13-7-8-16-42-33(50)14-15-34(51)46-32(19-26-21-41-22-44-26)39(56)49-30(37(54)45-23)17-24-9-3-2-4-10-24/h2-6,9-12,20-23,29-32,43H,7-8,13-19H2,1H3,(H2,40,52)(H,41,44)(H,42,50)(H,45,54)(H,46,51)(H,47,55)(H,48,53)(H,49,56)/t23-,29+,30+,31+,32-/m0/s1
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0n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human melanocortin 5 receptor (hMC5R) expressed in HEK293 cells


J Med Chem 45: 2644-50 (2002)


Article DOI: 10.1021/jm020021z
BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50114088
PNG
(9-Benzyl-6-(3-guanidino-propyl)-3-(1H-indol-3-ylme...)
Show SMILES C[C@@H]1NC(=O)CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC1=O)C(N)=O
Show InChI InChI=1S/C39H53N11O7/c1-23-35(54)49-30(20-24-10-3-2-4-11-24)37(56)48-29(15-9-19-44-39(41)42)36(55)50-31(21-25-22-45-27-13-6-5-12-26(25)27)38(57)47-28(34(40)53)14-7-8-18-43-32(51)16-17-33(52)46-23/h2-6,10-13,22-23,28-31,45H,7-9,14-21H2,1H3,(H2,40,53)(H,43,51)(H,46,52)(H,47,57)(H,48,56)(H,49,54)(H,50,55)(H4,41,42,44)/t23-,28+,29-,30+,31+/m0/s1
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0n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human melanocortin 5 receptor (hMC5R) expressed in HEK293 cells


J Med Chem 45: 2644-50 (2002)


Article DOI: 10.1021/jm020021z
BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50114077
PNG
(6-(3-Guanidino-propyl)-12-(3H-imidazol-4-ylmethyl)...)
Show SMILES C[C@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O
Show InChI InChI=1S/C36H51N13O7/c1-20-32(53)48-26(10-6-14-42-36(38)39)33(54)49-27(15-21-17-43-24-8-3-2-7-23(21)24)35(56)47-25(31(37)52)9-4-5-13-41-29(50)11-12-30(51)46-28(34(55)45-20)16-22-18-40-19-44-22/h2-3,7-8,17-20,25-28,43H,4-6,9-16H2,1H3,(H2,37,52)(H,40,44)(H,41,50)(H,45,55)(H,46,51)(H,47,56)(H,48,53)(H,49,54)(H4,38,39,42)/t20-,25-,26+,27-,28+/m1/s1
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0n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human melanocortin 5 receptor (hMC5R) expressed in HEK293 cells


J Med Chem 45: 2644-50 (2002)


Article DOI: 10.1021/jm020021z
BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50114083
PNG
(9-Benzyl-12-(3H-imidazol-4-ylmethyl)-3-(1H-indol-3...)
Show SMILES C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O
Show InChI InChI=1S/C39H48N10O7/c1-23-36(53)48-31(18-25-20-43-28-12-6-5-11-27(25)28)38(55)47-29(35(40)52)13-7-8-16-42-33(50)14-15-34(51)46-32(19-26-21-41-22-44-26)39(56)49-30(37(54)45-23)17-24-9-3-2-4-10-24/h2-6,9-12,20-23,29-32,43H,7-8,13-19H2,1H3,(H2,40,52)(H,41,44)(H,42,50)(H,45,54)(H,46,51)(H,47,55)(H,48,53)(H,49,56)/t23-,29+,30+,31+,32-/m0/s1
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0n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human Melanocortin-4 receptor (hMC4R)


J Med Chem 45: 2644-50 (2002)


Article DOI: 10.1021/jm020021z
BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50114085
PNG
((O)C-(C6H4)-C(O)-c[His-D-Phe-Arg-Trp-Lys]-NH2) (MK...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)c2ccccc2C(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O
Show InChI InChI=1S/C46H55N13O7/c47-39(60)34-17-8-9-19-51-40(61)31-14-4-5-15-32(31)41(62)57-38(23-29-25-50-26-54-29)45(66)58-36(21-27-11-2-1-3-12-27)43(64)56-35(18-10-20-52-46(48)49)42(63)59-37(44(65)55-34)22-28-24-53-33-16-7-6-13-30(28)33/h1-7,11-16,24-26,34-38,53H,8-10,17-23H2,(H2,47,60)(H,50,54)(H,51,61)(H,55,65)(H,56,64)(H,57,62)(H,58,66)(H,59,63)(H4,48,49,52)/t34-,35+,36-,37-,38+/m1/s1
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0n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human melanocortin 5 receptor (hMC5R) expressed in HEK293 cells


J Med Chem 45: 2644-50 (2002)


Article DOI: 10.1021/jm020021z
BindingDB Entry DOI: 10.7270/Q2RB75B3
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50114077
PNG
(6-(3-Guanidino-propyl)-12-(3H-imidazol-4-ylmethyl)...)
Show SMILES C[C@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O
Show InChI InChI=1S/C36H51N13O7/c1-20-32(53)48-26(10-6-14-42-36(38)39)33(54)49-27(15-21-17-43-24-8-3-2-7-23(21)24)35(56)47-25(31(37)52)9-4-5-13-41-29(50)11-12-30(51)46-28(34(55)45-20)16-22-18-40-19-44-22/h2-3,7-8,17-20,25-28,43H,4-6,9-16H2,1H3,(H2,37,52)(H,40,44)(H,41,50)(H,45,55)(H,46,51)(H,47,56)(H,48,53)(H,49,54)(H4,38,39,42)/t20-,25-,26+,27-,28+/m1/s1
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0n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity for human Melanocortin-4 receptor (hMC4R)


J Med Chem 45: 2644-50 (2002)


Article DOI: 10.1021/jm020021z
BindingDB Entry DOI: 10.7270/Q2RB75B3
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
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
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
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
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
Neurokinin 1 receptor


(Homo sapiens (Human))
BDBM50498575
PNG
(CHEMBL3608939)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C45H44F7N7O8/c1-24(57-41(64)34(53)16-25-8-12-32(60)13-9-25)40(63)55-21-38(61)58-36(17-26-6-10-31(46)11-7-26)42(65)56-22-39(62)59-37(18-28-20-54-35-5-3-2-4-33(28)35)43(66)67-23-27-14-29(44(47,48)49)19-30(15-27)45(50,51)52/h2-15,19-20,24,34,36-37,54,60H,16-18,21-23,53H2,1H3,(H,55,63)(H,56,65)(H,57,64)(H,58,61)(H,59,62)/t24-,34+,36+,37+/m1/s1
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0.00400n/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 transfected in CHO cells


Bioorg Med Chem Lett 25: 3716-20 (2015)


BindingDB Entry DOI: 10.7270/Q2R78J7N
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (Human))
BDBM50498577
PNG
(CHEMBL3609619)
Show SMILES C[C@@H](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/C32H30F6N4O5/c1-17(41-29(45)25(39)12-18-6-8-23(43)9-7-18)28(44)42-27(13-20-15-40-26-5-3-2-4-24(20)26)30(46)47-16-19-10-21(31(33,34)35)14-22(11-19)32(36,37)38/h2-11,14-15,17,25,27,40,43H,12-13,16,39H2,1H3,(H,41,45)(H,42,44)/t17-,25+,27+/m1/s1
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0.00400n/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 transfected in CHO cells


Bioorg Med Chem Lett 25: 3716-20 (2015)


BindingDB Entry DOI: 10.7270/Q2R78J7N
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
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
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
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
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 from human NK1 receptor expressed in CHO cell membrane by liquid scintillation counting


J Med Chem 51: 6334-47 (2008)


Article DOI: 10.1021/jm800389v
BindingDB Entry DOI: 10.7270/Q26T0MF1
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
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))
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
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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0.00700n/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 membranes


Bioorg Med Chem 17: 7337-43 (2009)


Article DOI: 10.1016/j.bmc.2009.08.035
BindingDB Entry DOI: 10.7270/Q2CJ8DK5
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
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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0.00700n/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 membranes


Bioorg Med Chem 17: 7337-43 (2009)


Article DOI: 10.1016/j.bmc.2009.08.035
BindingDB Entry DOI: 10.7270/Q2CJ8DK5
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
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
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
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
Neurokinin 1 receptor


(Homo sapiens (Human))
BDBM50498573
PNG
(CHEMBL3609620)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)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/C34H34F6N4O5/c1-17-8-24(45)9-18(2)26(17)14-27(41)31(47)43-19(3)30(46)44-29(12-21-15-42-28-7-5-4-6-25(21)28)32(48)49-16-20-10-22(33(35,36)37)13-23(11-20)34(38,39)40/h4-11,13,15,19,27,29,42,45H,12,14,16,41H2,1-3H3,(H,43,47)(H,44,46)/t19-,27+,29+/m1/s1
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0.0160n/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 transfected in CHO cells


Bioorg Med Chem Lett 25: 3716-20 (2015)


BindingDB Entry DOI: 10.7270/Q2R78J7N
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (Human))
BDBM50498569
PNG
(CHEMBL3609617)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C34H33F6N5O6/c1-18(44-31(49)26(41)12-19-6-8-24(46)9-7-19)30(48)43-16-29(47)45-28(13-21-15-42-27-5-3-2-4-25(21)27)32(50)51-17-20-10-22(33(35,36)37)14-23(11-20)34(38,39)40/h2-11,14-15,18,26,28,42,46H,12-13,16-17,41H2,1H3,(H,43,48)(H,44,49)(H,45,47)/t18-,26+,28+/m1/s1
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0.0300n/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 transfected in CHO cells


Bioorg Med Chem Lett 25: 3716-20 (2015)


BindingDB Entry DOI: 10.7270/Q2R78J7N
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
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
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50498575
PNG
(CHEMBL3608939)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C45H44F7N7O8/c1-24(57-41(64)34(53)16-25-8-12-32(60)13-9-25)40(63)55-21-38(61)58-36(17-26-6-10-31(46)11-7-26)42(65)56-22-39(62)59-37(18-28-20-54-35-5-3-2-4-33(28)35)43(66)67-23-27-14-29(44(47,48)49)19-30(15-27)45(50,51)52/h2-15,19-20,24,34,36-37,54,60H,16-18,21-23,53H2,1H3,(H,55,63)(H,56,65)(H,57,64)(H,58,61)(H,59,62)/t24-,34+,36+,37+/m1/s1
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0.0420n/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 transfected in CHO cells


Bioorg Med Chem Lett 25: 3716-20 (2015)


BindingDB Entry DOI: 10.7270/Q2R78J7N
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 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))
BDBM50498575
PNG
(CHEMBL3608939)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C45H44F7N7O8/c1-24(57-41(64)34(53)16-25-8-12-32(60)13-9-25)40(63)55-21-38(61)58-36(17-26-6-10-31(46)11-7-26)42(65)56-22-39(62)59-37(18-28-20-54-35-5-3-2-4-33(28)35)43(66)67-23-27-14-29(44(47,48)49)19-30(15-27)45(50,51)52/h2-15,19-20,24,34,36-37,54,60H,16-18,21-23,53H2,1H3,(H,55,63)(H,56,65)(H,57,64)(H,58,61)(H,59,62)/t24-,34+,36+,37+/m1/s1
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0.0500n/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 cells


Bioorg Med Chem Lett 25: 3716-20 (2015)


BindingDB Entry DOI: 10.7270/Q2R78J7N
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (Human))
BDBM50498576
PNG
(CHEMBL3608937)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C46H47F6N7O8/c1-26(57-42(64)35(53)19-28-11-13-33(60)14-12-28)41(63)56-24-40(62)58-37(20-27-7-3-2-4-8-27)43(65)54-16-15-39(61)59-38(21-30-23-55-36-10-6-5-9-34(30)36)44(66)67-25-29-17-31(45(47,48)49)22-32(18-29)46(50,51)52/h2-14,17-18,22-23,26,35,37-38,55,60H,15-16,19-21,24-25,53H2,1H3,(H,54,65)(H,56,63)(H,57,64)(H,58,62)(H,59,61)/t26-,35+,37+,38+/m1/s1
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0.0500n/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 transfected in CHO cells


Bioorg Med Chem Lett 25: 3716-20 (2015)


BindingDB Entry DOI: 10.7270/Q2R78J7N
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
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
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
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
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
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))
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
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
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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0.0840n/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 by liquid scintillation counting


J Med Chem 51: 6334-47 (2008)


Article DOI: 10.1021/jm800389v
BindingDB Entry DOI: 10.7270/Q26T0MF1
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
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
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50491858
PNG
(CHEMBL2387338)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C49H62N8O7/c1-34(2)28-42(48(63)53-33-46(61)57(38-16-10-5-11-17-38)39-23-26-56(27-24-39)25-22-35-12-6-3-7-13-35)55-49(64)43(30-36-14-8-4-9-15-36)54-45(60)32-51-44(59)31-52-47(62)41(50)29-37-18-20-40(58)21-19-37/h3-21,34,39,41-43,58H,22-33,50H2,1-2H3,(H,51,59)(H,52,62)(H,53,63)(H,54,60)(H,55,64)/t41-,42-,43-/m0/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]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cell membranes


Bioorg Med Chem Lett 23: 3434-7 (2013)


BindingDB Entry DOI: 10.7270/Q2T72MCM
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
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
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
Show InChI InChI=1S/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+/m1/s1
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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)


Article DOI: 10.1016/j.bmcl.2015.07.064
BindingDB Entry DOI: 10.7270/Q2N29ZR2
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50304490
PNG
(CHEMBL611926 | H-Tyr-c[D-Cys-Gly-Phe-Nle-Pro-Cys]-...)
Show SMILES CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CSSC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C57H64F6N10O9S2/c1-2-3-13-42-55(82)73-20-9-15-47(73)54(81)72-46(53(80)70-44(25-35-28-65-41-14-8-7-12-39(35)41)50(77)66-27-34-21-36(56(58,59)60)26-37(22-34)57(61,62)63)31-84-83-30-45(71-49(76)40(64)23-33-16-18-38(74)19-17-33)51(78)67-29-48(75)68-43(52(79)69-42)24-32-10-5-4-6-11-32/h4-8,10-12,14,16-19,21-22,26,28,40,42-47,65,74H,2-3,9,13,15,20,23-25,27,29-31,64H2,1H3,(H,66,77)(H,67,78)(H,68,75)(H,69,79)(H,70,80)(H,71,76)(H,72,81)/t40-,42-,43-,44-,45+,46-,47-/m0/s1
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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]substance P from human NK1 receptor expressed in CHO cell membranes


Bioorg Med Chem 17: 7337-43 (2009)


Article DOI: 10.1016/j.bmc.2009.08.035
BindingDB Entry DOI: 10.7270/Q2CJ8DK5
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50027084
PNG
(MELATONAN | Melatonan)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O
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0.112n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC1R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proxi...


J Med Chem 61: 3674-3684 (2018)


BindingDB Entry DOI: 10.7270/Q2736TCZ
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
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))
BDBM50001157
PNG
(CHEMBL538700)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C39H43N5O5/c1-24-17-30(45)18-25(2)31(24)22-32(40)39(49)44-23-29-16-10-9-15-28(29)21-35(44)38(48)43-34(20-27-13-7-4-8-14-27)37(47)42-33(36(41)46)19-26-11-5-3-6-12-26/h3-18,32-35,45H,19-23,40H2,1-2H3,(H2,41,46)(H,42,47)(H,43,48)/t32-,33-,34-,35-/m0/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]DPDPE from human delta opioid receptor expressed in human/mouse HN9.10 cell membranes after 3 hrs by liquid scintillation countin...


ACS Med Chem Lett 4: 656-659 (2013)


BindingDB Entry DOI: 10.7270/Q2CN76VX
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (Human))
BDBM50498572
PNG
(CHEMBL3609616)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)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/C43H42F6N6O7/c1-24(53-39(59)33(50)17-26-11-13-31(56)14-12-26)38(58)52-22-37(57)54-35(18-25-7-3-2-4-8-25)40(60)55-36(19-28-21-51-34-10-6-5-9-32(28)34)41(61)62-23-27-15-29(42(44,45)46)20-30(16-27)43(47,48)49/h2-16,20-21,24,33,35-36,51,56H,17-19,22-23,50H2,1H3,(H,52,58)(H,53,59)(H,54,57)(H,55,60)/t24-,33+,35+,36+/m1/s1
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PubMed
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 transfected in CHO cells


Bioorg Med Chem Lett 25: 3716-20 (2015)


BindingDB Entry DOI: 10.7270/Q2R78J7N
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50321606
PNG
((3S,6S,9S,12S,15R,18S,21S,27R,30S)-18-((1H-imidazo...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C80H98N18O14/c1-5-6-25-60(73(106)98-67(40-69(101)102)79(112)94-62(70(82)103)34-48-18-9-7-10-19-48)92-77(110)65(37-53-41-87-59-26-16-15-24-56(53)59)96-74(107)61(27-17-30-86-80(83)84)93-76(109)64(36-50-28-29-51-22-13-14-23-52(51)33-50)95-78(111)66(38-54-42-85-44-89-54)97-75(108)63(35-49-20-11-8-12-21-49)91-68(100)43-88-71(104)47(4)90-72(105)58(81)39-57-45(2)31-55(99)32-46(57)3/h7-16,18-24,26,28-29,31-33,41-42,44,47,58,60-67,87,99H,5-6,17,25,27,30,34-40,43,81H2,1-4H3,(H2,82,103)(H,85,89)(H,88,104)(H,90,105)(H,91,100)(H,92,110)(H,93,109)(H,94,112)(H,95,111)(H,96,107)(H,97,108)(H,98,106)(H,101,102)(H4,83,84,86)/t47-,58+,60+,61+,62+,63+,64-,65+,66+,67+/m1/s1
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PubMed
0.130n/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


Bioorg Med Chem Lett 20: 4080-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.078
BindingDB Entry DOI: 10.7270/Q2D79CCN
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50321606
PNG
((3S,6S,9S,12S,15R,18S,21S,27R,30S)-18-((1H-imidazo...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C80H98N18O14/c1-5-6-25-60(73(106)98-67(40-69(101)102)79(112)94-62(70(82)103)34-48-18-9-7-10-19-48)92-77(110)65(37-53-41-87-59-26-16-15-24-56(53)59)96-74(107)61(27-17-30-86-80(83)84)93-76(109)64(36-50-28-29-51-22-13-14-23-52(51)33-50)95-78(111)66(38-54-42-85-44-89-54)97-75(108)63(35-49-20-11-8-12-21-49)91-68(100)43-88-71(104)47(4)90-72(105)58(81)39-57-45(2)31-55(99)32-46(57)3/h7-16,18-24,26,28-29,31-33,41-42,44,47,58,60-67,87,99H,5-6,17,25,27,30,34-40,43,81H2,1-4H3,(H2,82,103)(H,85,89)(H,88,104)(H,90,105)(H,91,100)(H,92,110)(H,93,109)(H,94,112)(H,95,111)(H,96,107)(H,97,108)(H,98,106)(H,101,102)(H4,83,84,86)/t47-,58+,60+,61+,62+,63+,64-,65+,66+,67+/m1/s1
PDB

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Article
PubMed
0.130n/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


Bioorg Med Chem Lett 20: 4080-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.078
BindingDB Entry DOI: 10.7270/Q2D79CCN
More data for this
Ligand-Target Pair
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