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PubMed code 11052787

Compile data set for download or QSAR
Found 24 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Substance-P receptor


(Homo sapiens (Human))
BDBM50001450
PNG
((SP)Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Gly-Leu-Met-NH...)
Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Tested for binding affinity against H197A mutant NK1 receptor using [125]SP radioligand in COS cells.


J Med Chem 43: 3827-31 (2000)


BindingDB Entry DOI: 10.7270/Q2WS8TXP
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50001450
PNG
((SP)Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Gly-Leu-Met-NH...)
Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Tested for binding affinity against H265A mutant NK1 receptor using [125]SP radioligand in COS cells.


J Med Chem 43: 3827-31 (2000)


BindingDB Entry DOI: 10.7270/Q2WS8TXP
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50001450
PNG
((SP)Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Gly-Leu-Met-NH...)
Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Tested for binding affinity against human wild type NK1 receptor expressed in CHO cells, using [125]SP as radioligand.


J Med Chem 43: 3827-31 (2000)


BindingDB Entry DOI: 10.7270/Q2WS8TXP
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50001450
PNG
((SP)Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Gly-Leu-Met-NH...)
Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Tested for binding affinity against Q165A mutant NK1 receptor expressed in CHO cells, using [125]SP as radioligand


J Med Chem 43: 3827-31 (2000)


BindingDB Entry DOI: 10.7270/Q2WS8TXP
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50409025
PNG
(CHEMBL2112246)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@@H](NC(=O)[C@H](CO)NC1=O)C(O)=O)NC(=O)[C@H](C)NC(=O)CN)[C@@H](C)O
Show InChI InChI=1S/C79H100FN17O19S2/c1-42(85-64(102)37-82)67(103)94-61-40-117-118-41-62(79(115)116)95-75(111)60(39-98)93-78(114)66(44(3)100)97-74(110)57(33-47-21-11-6-12-22-47)92-77(113)65(43(2)99)96-73(109)56(34-48-26-28-50(80)29-27-48)89-71(107)58(35-49-38-84-52-24-14-13-23-51(49)52)90-70(106)55(32-46-19-9-5-10-20-46)87-69(105)54(31-45-17-7-4-8-18-45)88-72(108)59(36-63(83)101)91-68(104)53(86-76(61)112)25-15-16-30-81/h4-14,17-24,26-29,38,42-44,53-62,65-66,84,98-100H,15-16,25,30-37,39-41,81-82H2,1-3H3,(H2,83,101)(H,85,102)(H,86,112)(H,87,105)(H,88,108)(H,89,107)(H,90,106)(H,91,104)(H,92,113)(H,93,114)(H,94,103)(H,95,111)(H,96,109)(H,97,110)(H,115,116)/t42-,43+,44+,53-,54-,55-,56-,57-,58+,59-,60-,61-,62+,65-,66-/m0/s1
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n/an/a 27n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Tested for binding affinity against Tachykinin receptor 2 expressed in CHO cells, using [125]SP as radioligand.


J Med Chem 43: 3827-31 (2000)


BindingDB Entry DOI: 10.7270/Q2WS8TXP
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50369642
PNG
(CHEMBL1790897)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(F)cc2)C2c3[nH]c4ccccc4c3C[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]3CCCC3C(=O)[C@H](Cc3ccccc3)NC1=O)C2=O
Show InChI InChI=1S/C49H50FN5O7/c1-27(56)42-49(62)53-38(24-28-11-4-2-5-12-28)44(57)33-16-10-17-34(33)46(59)54-40(25-29-13-6-3-7-14-29)48(61)52-39-26-35-32-15-8-9-18-37(32)51-43(35)41(45(39)58)36(47(60)55-42)23-30-19-21-31(50)22-20-30/h2-9,11-15,18-22,27,33-34,36,38-42,51,56H,10,16-17,23-26H2,1H3,(H,52,61)(H,53,62)(H,54,59)(H,55,60)/t27-,33?,34-,36-,38+,39-,40+,41?,42+/m1/s1
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n/an/a 28n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Tested for binding affinity against Tachykinin receptor 1


J Med Chem 43: 3827-31 (2000)


BindingDB Entry DOI: 10.7270/Q2WS8TXP
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50369645
PNG
(CHEMBL1790894)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@@H](NC(=O)[C@H](CO)NC1=O)C(O)=O)NC(=O)C(C)NC(=O)CN)[C@@H](C)O
Show InChI InChI=1S/C79H100FN17O19S2/c1-42(85-64(102)37-82)67(103)94-61-40-117-118-41-62(79(115)116)95-75(111)60(39-98)93-78(114)66(44(3)100)97-74(110)57(33-47-21-11-6-12-22-47)92-77(113)65(43(2)99)96-73(109)56(34-48-26-28-50(80)29-27-48)89-71(107)58(35-49-38-84-52-24-14-13-23-51(49)52)90-70(106)55(32-46-19-9-5-10-20-46)87-69(105)54(31-45-17-7-4-8-18-45)88-72(108)59(36-63(83)101)91-68(104)53(86-76(61)112)25-15-16-30-81/h4-14,17-24,26-29,38,42-44,53-62,65-66,84,98-100H,15-16,25,30-37,39-41,81-82H2,1-3H3,(H2,83,101)(H,85,102)(H,86,112)(H,87,105)(H,88,108)(H,89,107)(H,90,106)(H,91,104)(H,92,113)(H,93,114)(H,94,103)(H,95,111)(H,96,109)(H,97,110)(H,115,116)/t42?,43-,44-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62-,65+,66+/m1/s1
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n/an/a 44n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Tested for binding affinity against Tachykinin receptor 1 expressed in CHO cells, using [125]SP as radioligand.


J Med Chem 43: 3827-31 (2000)


BindingDB Entry DOI: 10.7270/Q2WS8TXP
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50409026
PNG
(CHEMBL2112245)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@@H](NC(=O)[C@H](CO)NC1=O)C(O)=O)[C@@H](C)O
Show InChI InChI=1S/C74H92FN15O17S2/c1-40(92)61-72(104)86-55(32-44-20-10-5-11-21-44)70(102)90-62(41(2)93)73(105)87-58(37-91)71(103)88-59(74(106)107)39-109-108-38-49(77)63(95)80-51(24-14-15-29-76)64(96)85-57(35-60(78)94)68(100)82-52(30-42-16-6-3-7-17-42)65(97)81-53(31-43-18-8-4-9-19-43)66(98)84-56(34-46-36-79-50-23-13-12-22-48(46)50)67(99)83-54(69(101)89-61)33-45-25-27-47(75)28-26-45/h3-13,16-23,25-28,36,40-41,49,51-59,61-62,79,91-93H,14-15,24,29-35,37-39,76-77H2,1-2H3,(H2,78,94)(H,80,95)(H,81,97)(H,82,100)(H,83,99)(H,84,98)(H,85,96)(H,86,104)(H,87,105)(H,88,103)(H,89,101)(H,90,102)(H,106,107)/t40-,41-,49+,51+,52+,53+,54+,55+,56-,57+,58+,59-,61+,62+/m1/s1
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n/an/a 46n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Tested for binding affinity against Tachykinin receptor 2 expressed in CHO cells, using [125]SP as radioligand.


J Med Chem 43: 3827-31 (2000)


BindingDB Entry DOI: 10.7270/Q2WS8TXP
More data for this
Ligand-Target Pair
Somatostatin receptor type 4


(Homo sapiens (Human))
BDBM50369646
PNG
(CHEMBL1790896)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)C2c3[nH]c4ccccc4c3C[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]3CCCC3C(=O)[C@H](Cc3ccccc3)NC1=O)C2=O
Show InChI InChI=1S/C46H54N6O7/c1-26(53)39-46(59)50-35(23-27-13-4-2-5-14-27)41(54)30-19-12-20-31(30)43(56)51-37(24-28-15-6-3-7-16-28)45(58)49-36-25-33-29-17-8-9-21-34(29)48-40(33)38(42(36)55)32(44(57)52-39)18-10-11-22-47/h2-9,13-17,21,26,30-32,35-39,48,53H,10-12,18-20,22-25,47H2,1H3,(H,49,58)(H,50,59)(H,51,56)(H,52,57)/t26-,30?,31-,32-,35+,36-,37+,38?,39+/m1/s1
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n/an/a 100n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Tested for binding affinity against human somatostatin receptor subtype 4 (hSSTR4)


J Med Chem 43: 3827-31 (2000)


BindingDB Entry DOI: 10.7270/Q2WS8TXP
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50051567
PNG
(5-{(2R,3R,4S,5R,6R)-3,4,5-Tris-benzyloxy-6-[2-(1H-...)
Show SMILES NCCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
Show InChI InChI=1S/C42H50N2O6/c43-24-13-4-14-25-45-31-38-39(47-28-32-15-5-1-6-16-32)40(48-29-33-17-7-2-8-18-33)41(49-30-34-19-9-3-10-20-34)42(50-38)46-26-23-35-27-44-37-22-12-11-21-36(35)37/h1-3,5-12,15-22,27,38-42,44H,4,13-14,23-26,28-31,43H2/t38-,39-,40+,41-,42-/m1/s1
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n/an/a 120n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Tested for binding affinity against Tachykinin receptor 1


J Med Chem 43: 3827-31 (2000)


BindingDB Entry DOI: 10.7270/Q2WS8TXP
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50409025
PNG
(CHEMBL2112246)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@@H](NC(=O)[C@H](CO)NC1=O)C(O)=O)NC(=O)[C@H](C)NC(=O)CN)[C@@H](C)O
Show InChI InChI=1S/C79H100FN17O19S2/c1-42(85-64(102)37-82)67(103)94-61-40-117-118-41-62(79(115)116)95-75(111)60(39-98)93-78(114)66(44(3)100)97-74(110)57(33-47-21-11-6-12-22-47)92-77(113)65(43(2)99)96-73(109)56(34-48-26-28-50(80)29-27-48)89-71(107)58(35-49-38-84-52-24-14-13-23-51(49)52)90-70(106)55(32-46-19-9-5-10-20-46)87-69(105)54(31-45-17-7-4-8-18-45)88-72(108)59(36-63(83)101)91-68(104)53(86-76(61)112)25-15-16-30-81/h4-14,17-24,26-29,38,42-44,53-62,65-66,84,98-100H,15-16,25,30-37,39-41,81-82H2,1-3H3,(H2,83,101)(H,85,102)(H,86,112)(H,87,105)(H,88,108)(H,89,107)(H,90,106)(H,91,104)(H,92,113)(H,93,114)(H,94,103)(H,95,111)(H,96,109)(H,97,110)(H,115,116)/t42-,43+,44+,53-,54-,55-,56-,57-,58+,59-,60-,61-,62+,65-,66-/m0/s1
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n/an/a 220n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Tested for binding affinity against Tachykinin receptor 1 expressed in CHO cells, using [125]SP as radioligand.


J Med Chem 43: 3827-31 (2000)


BindingDB Entry DOI: 10.7270/Q2WS8TXP
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50409025
PNG
(CHEMBL2112246)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@@H](NC(=O)[C@H](CO)NC1=O)C(O)=O)NC(=O)[C@H](C)NC(=O)CN)[C@@H](C)O
Show InChI InChI=1S/C79H100FN17O19S2/c1-42(85-64(102)37-82)67(103)94-61-40-117-118-41-62(79(115)116)95-75(111)60(39-98)93-78(114)66(44(3)100)97-74(110)57(33-47-21-11-6-12-22-47)92-77(113)65(43(2)99)96-73(109)56(34-48-26-28-50(80)29-27-48)89-71(107)58(35-49-38-84-52-24-14-13-23-51(49)52)90-70(106)55(32-46-19-9-5-10-20-46)87-69(105)54(31-45-17-7-4-8-18-45)88-72(108)59(36-63(83)101)91-68(104)53(86-76(61)112)25-15-16-30-81/h4-14,17-24,26-29,38,42-44,53-62,65-66,84,98-100H,15-16,25,30-37,39-41,81-82H2,1-3H3,(H2,83,101)(H,85,102)(H,86,112)(H,87,105)(H,88,108)(H,89,107)(H,90,106)(H,91,104)(H,92,113)(H,93,114)(H,94,103)(H,95,111)(H,96,109)(H,97,110)(H,115,116)/t42-,43+,44+,53-,54-,55-,56-,57-,58+,59-,60-,61-,62+,65-,66-/m0/s1
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n/an/a 240n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Tested for binding affinity against human wild type NK1 receptor expressed in CHO cells, using [125]SP as radioligand.


J Med Chem 43: 3827-31 (2000)


BindingDB Entry DOI: 10.7270/Q2WS8TXP
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50409026
PNG
(CHEMBL2112245)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@@H](NC(=O)[C@H](CO)NC1=O)C(O)=O)[C@@H](C)O
Show InChI InChI=1S/C74H92FN15O17S2/c1-40(92)61-72(104)86-55(32-44-20-10-5-11-21-44)70(102)90-62(41(2)93)73(105)87-58(37-91)71(103)88-59(74(106)107)39-109-108-38-49(77)63(95)80-51(24-14-15-29-76)64(96)85-57(35-60(78)94)68(100)82-52(30-42-16-6-3-7-17-42)65(97)81-53(31-43-18-8-4-9-19-43)66(98)84-56(34-46-36-79-50-23-13-12-22-48(46)50)67(99)83-54(69(101)89-61)33-45-25-27-47(75)28-26-45/h3-13,16-23,25-28,36,40-41,49,51-59,61-62,79,91-93H,14-15,24,29-35,37-39,76-77H2,1-2H3,(H2,78,94)(H,80,95)(H,81,97)(H,82,100)(H,83,99)(H,84,98)(H,85,96)(H,86,104)(H,87,105)(H,88,103)(H,89,101)(H,90,102)(H,106,107)/t40-,41-,49+,51+,52+,53+,54+,55+,56-,57+,58+,59-,61+,62+/m1/s1
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n/an/a 250n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Tested for binding affinity against Tachykinin receptor 1 expressed in CHO cells, using [125]SP as radioligand.


J Med Chem 43: 3827-31 (2000)


BindingDB Entry DOI: 10.7270/Q2WS8TXP
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50409026
PNG
(CHEMBL2112245)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@@H](NC(=O)[C@H](CO)NC1=O)C(O)=O)[C@@H](C)O
Show InChI InChI=1S/C74H92FN15O17S2/c1-40(92)61-72(104)86-55(32-44-20-10-5-11-21-44)70(102)90-62(41(2)93)73(105)87-58(37-91)71(103)88-59(74(106)107)39-109-108-38-49(77)63(95)80-51(24-14-15-29-76)64(96)85-57(35-60(78)94)68(100)82-52(30-42-16-6-3-7-17-42)65(97)81-53(31-43-18-8-4-9-19-43)66(98)84-56(34-46-36-79-50-23-13-12-22-48(46)50)67(99)83-54(69(101)89-61)33-45-25-27-47(75)28-26-45/h3-13,16-23,25-28,36,40-41,49,51-59,61-62,79,91-93H,14-15,24,29-35,37-39,76-77H2,1-2H3,(H2,78,94)(H,80,95)(H,81,97)(H,82,100)(H,83,99)(H,84,98)(H,85,96)(H,86,104)(H,87,105)(H,88,103)(H,89,101)(H,90,102)(H,106,107)/t40-,41-,49+,51+,52+,53+,54+,55+,56-,57+,58+,59-,61+,62+/m1/s1
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n/an/a 260n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Tested for binding affinity against human wild type NK1 receptor expressed in CHO cells, using [125]SP as radioligand.


J Med Chem 43: 3827-31 (2000)


BindingDB Entry DOI: 10.7270/Q2WS8TXP
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50369645
PNG
(CHEMBL1790894)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@@H](NC(=O)[C@H](CO)NC1=O)C(O)=O)NC(=O)C(C)NC(=O)CN)[C@@H](C)O
Show InChI InChI=1S/C79H100FN17O19S2/c1-42(85-64(102)37-82)67(103)94-61-40-117-118-41-62(79(115)116)95-75(111)60(39-98)93-78(114)66(44(3)100)97-74(110)57(33-47-21-11-6-12-22-47)92-77(113)65(43(2)99)96-73(109)56(34-48-26-28-50(80)29-27-48)89-71(107)58(35-49-38-84-52-24-14-13-23-51(49)52)90-70(106)55(32-46-19-9-5-10-20-46)87-69(105)54(31-45-17-7-4-8-18-45)88-72(108)59(36-63(83)101)91-68(104)53(86-76(61)112)25-15-16-30-81/h4-14,17-24,26-29,38,42-44,53-62,65-66,84,98-100H,15-16,25,30-37,39-41,81-82H2,1-3H3,(H2,83,101)(H,85,102)(H,86,112)(H,87,105)(H,88,108)(H,89,107)(H,90,106)(H,91,104)(H,92,113)(H,93,114)(H,94,103)(H,95,111)(H,96,109)(H,97,110)(H,115,116)/t42?,43-,44-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62-,65+,66+/m1/s1
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n/an/a 730n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Tested for binding affinity against Tachykinin receptor 2 expressed in CHO cells, using [125]SP as radioligand.


J Med Chem 43: 3827-31 (2000)


BindingDB Entry DOI: 10.7270/Q2WS8TXP
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50369644
PNG
(CHEMBL1790895)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@@H](NC(=O)[C@H](CO)NC1=O)C(O)=O)NC(=O)C(C)NC(=O)CN)[C@@H](C)O
Show InChI InChI=1S/C76H104N18O19S2/c1-41(82-61(99)36-79)64(100)91-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)90-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)89-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)83-69(105)55(34-47-37-81-49-26-14-13-25-48(47)49)87-68(104)53(32-45-21-9-5-10-22-45)85-67(103)52(31-44-19-7-4-8-20-44)86-70(106)56(35-60(80)98)88-65(101)50(84-73(58)109)27-15-17-29-77/h4-14,19-26,37,41-43,50-59,62-63,81,95-97H,15-18,27-36,38-40,77-79H2,1-3H3,(H2,80,98)(H,82,99)(H,83,105)(H,84,109)(H,85,103)(H,86,106)(H,87,104)(H,88,101)(H,89,110)(H,90,111)(H,91,100)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/t41?,42-,43-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59-,62+,63+/m1/s1
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n/an/a 850n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Tested for binding affinity against Tachykinin receptor 2 expressed in CHO cells, using [125]SP as radioligand.


J Med Chem 43: 3827-31 (2000)


BindingDB Entry DOI: 10.7270/Q2WS8TXP
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50409026
PNG
(CHEMBL2112245)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@@H](NC(=O)[C@H](CO)NC1=O)C(O)=O)[C@@H](C)O
Show InChI InChI=1S/C74H92FN15O17S2/c1-40(92)61-72(104)86-55(32-44-20-10-5-11-21-44)70(102)90-62(41(2)93)73(105)87-58(37-91)71(103)88-59(74(106)107)39-109-108-38-49(77)63(95)80-51(24-14-15-29-76)64(96)85-57(35-60(78)94)68(100)82-52(30-42-16-6-3-7-17-42)65(97)81-53(31-43-18-8-4-9-19-43)66(98)84-56(34-46-36-79-50-23-13-12-22-48(46)50)67(99)83-54(69(101)89-61)33-45-25-27-47(75)28-26-45/h3-13,16-23,25-28,36,40-41,49,51-59,61-62,79,91-93H,14-15,24,29-35,37-39,76-77H2,1-2H3,(H2,78,94)(H,80,95)(H,81,97)(H,82,100)(H,83,99)(H,84,98)(H,85,96)(H,86,104)(H,87,105)(H,88,103)(H,89,101)(H,90,102)(H,106,107)/t40-,41-,49+,51+,52+,53+,54+,55+,56-,57+,58+,59-,61+,62+/m1/s1
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n/an/a 900n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Tested for binding affinity against H197A mutant NK1 receptor using [125]SP radioligand in COS cells.


J Med Chem 43: 3827-31 (2000)


BindingDB Entry DOI: 10.7270/Q2WS8TXP
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50409025
PNG
(CHEMBL2112246)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@@H](NC(=O)[C@H](CO)NC1=O)C(O)=O)NC(=O)[C@H](C)NC(=O)CN)[C@@H](C)O
Show InChI InChI=1S/C79H100FN17O19S2/c1-42(85-64(102)37-82)67(103)94-61-40-117-118-41-62(79(115)116)95-75(111)60(39-98)93-78(114)66(44(3)100)97-74(110)57(33-47-21-11-6-12-22-47)92-77(113)65(43(2)99)96-73(109)56(34-48-26-28-50(80)29-27-48)89-71(107)58(35-49-38-84-52-24-14-13-23-51(49)52)90-70(106)55(32-46-19-9-5-10-20-46)87-69(105)54(31-45-17-7-4-8-18-45)88-72(108)59(36-63(83)101)91-68(104)53(86-76(61)112)25-15-16-30-81/h4-14,17-24,26-29,38,42-44,53-62,65-66,84,98-100H,15-16,25,30-37,39-41,81-82H2,1-3H3,(H2,83,101)(H,85,102)(H,86,112)(H,87,105)(H,88,108)(H,89,107)(H,90,106)(H,91,104)(H,92,113)(H,93,114)(H,94,103)(H,95,111)(H,96,109)(H,97,110)(H,115,116)/t42-,43+,44+,53-,54-,55-,56-,57-,58+,59-,60-,61-,62+,65-,66-/m0/s1
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n/an/a 950n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Tested for binding affinity against H197A mutant NK1 receptor using [125]SP radioligand in COS cells.


J Med Chem 43: 3827-31 (2000)


BindingDB Entry DOI: 10.7270/Q2WS8TXP
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50369645
PNG
(CHEMBL1790894)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@@H](NC(=O)[C@H](CO)NC1=O)C(O)=O)NC(=O)C(C)NC(=O)CN)[C@@H](C)O
Show InChI InChI=1S/C79H100FN17O19S2/c1-42(85-64(102)37-82)67(103)94-61-40-117-118-41-62(79(115)116)95-75(111)60(39-98)93-78(114)66(44(3)100)97-74(110)57(33-47-21-11-6-12-22-47)92-77(113)65(43(2)99)96-73(109)56(34-48-26-28-50(80)29-27-48)89-71(107)58(35-49-38-84-52-24-14-13-23-51(49)52)90-70(106)55(32-46-19-9-5-10-20-46)87-69(105)54(31-45-17-7-4-8-18-45)88-72(108)59(36-63(83)101)91-68(104)53(86-76(61)112)25-15-16-30-81/h4-14,17-24,26-29,38,42-44,53-62,65-66,84,98-100H,15-16,25,30-37,39-41,81-82H2,1-3H3,(H2,83,101)(H,85,102)(H,86,112)(H,87,105)(H,88,108)(H,89,107)(H,90,106)(H,91,104)(H,92,113)(H,93,114)(H,94,103)(H,95,111)(H,96,109)(H,97,110)(H,115,116)/t42?,43-,44-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62-,65+,66+/m1/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Tested for binding affinity against human wild type NK1 receptor expressed in CHO cells, using [125]SP as radioligand.


J Med Chem 43: 3827-31 (2000)


BindingDB Entry DOI: 10.7270/Q2WS8TXP
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50369645
PNG
(CHEMBL1790894)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@@H](NC(=O)[C@H](CO)NC1=O)C(O)=O)NC(=O)C(C)NC(=O)CN)[C@@H](C)O
Show InChI InChI=1S/C79H100FN17O19S2/c1-42(85-64(102)37-82)67(103)94-61-40-117-118-41-62(79(115)116)95-75(111)60(39-98)93-78(114)66(44(3)100)97-74(110)57(33-47-21-11-6-12-22-47)92-77(113)65(43(2)99)96-73(109)56(34-48-26-28-50(80)29-27-48)89-71(107)58(35-49-38-84-52-24-14-13-23-51(49)52)90-70(106)55(32-46-19-9-5-10-20-46)87-69(105)54(31-45-17-7-4-8-18-45)88-72(108)59(36-63(83)101)91-68(104)53(86-76(61)112)25-15-16-30-81/h4-14,17-24,26-29,38,42-44,53-62,65-66,84,98-100H,15-16,25,30-37,39-41,81-82H2,1-3H3,(H2,83,101)(H,85,102)(H,86,112)(H,87,105)(H,88,108)(H,89,107)(H,90,106)(H,91,104)(H,92,113)(H,93,114)(H,94,103)(H,95,111)(H,96,109)(H,97,110)(H,115,116)/t42?,43-,44-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62-,65+,66+/m1/s1
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n/an/a 2.70E+3n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Tested for binding affinity against H197A mutant NK1 receptor using [125]SP radioligand in COS cells.


J Med Chem 43: 3827-31 (2000)


BindingDB Entry DOI: 10.7270/Q2WS8TXP
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50369645
PNG
(CHEMBL1790894)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@@H](NC(=O)[C@H](CO)NC1=O)C(O)=O)NC(=O)C(C)NC(=O)CN)[C@@H](C)O
Show InChI InChI=1S/C79H100FN17O19S2/c1-42(85-64(102)37-82)67(103)94-61-40-117-118-41-62(79(115)116)95-75(111)60(39-98)93-78(114)66(44(3)100)97-74(110)57(33-47-21-11-6-12-22-47)92-77(113)65(43(2)99)96-73(109)56(34-48-26-28-50(80)29-27-48)89-71(107)58(35-49-38-84-52-24-14-13-23-51(49)52)90-70(106)55(32-46-19-9-5-10-20-46)87-69(105)54(31-45-17-7-4-8-18-45)88-72(108)59(36-63(83)101)91-68(104)53(86-76(61)112)25-15-16-30-81/h4-14,17-24,26-29,38,42-44,53-62,65-66,84,98-100H,15-16,25,30-37,39-41,81-82H2,1-3H3,(H2,83,101)(H,85,102)(H,86,112)(H,87,105)(H,88,108)(H,89,107)(H,90,106)(H,91,104)(H,92,113)(H,93,114)(H,94,103)(H,95,111)(H,96,109)(H,97,110)(H,115,116)/t42?,43-,44-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62-,65+,66+/m1/s1
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n/an/a 3.60E+3n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Tested for binding affinity against Q165A mutant NK1 receptor expressed in CHO cells, using [125]SP as radioligand


J Med Chem 43: 3827-31 (2000)


BindingDB Entry DOI: 10.7270/Q2WS8TXP
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50409025
PNG
(CHEMBL2112246)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@@H](NC(=O)[C@H](CO)NC1=O)C(O)=O)NC(=O)[C@H](C)NC(=O)CN)[C@@H](C)O
Show InChI InChI=1S/C79H100FN17O19S2/c1-42(85-64(102)37-82)67(103)94-61-40-117-118-41-62(79(115)116)95-75(111)60(39-98)93-78(114)66(44(3)100)97-74(110)57(33-47-21-11-6-12-22-47)92-77(113)65(43(2)99)96-73(109)56(34-48-26-28-50(80)29-27-48)89-71(107)58(35-49-38-84-52-24-14-13-23-51(49)52)90-70(106)55(32-46-19-9-5-10-20-46)87-69(105)54(31-45-17-7-4-8-18-45)88-72(108)59(36-63(83)101)91-68(104)53(86-76(61)112)25-15-16-30-81/h4-14,17-24,26-29,38,42-44,53-62,65-66,84,98-100H,15-16,25,30-37,39-41,81-82H2,1-3H3,(H2,83,101)(H,85,102)(H,86,112)(H,87,105)(H,88,108)(H,89,107)(H,90,106)(H,91,104)(H,92,113)(H,93,114)(H,94,103)(H,95,111)(H,96,109)(H,97,110)(H,115,116)/t42-,43+,44+,53-,54-,55-,56-,57-,58+,59-,60-,61-,62+,65-,66-/m0/s1
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n/an/a 6.10E+3n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Tested for binding affinity against H265A mutant NK1 receptor using [125]SP radioligand in COS cells.


J Med Chem 43: 3827-31 (2000)


BindingDB Entry DOI: 10.7270/Q2WS8TXP
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50369645
PNG
(CHEMBL1790894)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@@H](NC(=O)[C@H](CO)NC1=O)C(O)=O)NC(=O)C(C)NC(=O)CN)[C@@H](C)O
Show InChI InChI=1S/C79H100FN17O19S2/c1-42(85-64(102)37-82)67(103)94-61-40-117-118-41-62(79(115)116)95-75(111)60(39-98)93-78(114)66(44(3)100)97-74(110)57(33-47-21-11-6-12-22-47)92-77(113)65(43(2)99)96-73(109)56(34-48-26-28-50(80)29-27-48)89-71(107)58(35-49-38-84-52-24-14-13-23-51(49)52)90-70(106)55(32-46-19-9-5-10-20-46)87-69(105)54(31-45-17-7-4-8-18-45)88-72(108)59(36-63(83)101)91-68(104)53(86-76(61)112)25-15-16-30-81/h4-14,17-24,26-29,38,42-44,53-62,65-66,84,98-100H,15-16,25,30-37,39-41,81-82H2,1-3H3,(H2,83,101)(H,85,102)(H,86,112)(H,87,105)(H,88,108)(H,89,107)(H,90,106)(H,91,104)(H,92,113)(H,93,114)(H,94,103)(H,95,111)(H,96,109)(H,97,110)(H,115,116)/t42?,43-,44-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62-,65+,66+/m1/s1
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n/an/a 8.20E+3n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Tested for binding affinity against H265A mutant NK1 receptor using [125]SP radioligand in COS cells.


J Med Chem 43: 3827-31 (2000)


BindingDB Entry DOI: 10.7270/Q2WS8TXP
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50409026
PNG
(CHEMBL2112245)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@@H](NC(=O)[C@H](CO)NC1=O)C(O)=O)[C@@H](C)O
Show InChI InChI=1S/C74H92FN15O17S2/c1-40(92)61-72(104)86-55(32-44-20-10-5-11-21-44)70(102)90-62(41(2)93)73(105)87-58(37-91)71(103)88-59(74(106)107)39-109-108-38-49(77)63(95)80-51(24-14-15-29-76)64(96)85-57(35-60(78)94)68(100)82-52(30-42-16-6-3-7-17-42)65(97)81-53(31-43-18-8-4-9-19-43)66(98)84-56(34-46-36-79-50-23-13-12-22-48(46)50)67(99)83-54(69(101)89-61)33-45-25-27-47(75)28-26-45/h3-13,16-23,25-28,36,40-41,49,51-59,61-62,79,91-93H,14-15,24,29-35,37-39,76-77H2,1-2H3,(H2,78,94)(H,80,95)(H,81,97)(H,82,100)(H,83,99)(H,84,98)(H,85,96)(H,86,104)(H,87,105)(H,88,103)(H,89,101)(H,90,102)(H,106,107)/t40-,41-,49+,51+,52+,53+,54+,55+,56-,57+,58+,59-,61+,62+/m1/s1
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n/an/a 9.60E+3n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Tested for binding affinity against H265A mutant NK1 receptor using [125]SP radioligand in COS cells.


J Med Chem 43: 3827-31 (2000)


BindingDB Entry DOI: 10.7270/Q2WS8TXP
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%