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PubMed code 12438541

Compile data set for download or QSAR
Found 27 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))
BDBM86055
PNG
(SSR240600)
Show SMILES CC(C)(C1CCN(CCC2(CN(CCO2)C(=O)Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2ccc(Cl)c(Cl)c2)CC1)C(N)=O
Show InChI InChI=1S/C31H35Cl2F6N3O3/c1-28(2,27(40)44)20-5-8-41(9-6-20)10-7-29(21-3-4-24(32)25(33)17-21)18-42(11-12-45-29)26(43)15-19-13-22(30(34,35)36)16-23(14-19)31(37,38)39/h3-4,13-14,16-17,20H,5-12,15,18H2,1-2H3,(H2,40,44)
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0.00430n/an/an/an/an/an/an/an/a



Sanofi-Synthélabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 303: 1171-9 (2002)


Article DOI: 10.1124/jpet.102.040162
BindingDB Entry DOI: 10.7270/Q23J3BJH
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM86055
PNG
(SSR240600)
Show SMILES CC(C)(C1CCN(CCC2(CN(CCO2)C(=O)Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2ccc(Cl)c(Cl)c2)CC1)C(N)=O
Show InChI InChI=1S/C31H35Cl2F6N3O3/c1-28(2,27(40)44)20-5-8-41(9-6-20)10-7-29(21-3-4-24(32)25(33)17-21)18-42(11-12-45-29)26(43)15-19-13-22(30(34,35)36)16-23(14-19)31(37,38)39/h3-4,13-14,16-17,20H,5-12,15,18H2,1-2H3,(H2,40,44)
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0.00610n/an/an/an/an/an/an/an/a



Sanofi-Synthélabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 303: 1171-9 (2002)


Article DOI: 10.1124/jpet.102.040162
BindingDB Entry DOI: 10.7270/Q23J3BJH
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50001450
PNG
((SP)Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Gly-Leu-Met-NH...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
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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0.0420n/an/an/an/an/an/an/an/a



Sanofi-Synthélabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 303: 1171-9 (2002)


Article DOI: 10.1124/jpet.102.040162
BindingDB Entry DOI: 10.7270/Q23J3BJH
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 CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
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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0.0440n/an/an/an/an/an/an/an/a



Sanofi-Synthélabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 303: 1171-9 (2002)


Article DOI: 10.1124/jpet.102.040162
BindingDB Entry DOI: 10.7270/Q23J3BJH
More data for this
Ligand-Target Pair
Neurokinin 3 receptor


(mouse)
BDBM85083
PNG
(NKB [MePhe7])
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(N)=O
Show InChI InChI=1S/C56H81N13O14S2/c1-31(2)22-39(51(78)63-37(48(58)75)18-20-84-6)62-44(70)29-60-55(82)47(32(3)4)68-53(80)40(23-33-14-10-8-11-15-33)66-54(81)43(24-34-16-12-9-13-17-34)69(5)56(83)42(27-46(73)74)67-52(79)41(25-35-28-59-30-61-35)65-50(77)38(19-21-85-7)64-49(76)36(57)26-45(71)72/h8-17,28,30-32,36-43,47H,18-27,29,57H2,1-7H3,(H2,58,75)(H,59,61)(H,60,82)(H,62,70)(H,63,78)(H,64,76)(H,65,77)(H,66,81)(H,67,79)(H,68,80)(H,71,72)(H,73,74)/t36-,37-,38-,39-,40-,41-,42-,43-,47-/m0/s1
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0.0530n/an/an/an/an/an/an/an/a



Sanofi-Synthélabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 303: 1171-9 (2002)


Article DOI: 10.1124/jpet.102.040162
BindingDB Entry DOI: 10.7270/Q23J3BJH
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50001450
PNG
((SP)Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Gly-Leu-Met-NH...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
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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0.0540n/an/an/an/an/an/an/an/a



Sanofi-Synthélabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 303: 1171-9 (2002)


Article DOI: 10.1124/jpet.102.040162
BindingDB Entry DOI: 10.7270/Q23J3BJH
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50001450
PNG
((SP)Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Gly-Leu-Met-NH...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
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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0.0590n/an/an/an/an/an/an/an/a



Sanofi-Synthélabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 303: 1171-9 (2002)


Article DOI: 10.1124/jpet.102.040162
BindingDB Entry DOI: 10.7270/Q23J3BJH
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM86055
PNG
(SSR240600)
Show SMILES CC(C)(C1CCN(CCC2(CN(CCO2)C(=O)Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2ccc(Cl)c(Cl)c2)CC1)C(N)=O
Show InChI InChI=1S/C31H35Cl2F6N3O3/c1-28(2,27(40)44)20-5-8-41(9-6-20)10-7-29(21-3-4-24(32)25(33)17-21)18-42(11-12-45-29)26(43)15-19-13-22(30(34,35)36)16-23(14-19)31(37,38)39/h3-4,13-14,16-17,20H,5-12,15,18H2,1-2H3,(H2,40,44)
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0.100n/an/an/an/an/an/an/an/a



Sanofi-Synthélabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 303: 1171-9 (2002)


Article DOI: 10.1124/jpet.102.040162
BindingDB Entry DOI: 10.7270/Q23J3BJH
More data for this
Ligand-Target Pair
TACR3


(Gerbil)
BDBM85083
PNG
(NKB [MePhe7])
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(N)=O
Show InChI InChI=1S/C56H81N13O14S2/c1-31(2)22-39(51(78)63-37(48(58)75)18-20-84-6)62-44(70)29-60-55(82)47(32(3)4)68-53(80)40(23-33-14-10-8-11-15-33)66-54(81)43(24-34-16-12-9-13-17-34)69(5)56(83)42(27-46(73)74)67-52(79)41(25-35-28-59-30-61-35)65-50(77)38(19-21-85-7)64-49(76)36(57)26-45(71)72/h8-17,28,30-32,36-43,47H,18-27,29,57H2,1-7H3,(H2,58,75)(H,59,61)(H,60,82)(H,62,70)(H,63,78)(H,64,76)(H,65,77)(H,66,81)(H,67,79)(H,68,80)(H,71,72)(H,73,74)/t36-,37-,38-,39-,40-,41-,42-,43-,47-/m0/s1
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0.160n/an/an/an/an/an/an/an/a



Sanofi-Synthélabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 303: 1171-9 (2002)


Article DOI: 10.1124/jpet.102.040162
BindingDB Entry DOI: 10.7270/Q23J3BJH
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM86055
PNG
(SSR240600)
Show SMILES CC(C)(C1CCN(CCC2(CN(CCO2)C(=O)Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2ccc(Cl)c(Cl)c2)CC1)C(N)=O
Show InChI InChI=1S/C31H35Cl2F6N3O3/c1-28(2,27(40)44)20-5-8-41(9-6-20)10-7-29(21-3-4-24(32)25(33)17-21)18-42(11-12-45-29)26(43)15-19-13-22(30(34,35)36)16-23(14-19)31(37,38)39/h3-4,13-14,16-17,20H,5-12,15,18H2,1-2H3,(H2,40,44)
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0.230n/an/an/an/an/an/an/an/a



Sanofi-Synthélabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 303: 1171-9 (2002)


Article DOI: 10.1124/jpet.102.040162
BindingDB Entry DOI: 10.7270/Q23J3BJH
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 CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
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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0.310n/an/an/an/an/an/an/an/a



Sanofi-Synthélabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 303: 1171-9 (2002)


Article DOI: 10.1124/jpet.102.040162
BindingDB Entry DOI: 10.7270/Q23J3BJH
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 CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
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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0.330n/an/an/an/an/an/an/an/a



Sanofi-Synthélabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 303: 1171-9 (2002)


Article DOI: 10.1124/jpet.102.040162
BindingDB Entry DOI: 10.7270/Q23J3BJH
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM85083
PNG
(NKB [MePhe7])
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(N)=O
Show InChI InChI=1S/C56H81N13O14S2/c1-31(2)22-39(51(78)63-37(48(58)75)18-20-84-6)62-44(70)29-60-55(82)47(32(3)4)68-53(80)40(23-33-14-10-8-11-15-33)66-54(81)43(24-34-16-12-9-13-17-34)69(5)56(83)42(27-46(73)74)67-52(79)41(25-35-28-59-30-61-35)65-50(77)38(19-21-85-7)64-49(76)36(57)26-45(71)72/h8-17,28,30-32,36-43,47H,18-27,29,57H2,1-7H3,(H2,58,75)(H,59,61)(H,60,82)(H,62,70)(H,63,78)(H,64,76)(H,65,77)(H,66,81)(H,67,79)(H,68,80)(H,71,72)(H,73,74)/t36-,37-,38-,39-,40-,41-,42-,43-,47-/m0/s1
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0.340n/an/an/an/an/an/an/an/a



Sanofi-Synthélabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 303: 1171-9 (2002)


Article DOI: 10.1124/jpet.102.040162
BindingDB Entry DOI: 10.7270/Q23J3BJH
More data for this
Ligand-Target Pair
TACR3


(GUINEA PIG)
BDBM85083
PNG
(NKB [MePhe7])
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(N)=O
Show InChI InChI=1S/C56H81N13O14S2/c1-31(2)22-39(51(78)63-37(48(58)75)18-20-84-6)62-44(70)29-60-55(82)47(32(3)4)68-53(80)40(23-33-14-10-8-11-15-33)66-54(81)43(24-34-16-12-9-13-17-34)69(5)56(83)42(27-46(73)74)67-52(79)41(25-35-28-59-30-61-35)65-50(77)38(19-21-85-7)64-49(76)36(57)26-45(71)72/h8-17,28,30-32,36-43,47H,18-27,29,57H2,1-7H3,(H2,58,75)(H,59,61)(H,60,82)(H,62,70)(H,63,78)(H,64,76)(H,65,77)(H,66,81)(H,67,79)(H,68,80)(H,71,72)(H,73,74)/t36-,37-,38-,39-,40-,41-,42-,43-,47-/m0/s1
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0.430n/an/an/an/an/an/an/an/a



Sanofi-Synthélabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 303: 1171-9 (2002)


Article DOI: 10.1124/jpet.102.040162
BindingDB Entry DOI: 10.7270/Q23J3BJH
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM81942
PNG
(CAS_55582 | NKA | NSC_55582 | Neurokinin alpha | S...)
Show SMILES CSCCC(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(CC(O)=O)NC(=O)C(NC(=O)C(CCCCN)NC(=O)C(N)Cc1cnc[nH]1)C(C)O)C(C)C)C(N)=O
Show InChI InChI=1S/C50H80N14O14S/c1-26(2)18-34(45(73)58-32(42(53)70)15-17-79-6)57-38(67)23-55-49(77)40(27(3)4)63-47(75)35(19-29-12-8-7-9-13-29)60-48(76)37(24-65)62-46(74)36(21-39(68)69)61-50(78)41(28(5)66)64-44(72)33(14-10-11-16-51)59-43(71)31(52)20-30-22-54-25-56-30/h7-9,12-13,22,25-28,31-37,40-41,65-66H,10-11,14-21,23-24,51-52H2,1-6H3,(H2,53,70)(H,54,56)(H,55,77)(H,57,67)(H,58,73)(H,59,71)(H,60,76)(H,61,78)(H,62,74)(H,63,75)(H,64,72)(H,68,69)
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0.480n/an/an/an/an/an/an/an/a



Sanofi-Synthélabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 303: 1171-9 (2002)


Article DOI: 10.1124/jpet.102.040162
BindingDB Entry DOI: 10.7270/Q23J3BJH
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50335566
PNG
(CHEMBL1651026 | Substance P [Sar9,Met(O2)11])
Show SMILES CC(C)C[C@H](NC(=O)CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCS(C)(=O)=O)C(N)=O
Show InChI InChI=1S/C64H100N18O15S/c1-38(2)34-46(57(89)74-42(54(69)86)28-33-98(4,96)97)73-53(85)37-80(3)62(94)48(36-40-18-9-6-10-19-40)79-58(90)47(35-39-16-7-5-8-17-39)78-56(88)43(24-26-51(67)83)75-55(87)44(25-27-52(68)84)76-59(91)50-23-15-32-82(50)63(95)45(21-11-12-29-65)77-60(92)49-22-14-31-81(49)61(93)41(66)20-13-30-72-64(70)71/h5-10,16-19,38,41-50H,11-15,20-37,65-66H2,1-4H3,(H2,67,83)(H2,68,84)(H2,69,86)(H,73,85)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,88)(H,79,90)(H4,70,71,72)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
PDB
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0.650n/an/an/an/an/an/an/an/a



Sanofi-Synthélabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 303: 1171-9 (2002)


Article DOI: 10.1124/jpet.102.040162
BindingDB Entry DOI: 10.7270/Q23J3BJH
More data for this
Ligand-Target Pair
TACR2


(mouse)
BDBM81942
PNG
(CAS_55582 | NKA | NSC_55582 | Neurokinin alpha | S...)
Show SMILES CSCCC(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(CC(O)=O)NC(=O)C(NC(=O)C(CCCCN)NC(=O)C(N)Cc1cnc[nH]1)C(C)O)C(C)C)C(N)=O
Show InChI InChI=1S/C50H80N14O14S/c1-26(2)18-34(45(73)58-32(42(53)70)15-17-79-6)57-38(67)23-55-49(77)40(27(3)4)63-47(75)35(19-29-12-8-7-9-13-29)60-48(76)37(24-65)62-46(74)36(21-39(68)69)61-50(78)41(28(5)66)64-44(72)33(14-10-11-16-51)59-43(71)31(52)20-30-22-54-25-56-30/h7-9,12-13,22,25-28,31-37,40-41,65-66H,10-11,14-21,23-24,51-52H2,1-6H3,(H2,53,70)(H,54,56)(H,55,77)(H,57,67)(H,58,73)(H,59,71)(H,60,76)(H,61,78)(H,62,74)(H,63,75)(H,64,72)(H,68,69)
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0.760n/an/an/an/an/an/an/an/a



Sanofi-Synthélabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 303: 1171-9 (2002)


Article DOI: 10.1124/jpet.102.040162
BindingDB Entry DOI: 10.7270/Q23J3BJH
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM86055
PNG
(SSR240600)
Show SMILES CC(C)(C1CCN(CCC2(CN(CCO2)C(=O)Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2ccc(Cl)c(Cl)c2)CC1)C(N)=O
Show InChI InChI=1S/C31H35Cl2F6N3O3/c1-28(2,27(40)44)20-5-8-41(9-6-20)10-7-29(21-3-4-24(32)25(33)17-21)18-42(11-12-45-29)26(43)15-19-13-22(30(34,35)36)16-23(14-19)31(37,38)39/h3-4,13-14,16-17,20H,5-12,15,18H2,1-2H3,(H2,40,44)
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1.07n/an/an/an/an/an/an/an/a



Sanofi-Synthélabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 303: 1171-9 (2002)


Article DOI: 10.1124/jpet.102.040162
BindingDB Entry DOI: 10.7270/Q23J3BJH
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM86055
PNG
(SSR240600)
Show SMILES CC(C)(C1CCN(CCC2(CN(CCO2)C(=O)Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2ccc(Cl)c(Cl)c2)CC1)C(N)=O
Show InChI InChI=1S/C31H35Cl2F6N3O3/c1-28(2,27(40)44)20-5-8-41(9-6-20)10-7-29(21-3-4-24(32)25(33)17-21)18-42(11-12-45-29)26(43)15-19-13-22(30(34,35)36)16-23(14-19)31(37,38)39/h3-4,13-14,16-17,20H,5-12,15,18H2,1-2H3,(H2,40,44)
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1.15n/an/an/an/an/an/an/an/a



Sanofi-Synthélabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 303: 1171-9 (2002)


Article DOI: 10.1124/jpet.102.040162
BindingDB Entry DOI: 10.7270/Q23J3BJH
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(GUINEA PIG)
BDBM81942
PNG
(CAS_55582 | NKA | NSC_55582 | Neurokinin alpha | S...)
Show SMILES CSCCC(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(CC(O)=O)NC(=O)C(NC(=O)C(CCCCN)NC(=O)C(N)Cc1cnc[nH]1)C(C)O)C(C)C)C(N)=O
Show InChI InChI=1S/C50H80N14O14S/c1-26(2)18-34(45(73)58-32(42(53)70)15-17-79-6)57-38(67)23-55-49(77)40(27(3)4)63-47(75)35(19-29-12-8-7-9-13-29)60-48(76)37(24-65)62-46(74)36(21-39(68)69)61-50(78)41(28(5)66)64-44(72)33(14-10-11-16-51)59-43(71)31(52)20-30-22-54-25-56-30/h7-9,12-13,22,25-28,31-37,40-41,65-66H,10-11,14-21,23-24,51-52H2,1-6H3,(H2,53,70)(H,54,56)(H,55,77)(H,57,67)(H,58,73)(H,59,71)(H,60,76)(H,61,78)(H,62,74)(H,63,75)(H,64,72)(H,68,69)
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2.30n/an/an/an/an/an/an/an/a



Sanofi-Synthélabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 303: 1171-9 (2002)


Article DOI: 10.1124/jpet.102.040162
BindingDB Entry DOI: 10.7270/Q23J3BJH
More data for this
Ligand-Target Pair
TACR3


(GUINEA PIG)
BDBM86055
PNG
(SSR240600)
Show SMILES CC(C)(C1CCN(CCC2(CN(CCO2)C(=O)Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2ccc(Cl)c(Cl)c2)CC1)C(N)=O
Show InChI InChI=1S/C31H35Cl2F6N3O3/c1-28(2,27(40)44)20-5-8-41(9-6-20)10-7-29(21-3-4-24(32)25(33)17-21)18-42(11-12-45-29)26(43)15-19-13-22(30(34,35)36)16-23(14-19)31(37,38)39/h3-4,13-14,16-17,20H,5-12,15,18H2,1-2H3,(H2,40,44)
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21n/an/an/an/an/an/an/an/a



Sanofi-Synthélabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 303: 1171-9 (2002)


Article DOI: 10.1124/jpet.102.040162
BindingDB Entry DOI: 10.7270/Q23J3BJH
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM86055
PNG
(SSR240600)
Show SMILES CC(C)(C1CCN(CCC2(CN(CCO2)C(=O)Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2ccc(Cl)c(Cl)c2)CC1)C(N)=O
Show InChI InChI=1S/C31H35Cl2F6N3O3/c1-28(2,27(40)44)20-5-8-41(9-6-20)10-7-29(21-3-4-24(32)25(33)17-21)18-42(11-12-45-29)26(43)15-19-13-22(30(34,35)36)16-23(14-19)31(37,38)39/h3-4,13-14,16-17,20H,5-12,15,18H2,1-2H3,(H2,40,44)
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24n/an/an/an/an/an/an/an/a



Sanofi-Synthélabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 303: 1171-9 (2002)


Article DOI: 10.1124/jpet.102.040162
BindingDB Entry DOI: 10.7270/Q23J3BJH
More data for this
Ligand-Target Pair
TACR2


(mouse)
BDBM86055
PNG
(SSR240600)
Show SMILES CC(C)(C1CCN(CCC2(CN(CCO2)C(=O)Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2ccc(Cl)c(Cl)c2)CC1)C(N)=O
Show InChI InChI=1S/C31H35Cl2F6N3O3/c1-28(2,27(40)44)20-5-8-41(9-6-20)10-7-29(21-3-4-24(32)25(33)17-21)18-42(11-12-45-29)26(43)15-19-13-22(30(34,35)36)16-23(14-19)31(37,38)39/h3-4,13-14,16-17,20H,5-12,15,18H2,1-2H3,(H2,40,44)
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34n/an/an/an/an/an/an/an/a



Sanofi-Synthélabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 303: 1171-9 (2002)


Article DOI: 10.1124/jpet.102.040162
BindingDB Entry DOI: 10.7270/Q23J3BJH
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(GUINEA PIG)
BDBM86055
PNG
(SSR240600)
Show SMILES CC(C)(C1CCN(CCC2(CN(CCO2)C(=O)Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2ccc(Cl)c(Cl)c2)CC1)C(N)=O
Show InChI InChI=1S/C31H35Cl2F6N3O3/c1-28(2,27(40)44)20-5-8-41(9-6-20)10-7-29(21-3-4-24(32)25(33)17-21)18-42(11-12-45-29)26(43)15-19-13-22(30(34,35)36)16-23(14-19)31(37,38)39/h3-4,13-14,16-17,20H,5-12,15,18H2,1-2H3,(H2,40,44)
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71n/an/an/an/an/an/an/an/a



Sanofi-Synthélabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 303: 1171-9 (2002)


Article DOI: 10.1124/jpet.102.040162
BindingDB Entry DOI: 10.7270/Q23J3BJH
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM86055
PNG
(SSR240600)
Show SMILES CC(C)(C1CCN(CCC2(CN(CCO2)C(=O)Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2ccc(Cl)c(Cl)c2)CC1)C(N)=O
Show InChI InChI=1S/C31H35Cl2F6N3O3/c1-28(2,27(40)44)20-5-8-41(9-6-20)10-7-29(21-3-4-24(32)25(33)17-21)18-42(11-12-45-29)26(43)15-19-13-22(30(34,35)36)16-23(14-19)31(37,38)39/h3-4,13-14,16-17,20H,5-12,15,18H2,1-2H3,(H2,40,44)
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206n/an/an/an/an/an/an/an/a



Sanofi-Synthélabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 303: 1171-9 (2002)


Article DOI: 10.1124/jpet.102.040162
BindingDB Entry DOI: 10.7270/Q23J3BJH
More data for this
Ligand-Target Pair
TACR3


(Gerbil)
BDBM86055
PNG
(SSR240600)
Show SMILES CC(C)(C1CCN(CCC2(CN(CCO2)C(=O)Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2ccc(Cl)c(Cl)c2)CC1)C(N)=O
Show InChI InChI=1S/C31H35Cl2F6N3O3/c1-28(2,27(40)44)20-5-8-41(9-6-20)10-7-29(21-3-4-24(32)25(33)17-21)18-42(11-12-45-29)26(43)15-19-13-22(30(34,35)36)16-23(14-19)31(37,38)39/h3-4,13-14,16-17,20H,5-12,15,18H2,1-2H3,(H2,40,44)
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544n/an/an/an/an/an/an/an/a



Sanofi-Synthélabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 303: 1171-9 (2002)


Article DOI: 10.1124/jpet.102.040162
BindingDB Entry DOI: 10.7270/Q23J3BJH
More data for this
Ligand-Target Pair
Neurokinin 3 receptor


(mouse)
BDBM86055
PNG
(SSR240600)
Show SMILES CC(C)(C1CCN(CCC2(CN(CCO2)C(=O)Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2ccc(Cl)c(Cl)c2)CC1)C(N)=O
Show InChI InChI=1S/C31H35Cl2F6N3O3/c1-28(2,27(40)44)20-5-8-41(9-6-20)10-7-29(21-3-4-24(32)25(33)17-21)18-42(11-12-45-29)26(43)15-19-13-22(30(34,35)36)16-23(14-19)31(37,38)39/h3-4,13-14,16-17,20H,5-12,15,18H2,1-2H3,(H2,40,44)
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>1.00E+4n/an/an/an/an/an/an/an/a



Sanofi-Synthélabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 303: 1171-9 (2002)


Article DOI: 10.1124/jpet.102.040162
BindingDB Entry DOI: 10.7270/Q23J3BJH
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%