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Compile Data Set for Download or QSAR

Found 17 hits from Creighton University School of Medicine   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Neurokinin 2 receptor


(Homo sapiens (Human))
BDBM50001447
PNG
(CHEMBL217406 | His-Lys-Thr-Asp-Ser-Phe-Val-Gly-Leu...)
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](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](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)/t28-,31+,32+,33+,34+,35+,36+,37+,40+,41+/m1/s1
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0.710n/an/an/an/an/an/an/an/a



Creighton University School of Medicine

Curated by ChEMBL


Assay Description
The compound was tested for competition binding with [3H]NKA against the CHO cells from cloned human Tachykinin receptor 2


J Med Chem 42: 3004-7 (1999)


Article DOI: 10.1021/jm9807151
BindingDB Entry DOI: 10.7270/Q2154HQS
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(Homo sapiens (Human))
BDBM50079406
PNG
(Asp-Thr-D-Phe-Val-Gly-Leu-Nle-NH2 | Asp-Thr-Phe-Va...)
Show SMILES CC(C)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(O)=O)[C@@H](C)O)C(C)C)C(N)=O
Show InChI InChI=1S/C37H60N8O10/c1-19(2)13-14-25(32(39)50)42-34(52)26(15-20(3)4)41-28(47)18-40-36(54)30(21(5)6)44-35(53)27(16-23-11-9-8-10-12-23)43-37(55)31(22(7)46)45-33(51)24(38)17-29(48)49/h8-12,19-22,24-27,30-31,46H,13-18,38H2,1-7H3,(H2,39,50)(H,40,54)(H,41,47)(H,42,52)(H,43,55)(H,44,53)(H,45,51)(H,48,49)/t22-,24+,25+,26+,27+,30+,31+/m1/s1
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13n/an/an/an/an/an/an/an/a



Creighton University School of Medicine

Curated by ChEMBL


Assay Description
The compound was tested for competition binding with [3H]NKA against the CHO cells from cloned human Tachykinin receptor 2


J Med Chem 42: 3004-7 (1999)


Article DOI: 10.1021/jm9807151
BindingDB Entry DOI: 10.7270/Q2154HQS
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(Homo sapiens (Human))
BDBM50079412
PNG
((NKB)Asp-Met-His-Asp-Phe-Phe-Val-Gly-Leu-Met-NH2 |...)
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)NC(=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/C55H79N13O14S2/c1-30(2)21-38(50(77)62-36(47(57)74)17-19-83-5)61-43(69)28-59-55(82)46(31(3)4)68-54(81)40(23-33-15-11-8-12-16-33)65-51(78)39(22-32-13-9-7-10-14-32)64-53(80)42(26-45(72)73)67-52(79)41(24-34-27-58-29-60-34)66-49(76)37(18-20-84-6)63-48(75)35(56)25-44(70)71/h7-16,27,29-31,35-42,46H,17-26,28,56H2,1-6H3,(H2,57,74)(H,58,60)(H,59,82)(H,61,69)(H,62,77)(H,63,75)(H,64,80)(H,65,78)(H,66,76)(H,67,79)(H,68,81)(H,70,71)(H,72,73)/t35-,36-,37-,38-,39-,40-,41-,42-,46-/m0/s1
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42n/an/an/an/an/an/an/an/a



Creighton University School of Medicine

Curated by ChEMBL


Assay Description
The compound was tested for competition binding with [3H]NKA against the CHO cells from cloned human Tachykinin receptor 2


J Med Chem 42: 3004-7 (1999)


Article DOI: 10.1021/jm9807151
BindingDB Entry DOI: 10.7270/Q2154HQS
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(Homo sapiens (Human))
BDBM50079409
PNG
(Asp-Thr-p-F-Phe-Val-Gly-Leu-Nle-NH2 | CHEMBL103634)
Show SMILES CC(C)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(O)=O)[C@@H](C)O)C(C)C)C(N)=O
Show InChI InChI=1S/C37H59FN8O10/c1-18(2)8-13-25(32(40)51)43-34(53)26(14-19(3)4)42-28(48)17-41-36(55)30(20(5)6)45-35(54)27(15-22-9-11-23(38)12-10-22)44-37(56)31(21(7)47)46-33(52)24(39)16-29(49)50/h9-12,18-21,24-27,30-31,47H,8,13-17,39H2,1-7H3,(H2,40,51)(H,41,55)(H,42,48)(H,43,53)(H,44,56)(H,45,54)(H,46,52)(H,49,50)/t21-,24+,25+,26+,27+,30+,31+/m1/s1
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44n/an/an/an/an/an/an/an/a



Creighton University School of Medicine

Curated by ChEMBL


Assay Description
The compound was tested for competition binding with [3H]NKA against the CHO cells from cloned human Tachykinin receptor 2


J Med Chem 42: 3004-7 (1999)


Article DOI: 10.1021/jm9807151
BindingDB Entry DOI: 10.7270/Q2154HQS
More data for this
Ligand-Target Pair
Neurokinin 2 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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102n/an/an/an/an/an/an/an/a



Creighton University School of Medicine

Curated by ChEMBL


Assay Description
The compound was tested for competition binding with [3H]NKA against the CHO cells from cloned human Tachykinin receptor 2


J Med Chem 42: 3004-7 (1999)


Article DOI: 10.1021/jm9807151
BindingDB Entry DOI: 10.7270/Q2154HQS
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(Homo sapiens (Human))
BDBM50079408
PNG
(Asp-Thr-p-NH2-Phe-Val-Gly-Leu-Nle-NH2 | CHEMBL1039...)
Show SMILES CC(C)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(O)=O)[C@@H](C)O)C(C)C)C(N)=O
Show InChI InChI=1S/C37H61N9O10/c1-18(2)8-13-25(32(40)51)43-34(53)26(14-19(3)4)42-28(48)17-41-36(55)30(20(5)6)45-35(54)27(15-22-9-11-23(38)12-10-22)44-37(56)31(21(7)47)46-33(52)24(39)16-29(49)50/h9-12,18-21,24-27,30-31,47H,8,13-17,38-39H2,1-7H3,(H2,40,51)(H,41,55)(H,42,48)(H,43,53)(H,44,56)(H,45,54)(H,46,52)(H,49,50)/t21-,24+,25+,26+,27+,30+,31+/m1/s1
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156n/an/an/an/an/an/an/an/a



Creighton University School of Medicine

Curated by ChEMBL


Assay Description
The compound was tested for competition binding with [3H]NKA against the CHO cells from cloned human Tachykinin receptor 2


J Med Chem 42: 3004-7 (1999)


Article DOI: 10.1021/jm9807151
BindingDB Entry DOI: 10.7270/Q2154HQS
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(Homo sapiens (Human))
BDBM50079410
PNG
(Asp-Thr-p-Cl-Phe-Val-Gly-Leu-Nle-NH2 | CHEMBL10212...)
Show SMILES CC(C)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(O)=O)[C@@H](C)O)C(C)C)C(N)=O
Show InChI InChI=1S/C37H59ClN8O10/c1-18(2)8-13-25(32(40)51)43-34(53)26(14-19(3)4)42-28(48)17-41-36(55)30(20(5)6)45-35(54)27(15-22-9-11-23(38)12-10-22)44-37(56)31(21(7)47)46-33(52)24(39)16-29(49)50/h9-12,18-21,24-27,30-31,47H,8,13-17,39H2,1-7H3,(H2,40,51)(H,41,55)(H,42,48)(H,43,53)(H,44,56)(H,45,54)(H,46,52)(H,49,50)/t21-,24+,25+,26+,27+,30+,31+/m1/s1
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1.42E+3n/an/an/an/an/an/an/an/a



Creighton University School of Medicine

Curated by ChEMBL


Assay Description
The compound was tested for competition binding with [3H]NKA against the CHO cells from cloned human Tachykinin receptor 2


J Med Chem 42: 3004-7 (1999)


Article DOI: 10.1021/jm9807151
BindingDB Entry DOI: 10.7270/Q2154HQS
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(Homo sapiens (Human))
BDBM50079411
PNG
(Asp-Thr-p-NO2-Phe-Val-Gly-Leu-Nle-NH2 | CHEMBL4306...)
Show SMILES CC(C)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)[N+]([O-])=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(O)=O)[C@@H](C)O)C(C)C)C(N)=O
Show InChI InChI=1S/C37H59N9O12/c1-18(2)8-13-25(32(39)51)42-34(53)26(14-19(3)4)41-28(48)17-40-36(55)30(20(5)6)44-35(54)27(15-22-9-11-23(12-10-22)46(57)58)43-37(56)31(21(7)47)45-33(52)24(38)16-29(49)50/h9-12,18-21,24-27,30-31,47H,8,13-17,38H2,1-7H3,(H2,39,51)(H,40,55)(H,41,48)(H,42,53)(H,43,56)(H,44,54)(H,45,52)(H,49,50)/t21-,24+,25+,26+,27+,30+,31+/m1/s1
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>2.00E+3n/an/an/an/an/an/an/an/a



Creighton University School of Medicine

Curated by ChEMBL


Assay Description
The compound was tested for competition binding with [3H]NKA against the CHO cells from cloned human Tachykinin receptor 2


J Med Chem 42: 3004-7 (1999)


Article DOI: 10.1021/jm9807151
BindingDB Entry DOI: 10.7270/Q2154HQS
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(Homo sapiens (Human))
BDBM50079407
PNG
(Asp-Thr-Trp-Val-Gly-Leu-Nle-NH2 | CHEMBL319256)
Show SMILES CC(C)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(O)=O)[C@@H](C)O)C(C)C)C(N)=O
Show InChI InChI=1S/C39H61N9O10/c1-19(2)12-13-27(34(41)53)45-36(55)28(14-20(3)4)44-30(50)18-43-38(57)32(21(5)6)47-37(56)29(15-23-17-42-26-11-9-8-10-24(23)26)46-39(58)33(22(7)49)48-35(54)25(40)16-31(51)52/h8-11,17,19-22,25,27-29,32-33,42,49H,12-16,18,40H2,1-7H3,(H2,41,53)(H,43,57)(H,44,50)(H,45,55)(H,46,58)(H,47,56)(H,48,54)(H,51,52)/t22-,25+,27+,28+,29+,32+,33+/m1/s1
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>2.00E+3n/an/an/an/an/an/an/an/a



Creighton University School of Medicine

Curated by ChEMBL


Assay Description
The compound was tested for competition binding with [3H]NKA against the CHO cells from cloned human Tachykinin receptor 2


J Med Chem 42: 3004-7 (1999)


Article DOI: 10.1021/jm9807151
BindingDB Entry DOI: 10.7270/Q2154HQS
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(Homo sapiens (Human))
BDBM50408715
PNG
(CHEMBL2111616)
Show SMILES CC(C)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(O)=O)[C@@H](C)O)C(C)C)C(N)=O
Show InChI InChI=1S/C37H60N8O10/c1-19(2)13-14-25(32(39)50)42-34(52)26(15-20(3)4)41-28(47)18-40-36(54)30(21(5)6)44-35(53)27(16-23-11-9-8-10-12-23)43-37(55)31(22(7)46)45-33(51)24(38)17-29(48)49/h8-12,19-22,24-27,30-31,46H,13-18,38H2,1-7H3,(H2,39,50)(H,40,54)(H,41,47)(H,42,52)(H,43,55)(H,44,53)(H,45,51)(H,48,49)/t22-,24+,25+,26+,27-,30+,31+/m1/s1
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>2.00E+3n/an/an/an/an/an/an/an/a



Creighton University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards NK-2 receptors using [3H]NKA as radioligand in cloned human CHO cells


J Med Chem 42: 3004-7 (1999)


Article DOI: 10.1021/jm9807151
BindingDB Entry DOI: 10.7270/Q2154HQS
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(Homo sapiens (Human))
BDBM50001447
PNG
(CHEMBL217406 | His-Lys-Thr-Asp-Ser-Phe-Val-Gly-Leu...)
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](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](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)/t28-,31+,32+,33+,34+,35+,36+,37+,40+,41+/m1/s1
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n/an/a 1.70n/an/an/an/an/an/a



Creighton University School of Medicine

Curated by ChEMBL


Assay Description
Inhibitory activity against human Tachykinin receptor 2


J Med Chem 42: 3004-7 (1999)


Article DOI: 10.1021/jm9807151
BindingDB Entry DOI: 10.7270/Q2154HQS
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(Homo sapiens (Human))
BDBM50079406
PNG
(Asp-Thr-D-Phe-Val-Gly-Leu-Nle-NH2 | Asp-Thr-Phe-Va...)
Show SMILES CC(C)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(O)=O)[C@@H](C)O)C(C)C)C(N)=O
Show InChI InChI=1S/C37H60N8O10/c1-19(2)13-14-25(32(39)50)42-34(52)26(15-20(3)4)41-28(47)18-40-36(54)30(21(5)6)44-35(53)27(16-23-11-9-8-10-12-23)43-37(55)31(22(7)46)45-33(51)24(38)17-29(48)49/h8-12,19-22,24-27,30-31,46H,13-18,38H2,1-7H3,(H2,39,50)(H,40,54)(H,41,47)(H,42,52)(H,43,55)(H,44,53)(H,45,51)(H,48,49)/t22-,24+,25+,26+,27+,30+,31+/m1/s1
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n/an/a 30.9n/an/an/an/an/an/a



Creighton University School of Medicine

Curated by ChEMBL


Assay Description
Inhibitory activity against human Tachykinin receptor 2


J Med Chem 42: 3004-7 (1999)


Article DOI: 10.1021/jm9807151
BindingDB Entry DOI: 10.7270/Q2154HQS
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(Homo sapiens (Human))
BDBM50079412
PNG
((NKB)Asp-Met-His-Asp-Phe-Phe-Val-Gly-Leu-Met-NH2 |...)
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)NC(=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/C55H79N13O14S2/c1-30(2)21-38(50(77)62-36(47(57)74)17-19-83-5)61-43(69)28-59-55(82)46(31(3)4)68-54(81)40(23-33-15-11-8-12-16-33)65-51(78)39(22-32-13-9-7-10-14-32)64-53(80)42(26-45(72)73)67-52(79)41(24-34-27-58-29-60-34)66-49(76)37(18-20-84-6)63-48(75)35(56)25-44(70)71/h7-16,27,29-31,35-42,46H,17-26,28,56H2,1-6H3,(H2,57,74)(H,58,60)(H,59,82)(H,61,69)(H,62,77)(H,63,75)(H,64,80)(H,65,78)(H,66,76)(H,67,79)(H,68,81)(H,70,71)(H,72,73)/t35-,36-,37-,38-,39-,40-,41-,42-,46-/m0/s1
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n/an/a 102n/an/an/an/an/an/a



Creighton University School of Medicine

Curated by ChEMBL


Assay Description
Inhibitory activity against human Tachykinin receptor 2


J Med Chem 42: 3004-7 (1999)


Article DOI: 10.1021/jm9807151
BindingDB Entry DOI: 10.7270/Q2154HQS
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(Homo sapiens (Human))
BDBM50079409
PNG
(Asp-Thr-p-F-Phe-Val-Gly-Leu-Nle-NH2 | CHEMBL103634)
Show SMILES CC(C)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(O)=O)[C@@H](C)O)C(C)C)C(N)=O
Show InChI InChI=1S/C37H59FN8O10/c1-18(2)8-13-25(32(40)51)43-34(53)26(14-19(3)4)42-28(48)17-41-36(55)30(20(5)6)45-35(54)27(15-22-9-11-23(38)12-10-22)44-37(56)31(21(7)47)46-33(52)24(39)16-29(49)50/h9-12,18-21,24-27,30-31,47H,8,13-17,39H2,1-7H3,(H2,40,51)(H,41,55)(H,42,48)(H,43,53)(H,44,56)(H,45,54)(H,46,52)(H,49,50)/t21-,24+,25+,26+,27+,30+,31+/m1/s1
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n/an/a 107n/an/an/an/an/an/a



Creighton University School of Medicine

Curated by ChEMBL


Assay Description
Inhibitory activity against human Tachykinin receptor 2


J Med Chem 42: 3004-7 (1999)


Article DOI: 10.1021/jm9807151
BindingDB Entry DOI: 10.7270/Q2154HQS
More data for this
Ligand-Target Pair
Neurokinin 2 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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n/an/a 245n/an/an/an/an/an/a



Creighton University School of Medicine

Curated by ChEMBL


Assay Description
Inhibitory activity against human Tachykinin receptor 2


J Med Chem 42: 3004-7 (1999)


Article DOI: 10.1021/jm9807151
BindingDB Entry DOI: 10.7270/Q2154HQS
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(Homo sapiens (Human))
BDBM50079408
PNG
(Asp-Thr-p-NH2-Phe-Val-Gly-Leu-Nle-NH2 | CHEMBL1039...)
Show SMILES CC(C)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(O)=O)[C@@H](C)O)C(C)C)C(N)=O
Show InChI InChI=1S/C37H61N9O10/c1-18(2)8-13-25(32(40)51)43-34(53)26(14-19(3)4)42-28(48)17-41-36(55)30(20(5)6)45-35(54)27(15-22-9-11-23(38)12-10-22)44-37(56)31(21(7)47)46-33(52)24(39)16-29(49)50/h9-12,18-21,24-27,30-31,47H,8,13-17,38-39H2,1-7H3,(H2,40,51)(H,41,55)(H,42,48)(H,43,53)(H,44,56)(H,45,54)(H,46,52)(H,49,50)/t21-,24+,25+,26+,27+,30+,31+/m1/s1
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n/an/a 372n/an/an/an/an/an/a



Creighton University School of Medicine

Curated by ChEMBL


Assay Description
Inhibitory activity against human Tachykinin receptor 2


J Med Chem 42: 3004-7 (1999)


Article DOI: 10.1021/jm9807151
BindingDB Entry DOI: 10.7270/Q2154HQS
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(Homo sapiens (Human))
BDBM50079410
PNG
(Asp-Thr-p-Cl-Phe-Val-Gly-Leu-Nle-NH2 | CHEMBL10212...)
Show SMILES CC(C)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(O)=O)[C@@H](C)O)C(C)C)C(N)=O
Show InChI InChI=1S/C37H59ClN8O10/c1-18(2)8-13-25(32(40)51)43-34(53)26(14-19(3)4)42-28(48)17-41-36(55)30(20(5)6)45-35(54)27(15-22-9-11-23(38)12-10-22)44-37(56)31(21(7)47)46-33(52)24(39)16-29(49)50/h9-12,18-21,24-27,30-31,47H,8,13-17,39H2,1-7H3,(H2,40,51)(H,41,55)(H,42,48)(H,43,53)(H,44,56)(H,45,54)(H,46,52)(H,49,50)/t21-,24+,25+,26+,27+,30+,31+/m1/s1
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n/an/a 3.47E+3n/an/an/an/an/an/a



Creighton University School of Medicine

Curated by ChEMBL


Assay Description
Inhibitory activity against human Tachykinin receptor 2


J Med Chem 42: 3004-7 (1999)


Article DOI: 10.1021/jm9807151
BindingDB Entry DOI: 10.7270/Q2154HQS
More data for this
Ligand-Target Pair