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Compile Data Set for Download or QSAR

Found 17 hits of ec50 data for polymerid = 2103,2104,49000779   
Target
(Institution)
LigandTarget
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
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50413782
PNG
(CHEMBL1627325)
Show SMILES CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(O)=O
Show InChI InChI=1S/C97H163N31O28S/c1-50(2)73(126-93(154)76(97(6,7)8)128-88(149)66(44-70(103)135)122-81(142)61(32-23-40-109-96(106)107)118-86(147)64(120-78(139)56(101)47-129)42-54-24-12-10-13-25-54)90(151)110-46-72(137)125-74(52(4)132)91(152)111-45-71(136)113-63(35-41-157-9)84(145)115-58(29-17-20-37-99)80(141)116-59(30-18-21-38-100)85(146)127-75(53(5)133)92(153)123-67(48-130)89(150)121-65(43-55-26-14-11-15-27-55)87(148)119-62(33-34-69(102)134)83(144)117-60(31-22-39-108-95(104)105)79(140)112-51(3)77(138)114-57(28-16-19-36-98)82(143)124-68(49-131)94(155)156/h10-15,24-27,50-53,56-68,73-76,129-133H,16-23,28-49,98-101H2,1-9H3,(H2,102,134)(H2,103,135)(H,110,151)(H,111,152)(H,112,140)(H,113,136)(H,114,138)(H,115,145)(H,116,141)(H,117,144)(H,118,147)(H,119,148)(H,120,139)(H,121,150)(H,122,142)(H,123,153)(H,124,143)(H,125,137)(H,126,154)(H,127,146)(H,128,149)(H,155,156)(H4,104,105,108)(H4,106,107,109)/t51-,52+,53+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-,76-/m0/s1
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n/an/an/an/a 0.0490n/an/an/an/a



National Institute of Neuroscienc

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NK1 receptor expressed in CHO cells assessed as inhibition of NPS-induced intracellular calcium mobilization


Citation and Details
More data for this
Ligand-Target Pair
Neurokinin 1 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/an/an/a 0.0575n/an/an/an/a



National Institute of Neuroscienc

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NK1 receptor expressed in CHO cells assessed as inhibition of NPS-induced intracellular calcium mobilization


Citation and Details
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50087851
PNG
(CHEMBL384518 | LysProSerProAspArgPheTyrGlyLeuMet)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(N)=O
Show InChI InChI=1S/C60H92N16O15S/c1-34(2)28-41(53(85)69-39(50(63)82)22-27-92-3)68-48(79)32-67-51(83)42(30-36-18-20-37(78)21-19-36)71-54(86)43(29-35-12-5-4-6-13-35)72-52(84)40(15-9-24-66-60(64)65)70-55(87)44(31-49(80)81)73-56(88)47-17-11-26-76(47)59(91)45(33-77)74-57(89)46-16-10-25-75(46)58(90)38(62)14-7-8-23-61/h4-6,12-13,18-21,34,38-47,77-78H,7-11,14-17,22-33,61-62H2,1-3H3,(H2,63,82)(H,67,83)(H,68,79)(H,69,85)(H,70,87)(H,71,86)(H,72,84)(H,73,88)(H,74,89)(H,80,81)(H4,64,65,66)/t38-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
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n/an/an/an/a 0.600n/an/an/an/a



Marshall University School of Medicine and Huntington VA Medical Center

Curated by ChEMBL


Assay Description
SP-induced [Ca2+] mobilization in CHO cells expressing human Tachykinin receptor 1


J Med Chem 43: 1741-53 (2000)

More data for this
Ligand-Target Pair
Neurokinin 1 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/an/an/a 0.600n/an/an/an/a



F. Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Agonist activity at wild type human NK1 receptor expressed in HEK293 cells assessed as increase in [3H]IP accumulation after 20 mins


Citation and Details
More data for this
Ligand-Target Pair
Neurokinin 1 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/an/an/a 0.600n/an/an/an/a



Marshall University School of Medicine and Huntington VA Medical Center

Curated by ChEMBL


Assay Description
SP-induced [Ca2+] mobilization in CHO cells expressing human Tachykinin receptor 1


J Med Chem 43: 1741-53 (2000)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50087851
PNG
(CHEMBL384518 | LysProSerProAspArgPheTyrGlyLeuMet)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(N)=O
Show InChI InChI=1S/C60H92N16O15S/c1-34(2)28-41(53(85)69-39(50(63)82)22-27-92-3)68-48(79)32-67-51(83)42(30-36-18-20-37(78)21-19-36)71-54(86)43(29-35-12-5-4-6-13-35)72-52(84)40(15-9-24-66-60(64)65)70-55(87)44(31-49(80)81)73-56(88)47-17-11-26-76(47)59(91)45(33-77)74-57(89)46-16-10-25-75(46)58(90)38(62)14-7-8-23-61/h4-6,12-13,18-21,34,38-47,77-78H,7-11,14-17,22-33,61-62H2,1-3H3,(H2,63,82)(H,67,83)(H,68,79)(H,69,85)(H,70,87)(H,71,86)(H,72,84)(H,73,88)(H,74,89)(H,80,81)(H4,64,65,66)/t38-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
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n/an/an/an/a 0.600n/an/an/an/a



Marshall University School of Medicine and Huntington VA Medical Center

Curated by ChEMBL


Assay Description
Agonist activity at bfSPR to produce increase in intracellular [Ca2+]


J Med Chem 43: 1741-53 (2000)

More data for this
Ligand-Target Pair
Neurokinin 1 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/an/an/a 1n/an/an/an/a



Marshall University School of Medicine and Huntington VA Medical Center

Curated by ChEMBL


Assay Description
Agonist activity at bfSPR to produce increase in intracellular [Ca2+]


J Med Chem 43: 1741-53 (2000)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50030211
PNG
((S)-2-{2-[(2R,5S,8R)-5,8-Dibenzyl-2-(3-guanidino-p...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN1CCCNC(=O)CCCCC(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O)C(N)=O
Show InChI InChI=1S/C46H69N11O8S/c1-30(2)26-35(43(63)54-33(41(47)61)21-25-66-3)53-40(60)29-57-24-13-23-50-38(58)19-10-11-20-39(59)52-34(18-12-22-51-46(48)49)42(62)55-36(27-31-14-6-4-7-15-31)44(64)56-37(45(57)65)28-32-16-8-5-9-17-32/h4-9,14-17,30,33-37H,10-13,18-29H2,1-3H3,(H2,47,61)(H,50,58)(H,52,59)(H,53,60)(H,54,63)(H,55,62)(H,56,64)(H4,48,49,51)/t33-,34+,35-,36-,37+/m0/s1
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n/an/an/an/a 5n/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Tested for the biological activity and selectivity against NK-1 receptor


J Med Chem 37: 2145-52 (1994)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50030213
PNG
((S)-2-{2-[(2R,5S,8R)-5,8-Dibenzyl-2-(3-guanidino-p...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN1CCCNC(=O)CCCC(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O)C(N)=O
Show InChI InChI=1S/C45H67N11O8S/c1-29(2)25-34(42(62)53-32(40(46)60)20-24-65-3)52-39(59)28-56-23-12-22-49-37(57)18-10-19-38(58)51-33(17-11-21-50-45(47)48)41(61)54-35(26-30-13-6-4-7-14-30)43(63)55-36(44(56)64)27-31-15-8-5-9-16-31/h4-9,13-16,29,32-36H,10-12,17-28H2,1-3H3,(H2,46,60)(H,49,57)(H,51,58)(H,52,59)(H,53,62)(H,54,61)(H,55,63)(H4,47,48,50)/t32-,33+,34-,35-,36+/m0/s1
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n/an/an/an/a 11n/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Tested for the biological activity and selectivity against NK-1 receptor


J Med Chem 37: 2145-52 (1994)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50087852
PNG
(CHEMBL263185 | His-Asn-Pro-Ala-Ser-Phe-Ile-Gly-Leu...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O
Show InChI InChI=1S/C49H76N14O12S/c1-7-27(4)40(48(74)54-23-39(66)57-33(18-26(2)3)44(70)58-32(41(52)67)15-17-76-6)62-45(71)34(19-29-12-9-8-10-13-29)59-46(72)36(24-64)61-42(68)28(5)56-47(73)37-14-11-16-63(37)49(75)35(21-38(51)65)60-43(69)31(50)20-30-22-53-25-55-30/h8-10,12-13,22,25-28,31-37,40,64H,7,11,14-21,23-24,50H2,1-6H3,(H2,51,65)(H2,52,67)(H,53,55)(H,54,74)(H,56,73)(H,57,66)(H,58,70)(H,59,72)(H,60,69)(H,61,68)(H,62,71)/t27-,28-,31-,32-,33-,34-,35-,36-,37-,40-/m0/s1
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n/an/an/an/a 13.5n/an/an/an/a



Marshall University School of Medicine and Huntington VA Medical Center

Curated by ChEMBL


Assay Description
Agonist activity at bfSPR to produce increase in intracellular [Ca2+]


J Med Chem 43: 1741-53 (2000)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50087850
PNG
(CHEMBL415159 | TyrLysSerAspSerPheTyrGlyLeuMet)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C56H80N12O16S/c1-31(2)23-40(52(80)62-38(48(59)76)20-22-85-3)61-46(73)28-60-50(78)41(26-34-14-18-36(72)19-15-34)64-53(81)42(25-32-9-5-4-6-10-32)65-55(83)45(30-70)68-54(82)43(27-47(74)75)66-56(84)44(29-69)67-51(79)39(11-7-8-21-57)63-49(77)37(58)24-33-12-16-35(71)17-13-33/h4-6,9-10,12-19,31,37-45,69-72H,7-8,11,20-30,57-58H2,1-3H3,(H2,59,76)(H,60,78)(H,61,73)(H,62,80)(H,63,77)(H,64,81)(H,65,83)(H,66,84)(H,67,79)(H,68,82)(H,74,75)/t37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1
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n/an/an/an/a 14n/an/an/an/a



Marshall University School of Medicine and Huntington VA Medical Center

Curated by ChEMBL


Assay Description
Agonist activity at bfSPR to produce increase in intracellular [Ca2+]


J Med Chem 43: 1741-53 (2000)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50087852
PNG
(CHEMBL263185 | His-Asn-Pro-Ala-Ser-Phe-Ile-Gly-Leu...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O
Show InChI InChI=1S/C49H76N14O12S/c1-7-27(4)40(48(74)54-23-39(66)57-33(18-26(2)3)44(70)58-32(41(52)67)15-17-76-6)62-45(71)34(19-29-12-9-8-10-13-29)59-46(72)36(24-64)61-42(68)28(5)56-47(73)37-14-11-16-63(37)49(75)35(21-38(51)65)60-43(69)31(50)20-30-22-53-25-55-30/h8-10,12-13,22,25-28,31-37,40,64H,7,11,14-21,23-24,50H2,1-6H3,(H2,51,65)(H2,52,67)(H,53,55)(H,54,74)(H,56,73)(H,57,66)(H,58,70)(H,59,72)(H,60,69)(H,61,68)(H,62,71)/t27-,28-,31-,32-,33-,34-,35-,36-,37-,40-/m0/s1
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n/an/an/an/a 14n/an/an/an/a



Marshall University School of Medicine and Huntington VA Medical Center

Curated by ChEMBL


Assay Description
SP-induced [Ca2+] mobilization in CHO cells expressing human Tachykinin receptor 1


J Med Chem 43: 1741-53 (2000)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50087850
PNG
(CHEMBL415159 | TyrLysSerAspSerPheTyrGlyLeuMet)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C56H80N12O16S/c1-31(2)23-40(52(80)62-38(48(59)76)20-22-85-3)61-46(73)28-60-50(78)41(26-34-14-18-36(72)19-15-34)64-53(81)42(25-32-9-5-4-6-10-32)65-55(83)45(30-70)68-54(82)43(27-47(74)75)66-56(84)44(29-69)67-51(79)39(11-7-8-21-57)63-49(77)37(58)24-33-12-16-35(71)17-13-33/h4-6,9-10,12-19,31,37-45,69-72H,7-8,11,20-30,57-58H2,1-3H3,(H2,59,76)(H,60,78)(H,61,73)(H,62,80)(H,63,77)(H,64,81)(H,65,83)(H,66,84)(H,67,79)(H,68,82)(H,74,75)/t37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1
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n/an/an/an/a 14n/an/an/an/a



Marshall University School of Medicine and Huntington VA Medical Center

Curated by ChEMBL


Assay Description
SP-induced [Ca2+] mobilization in CHO cells expressing human Tachykinin receptor 1


J Med Chem 43: 1741-53 (2000)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50140771
PNG
(((2R,3R)-2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl...)
Show SMILES Ic1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C27H29IN2/c28-24-14-8-7-13-23(24)19-29-26-22-15-17-30(18-16-22)27(26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,22,25-27,29H,15-19H2/t26-,27-/m1/s1
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n/an/an/an/a 24.4n/an/an/an/a



Tom's of Maine

Curated by ChEMBL


Assay Description
Displacement of [3H]SR140333 from human recombinant NK1 receptor expressed in CHO cells


Citation and Details
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50030212
PNG
((S)-2-{2-[(2R,5S,8R)-5,8-Dibenzyl-2-(3-guanidino-p...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN1CCCNC(=O)CCC(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O)C(N)=O
Show InChI InChI=1S/C44H65N11O8S/c1-28(2)24-33(41(61)52-31(39(45)59)19-23-64-3)51-38(58)27-55-22-11-21-48-36(56)17-18-37(57)50-32(16-10-20-49-44(46)47)40(60)53-34(25-29-12-6-4-7-13-29)42(62)54-35(43(55)63)26-30-14-8-5-9-15-30/h4-9,12-15,28,31-35H,10-11,16-27H2,1-3H3,(H2,45,59)(H,48,56)(H,50,57)(H,51,58)(H,52,61)(H,53,60)(H,54,62)(H4,46,47,49)/t31-,32+,33-,34-,35+/m0/s1
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n/an/an/an/a 180n/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Tested for the biological activity and selectivity against NK-1 receptor


J Med Chem 37: 2145-52 (1994)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50030214
PNG
((S)-2-{2-[(6R,9S,12R)-6,9-Dibenzyl-12-(3-guanidino...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN1CCNC(=O)CCC(=O)NCC(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O)C(N)=O
Show InChI InChI=1S/C45H66N12O9S/c1-28(2)23-33(42(64)54-31(40(46)62)18-22-67-3)53-39(61)27-57-21-20-49-36(58)16-17-37(59)51-26-38(60)52-32(15-10-19-50-45(47)48)41(63)55-34(24-29-11-6-4-7-12-29)43(65)56-35(44(57)66)25-30-13-8-5-9-14-30/h4-9,11-14,28,31-35H,10,15-27H2,1-3H3,(H2,46,62)(H,49,58)(H,51,59)(H,52,60)(H,53,61)(H,54,64)(H,55,63)(H,56,65)(H4,47,48,50)/t31-,32+,33-,34-,35+/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Tested for the biological activity and selectivity against NK-1 receptor


J Med Chem 37: 2145-52 (1994)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50261729
PNG
(6-chloro-3-(4-(3-(2-chloro-4-fluorophenyl)-1,2,4-o...)
Show SMILES Fc1ccc(-c2noc(n2)C2CCN(CC2)c2cnc3ccc(Cl)cc3c2)c(Cl)c1
Show InChI InChI=1S/C22H17Cl2FN4O/c23-15-1-4-20-14(9-15)10-17(12-26-20)29-7-5-13(6-8-29)22-27-21(28-30-22)18-3-2-16(25)11-19(18)24/h1-4,9-13H,5-8H2
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n/an/an/an/a>5.00E+4n/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Agonist activity at NK1 receptor (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair