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PubMed code 1373191

Compile data set for download or QSAR
Found 15 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
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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n/an/a 0.120n/an/an/an/an/an/a



Rochester

Curated by ChEMBL


Assay Description
Inhibition of Tachykinin receptor 1 of rat forebrain tissue


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


(Rattus norvegicus (rat))
BDBM50002461
PNG
(10-Ethyl-1-[2-(3-ethyl-3H-benzothiazol-2-ylidene)-...)
Show SMILES CCN1\C(Sc2ccccc12)=C/C=C1CC(C)[n+]2c1n(CC)c1cc3ccccc3cc21
Show InChI InChI=1S/C28H28N3S/c1-4-29-23-12-8-9-13-26(23)32-27(29)15-14-22-16-19(3)31-25-18-21-11-7-6-10-20(21)17-24(25)30(5-2)28(22)31/h6-15,17-19H,4-5,16H2,1-3H3/q+1
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n/an/a 180n/an/an/an/an/an/a



Rochester

Curated by ChEMBL


Assay Description
Inhibition of Tachykinin receptor 1 of rat forebrain tissue


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


(Rattus norvegicus (rat))
BDBM50002464
PNG
(10-Ethyl-1-[2-(1,1,3-trimethyl-1,3-dihydro-benzo[e...)
Show SMILES CCn1c2C(CC(C)[n+]2c2cc3ccccc3cc12)=C\C=C1/N(C)c2ccc3ccccc3c2C1(C)C
Show InChI InChI=1S/C34H34N3/c1-6-36-29-20-24-12-7-8-13-25(24)21-30(29)37-22(2)19-26(33(36)37)16-18-31-34(3,4)32-27-14-10-9-11-23(27)15-17-28(32)35(31)5/h7-18,20-22H,6,19H2,1-5H3/q+1
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n/an/a 310n/an/an/an/an/an/a



Rochester

Curated by ChEMBL


Assay Description
Inhibition of Tachykinin receptor 1 of rat forebrain tissue


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


(Rattus norvegicus (rat))
BDBM50002460
PNG
(1,3-Diethyl-2-[3-(3-ethyl-3H-benzooxazol-2-ylidene...)
Show SMILES CCN1\C(Oc2ccccc12)=C/C=C/c1n(CC)c2cc3ccccc3cc2[n+]1CC
Show InChI InChI=1S/C27H28N3O/c1-4-28-23-18-20-12-7-8-13-21(20)19-24(23)29(5-2)26(28)16-11-17-27-30(6-3)22-14-9-10-15-25(22)31-27/h7-19H,4-6H2,1-3H3/q+1
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n/an/a 310n/an/an/an/an/an/a



Rochester

Curated by ChEMBL


Assay Description
Inhibition of Tachykinin receptor 1 of rat forebrain tissue


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


(Rattus norvegicus (rat))
BDBM50002456
PNG
(1,3-Diethyl-2-[3-(3-ethyl-3H-benzothiazol-2-yliden...)
Show SMILES CCN1\C(Sc2ccccc12)=C/C=C/c1n(CC)c2cc3ccccc3cc2[n+]1CC
Show InChI InChI=1S/C27H28N3S/c1-4-28-23-18-20-12-7-8-13-21(20)19-24(23)29(5-2)26(28)16-11-17-27-30(6-3)22-14-9-10-15-25(22)31-27/h7-19H,4-6H2,1-3H3/q+1
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n/an/a 320n/an/an/an/an/an/a



Rochester

Curated by ChEMBL


Assay Description
Inhibition of Tachykinin receptor 1 of rat forebrain tissue


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


(Rattus norvegicus (rat))
BDBM50002459
PNG
(1,3-Diethyl-2-[3-(1-ethyl-3,3-dimethyl-1,3-dihydro...)
Show SMILES CCN1\C(=C/C=C/c2n(CC)c3cc4ccccc4cc3[n+]2CC)C(C)(C)c2ccccc12
Show InChI InChI=1S/C30H34N3/c1-6-31-25-17-12-11-16-24(25)30(4,5)28(31)18-13-19-29-32(7-2)26-20-22-14-9-10-15-23(22)21-27(26)33(29)8-3/h9-21H,6-8H2,1-5H3/q+1
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n/an/a 360n/an/an/an/an/an/a



Rochester

Curated by ChEMBL


Assay Description
Inhibition of Tachykinin receptor 1 of rat forebrain tissue


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


(Rattus norvegicus (rat))
BDBM50002458
PNG
(1,3-Diethyl-2-[3-(1,3,3-trimethyl-1,3-dihydro-indo...)
Show SMILES CCn1c(\C=C\C=C2/N(C)c3ccccc3C2(C)C)[n+](CC)c2cc3ccccc3cc12
Show InChI InChI=1S/C29H32N3/c1-6-31-25-19-21-13-8-9-14-22(21)20-26(25)32(7-2)28(31)18-12-17-27-29(3,4)23-15-10-11-16-24(23)30(27)5/h8-20H,6-7H2,1-5H3/q+1
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n/an/a 390n/an/an/an/an/an/a



Rochester

Curated by ChEMBL


Assay Description
Inhibition of Tachykinin receptor 1 of rat forebrain tissue


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


(Rattus norvegicus (rat))
BDBM50002457
PNG
(1-(2-Acetoxy-ethyl)-3-ethyl-2-[3-(1,3,3-trimethyl-...)
Show SMILES CCn1c(\C=C\C=C2/N(C)c3ccccc3C2(C)C)[n+](CCOC(C)=O)c2cc3ccccc3cc12
Show InChI InChI=1S/C31H34N3O2/c1-6-33-27-20-23-12-7-8-13-24(23)21-28(27)34(18-19-36-22(2)35)30(33)17-11-16-29-31(3,4)25-14-9-10-15-26(25)32(29)5/h7-17,20-21H,6,18-19H2,1-5H3/q+1
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n/an/a 410n/an/an/an/an/an/a



Rochester

Curated by ChEMBL


Assay Description
Inhibition of Tachykinin receptor 1 of rat forebrain tissue


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


(Rattus norvegicus (rat))
BDBM50002452
PNG
(3-Ethyl-1-(2-hydroxy-ethyl)-2-[3-(1,3,3-trimethyl-...)
Show SMILES CCn1c(\C=C\C=C2/N(C)c3ccccc3C2(C)C)[n+](CCO)c2cc3ccccc3cc12
Show InChI InChI=1S/C29H32N3O/c1-5-31-25-19-21-11-6-7-12-22(21)20-26(25)32(17-18-33)28(31)16-10-15-27-29(2,3)23-13-8-9-14-24(23)30(27)4/h6-16,19-20,33H,5,17-18H2,1-4H3/q+1
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n/an/a 450n/an/an/an/an/an/a



Rochester

Curated by ChEMBL


Assay Description
Inhibition of Tachykinin receptor 1 of rat forebrain tissue


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


(Rattus norvegicus (rat))
BDBM50002454
PNG
(CHEMBL386306 | D-Lys(Nicotinoyl)-Pro(3-Pyridyl)-Al...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C(Cl)C(Cl)CN1C(=O)[C@H](C)NC(=O)[C@@H]1C(CCN1C(=O)[C@H](CCCCN)NC(=O)c1cccnc1)c1cccnc1)C(O)=O
Show InChI InChI=1S/C86H103Cl2N17O14/c1-5-6-29-64(86(118)119)97-76(108)65(38-49(2)3)98-79(111)68(41-55-46-93-61-30-15-13-27-57(55)61)100-77(109)66(39-51-21-9-7-10-22-51)99-80(112)69(42-56-47-94-62-31-16-14-28-58(56)62)101-81(113)70(43-71(90)106)102-78(110)67(40-52-23-11-8-12-24-52)103-83(115)74-72(88)60(87)48-105(74)84(116)50(4)95-82(114)73-59(53-25-19-35-91-44-53)33-37-104(73)85(117)63(32-17-18-34-89)96-75(107)54-26-20-36-92-45-54/h7-16,19-28,30-31,35-36,44-47,49-50,59-60,63-70,72-74,93-94H,5-6,17-18,29,32-34,37-43,48,89H2,1-4H3,(H2,90,106)(H,95,114)(H,96,107)(H,97,108)(H,98,111)(H,99,112)(H,100,109)(H,101,113)(H,102,110)(H,103,115)(H,118,119)/t50-,59?,60?,63-,64-,65-,66-,67-,68-,69-,70-,72?,73-,74-/m0/s1
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n/an/a 500n/an/an/an/an/an/a



Rochester

Curated by ChEMBL


Assay Description
Inhibition of Tachykinin receptor 1 of rat forebrain tissue


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


(Rattus norvegicus (rat))
BDBM50002462
PNG
(1,3-Diethyl-2-[3-(1,3,3-trimethyl-1,3-dihydro-indo...)
Show SMILES CCn1c(\C=C\C=C2/N(C)c3ccccc3C2(C)C)[n+](CC)c2nc3ccccc3nc12
Show InChI InChI=1S/C27H30N5/c1-6-31-24(32(7-2)26-25(31)28-20-14-9-10-15-21(20)29-26)18-12-17-23-27(3,4)19-13-8-11-16-22(19)30(23)5/h8-18H,6-7H2,1-5H3/q+1
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n/an/a 510n/an/an/an/an/an/a



Rochester

Curated by ChEMBL


Assay Description
Inhibition of Tachykinin receptor 1 of rat forebrain tissue


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


(Rattus norvegicus (rat))
BDBM50002455
PNG
(10-Ethyl-1-[2-(1,3,3-trimethyl-1,3-dihydro-indol-2...)
Show SMILES CCn1c2C(CC[n+]2c2cc3ccccc3cc12)=C\C=C1/N(C)c2ccccc2C1(C)C
Show InChI InChI=1S/C29H30N3/c1-5-31-25-18-21-10-6-7-11-22(21)19-26(25)32-17-16-20(28(31)32)14-15-27-29(2,3)23-12-8-9-13-24(23)30(27)4/h6-15,18-19H,5,16-17H2,1-4H3/q+1
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n/an/a 790n/an/an/an/an/an/a



Rochester

Curated by ChEMBL


Assay Description
Inhibition of Tachykinin receptor 1 of rat forebrain tissue


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


(Rattus norvegicus (rat))
BDBM50002451
PNG
(5-Ethyl-4-[2-(3-ethyl-3H-benzothiazol-2-ylidene)-e...)
Show SMILES CCN1\C(Sc2ccccc12)=C/C=C1\CCC[n+]2c1n(CC)c1cc3ccccc3cc21
Show InChI InChI=1S/C28H28N3S/c1-3-29-23-13-7-8-14-26(23)32-27(29)16-15-20-12-9-17-31-25-19-22-11-6-5-10-21(22)18-24(25)30(4-2)28(20)31/h5-8,10-11,13-16,18-19H,3-4,9,12,17H2,1-2H3/q+1
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n/an/a 1.30E+3n/an/an/an/an/an/a



Rochester

Curated by ChEMBL


Assay Description
Inhibition of Tachykinin receptor 1 of rat forebrain tissue


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


(Rattus norvegicus (rat))
BDBM50002463
PNG
(1,3-Diethyl-2-[3-(1-methyl-1H-benzo[cd]indol-2-yli...)
Show SMILES CCn1c(\C=C\C=c2/n(C)c3cccc4cccc2c34)[n+](CC)c2cc3ccccc3cc12
Show InChI InChI=1S/C30H28N3/c1-4-32-27-19-22-11-6-7-12-23(22)20-28(27)33(5-2)29(32)18-10-16-25-24-15-8-13-21-14-9-17-26(30(21)24)31(25)3/h6-20H,4-5H2,1-3H3/q+1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Rochester

Curated by ChEMBL


Assay Description
Inhibition of Tachykinin receptor 1 of rat forebrain tissue


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


(Rattus norvegicus (rat))
BDBM50002453
PNG
(10-Ethyl-1-[2-(3-ethyl-3H-benzooxazol-2-ylidene)-e...)
Show SMILES CCN1\C(Oc2ccccc12)=C/C=C1CC[n+]2c1n(CC)c1cc3ccccc3cc21
Show InChI InChI=1S/C27H26N3O/c1-3-28-22-11-7-8-12-25(22)31-26(28)14-13-19-15-16-30-24-18-21-10-6-5-9-20(21)17-23(24)29(4-2)27(19)30/h5-14,17-18H,3-4,15-16H2,1-2H3/q+1
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n/an/a 4.20E+3n/an/an/an/an/an/a



Rochester

Curated by ChEMBL


Assay Description
Inhibition of Tachykinin receptor 1 of rat forebrain tissue


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%