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Compile Data Set for Download or QSAR

Found 37 hits Enz. Inhib. hit(s) with all data for entry = 50008203   
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-K receptor


(Homo sapiens (Human))
BDBM50071484
PNG
(CHEMBL308148 | N-[(R)-4-(4-Acetylamino-4-phenyl-pi...)
Show SMILES CN(C[C@@H](CCN1CCC(CC1)(NC(C)=O)c1ccccc1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
Show InChI InChI=1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)/t26-/m1/s1
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n/an/a 0.130n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cloned human NK2 (Neurokinin 2) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined


Bioorg Med Chem Lett 8: 2259-62 (1999)


BindingDB Entry DOI: 10.7270/Q2Z31XTN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50071486
PNG
(3,5-di(trifluoromethyl)benzyl 3-(1H-3-indolyl)-2-[...)
Show SMILES CSN1CC2(CCN(CC2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2ccccc12
Show InChI InChI=1S/C34H32F6N4O3S/c1-48-44-20-32(26-7-3-5-9-29(26)44)10-12-43(13-11-32)31(46)42-28(16-22-18-41-27-8-4-2-6-25(22)27)30(45)47-19-21-14-23(33(35,36)37)17-24(15-21)34(38,39)40/h2-9,14-15,17-18,28,41H,10-13,16,19-20H2,1H3,(H,42,46)/t28-/m0/s1
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n/an/a 0.580n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cloned human NK1 (Neurokinin 1) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined


Bioorg Med Chem Lett 8: 2259-62 (1999)


BindingDB Entry DOI: 10.7270/Q2Z31XTN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50071483
PNG
(1'N-[1-[3,5-di(trifluoromethyl)benzyl(methyl)carba...)
Show SMILES CSN1CC2(CCN(CC2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2ccccc12
Show InChI InChI=1S/C35H35F6N5O2S/c1-44(20-22-15-24(34(36,37)38)18-25(16-22)35(39,40)41)31(47)29(17-23-19-42-28-9-5-3-7-26(23)28)43-32(48)45-13-11-33(12-14-45)21-46(49-2)30-10-6-4-8-27(30)33/h3-10,15-16,18-19,29,42H,11-14,17,20-21H2,1-2H3,(H,43,48)/t29-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cloned human NK1 (Neurokinin 1) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined


Bioorg Med Chem Lett 8: 2259-62 (1999)


BindingDB Entry DOI: 10.7270/Q2Z31XTN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM21016
PNG
(CHEMBL22870 | L 732138 | L-732,138 | L732138 | N-a...)
Show SMILES CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C22H18F6N2O3/c1-12(31)30-19(8-14-10-29-18-5-3-2-4-17(14)18)20(32)33-11-13-6-15(21(23,24)25)9-16(7-13)22(26,27)28/h2-7,9-10,19,29H,8,11H2,1H3,(H,30,31)/t19-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cloned human NK1 (Neurokinin 1) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined


Bioorg Med Chem Lett 8: 2259-62 (1999)


BindingDB Entry DOI: 10.7270/Q2Z31XTN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50071473
PNG
(1'N-[1-[3,5-dimethylbenzyl(methyl)carbamoyl]-2-(1H...)
Show SMILES CSN1CC2(CCN(CC2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)Cc2cc(C)cc(C)c2)c2ccccc12
Show InChI InChI=1S/C35H41N5O2S/c1-24-17-25(2)19-26(18-24)22-38(3)33(41)31(20-27-21-36-30-11-7-5-9-28(27)30)37-34(42)39-15-13-35(14-16-39)23-40(43-4)32-12-8-6-10-29(32)35/h5-12,17-19,21,31,36H,13-16,20,22-23H2,1-4H3,(H,37,42)/t31-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cloned human NK1 (Neurokinin 1) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined


Bioorg Med Chem Lett 8: 2259-62 (1999)


BindingDB Entry DOI: 10.7270/Q2Z31XTN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50071475
PNG
(1'N-[1-benzyl(methyl)carbamoyl-2-(1H-3-indolyl)-(1...)
Show SMILES CSN1CC2(CCN(CC2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C33H37N5O2S/c1-36(22-24-10-4-3-5-11-24)31(39)29(20-25-21-34-28-14-8-6-12-26(25)28)35-32(40)37-18-16-33(17-19-37)23-38(41-2)30-15-9-7-13-27(30)33/h3-15,21,29,34H,16-20,22-23H2,1-2H3,(H,35,40)/t29-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cloned human NK1 (Neurokinin 1) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined


Bioorg Med Chem Lett 8: 2259-62 (1999)


BindingDB Entry DOI: 10.7270/Q2Z31XTN
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50071480
PNG
(1'N-[1-benzylcarbamoyl-2-(1H-3-indolyl)-(1S)-ethyl...)
Show SMILES O=C(NCc1ccccc1)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC2(CCc3ccccc23)CC1
Show InChI InChI=1S/C32H34N4O2/c37-30(34-21-23-8-2-1-3-9-23)29(20-25-22-33-28-13-7-5-11-26(25)28)35-31(38)36-18-16-32(17-19-36)15-14-24-10-4-6-12-27(24)32/h1-13,22,29,33H,14-21H2,(H,34,37)(H,35,38)/t29-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cloned human NK2 (Neurokinin 2) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined


Bioorg Med Chem Lett 8: 2259-62 (1999)


BindingDB Entry DOI: 10.7270/Q2Z31XTN
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50071481
PNG
(1'N-[1-benzyl(methyl)carbamoyl-2-(1H-3-indolyl)-(1...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC2(CC1)C=Cc1ccccc21 |c:35|
Show InChI InChI=1S/C33H34N4O2/c1-36(23-24-9-3-2-4-10-24)31(38)30(21-26-22-34-29-14-8-6-12-27(26)29)35-32(39)37-19-17-33(18-20-37)16-15-25-11-5-7-13-28(25)33/h2-16,22,30,34H,17-21,23H2,1H3,(H,35,39)/t30-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cloned human NK2 (Neurokinin 2) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined


Bioorg Med Chem Lett 8: 2259-62 (1999)


BindingDB Entry DOI: 10.7270/Q2Z31XTN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50071485
PNG
(CHEMBL73097 | benzyl 3-(1H-3-indolyl)-2-[1-methyls...)
Show SMILES CSN1CC2(CCN(CC2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)c2ccccc12
Show InChI InChI=1S/C32H34N4O3S/c1-40-36-22-32(26-12-6-8-14-29(26)36)15-17-35(18-16-32)31(38)34-28(30(37)39-21-23-9-3-2-4-10-23)19-24-20-33-27-13-7-5-11-25(24)27/h2-14,20,28,33H,15-19,21-22H2,1H3,(H,34,38)/t28-/m0/s1
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n/an/a 23n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cloned human NK1 (Neurokinin 1) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined


Bioorg Med Chem Lett 8: 2259-62 (1999)


BindingDB Entry DOI: 10.7270/Q2Z31XTN
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50071475
PNG
(1'N-[1-benzyl(methyl)carbamoyl-2-(1H-3-indolyl)-(1...)
Show SMILES CSN1CC2(CCN(CC2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C33H37N5O2S/c1-36(22-24-10-4-3-5-11-24)31(39)29(20-25-21-34-28-14-8-6-12-26(25)28)35-32(40)37-18-16-33(17-19-37)23-38(41-2)30-15-9-7-13-27(30)33/h3-15,21,29,34H,16-20,22-23H2,1-2H3,(H,35,40)/t29-/m0/s1
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n/an/a 24n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cloned human NK2 (Neurokinin 2) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined


Bioorg Med Chem Lett 8: 2259-62 (1999)


BindingDB Entry DOI: 10.7270/Q2Z31XTN
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50071474
PNG
(1'N-[1-benzyl(methyl)carbamoyl-2-(1H-3-indolyl)-(1...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC2(CCc3ccccc23)CC1
Show InChI InChI=1S/C33H36N4O2/c1-36(23-24-9-3-2-4-10-24)31(38)30(21-26-22-34-29-14-8-6-12-27(26)29)35-32(39)37-19-17-33(18-20-37)16-15-25-11-5-7-13-28(25)33/h2-14,22,30,34H,15-21,23H2,1H3,(H,35,39)/t30-/m0/s1
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n/an/a 27n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cloned human NK2 (Neurokinin 2) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined


Bioorg Med Chem Lett 8: 2259-62 (1999)


BindingDB Entry DOI: 10.7270/Q2Z31XTN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50071474
PNG
(1'N-[1-benzyl(methyl)carbamoyl-2-(1H-3-indolyl)-(1...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC2(CCc3ccccc23)CC1
Show InChI InChI=1S/C33H36N4O2/c1-36(23-24-9-3-2-4-10-24)31(38)30(21-26-22-34-29-14-8-6-12-27(26)29)35-32(39)37-19-17-33(18-20-37)16-15-25-11-5-7-13-28(25)33/h2-14,22,30,34H,15-21,23H2,1H3,(H,35,39)/t30-/m0/s1
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n/an/a 56n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cloned human NK1 (Neurokinin 1) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined


Bioorg Med Chem Lett 8: 2259-62 (1999)


BindingDB Entry DOI: 10.7270/Q2Z31XTN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50071481
PNG
(1'N-[1-benzyl(methyl)carbamoyl-2-(1H-3-indolyl)-(1...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC2(CC1)C=Cc1ccccc21 |c:35|
Show InChI InChI=1S/C33H34N4O2/c1-36(23-24-9-3-2-4-10-24)31(38)30(21-26-22-34-29-14-8-6-12-27(26)29)35-32(39)37-19-17-33(18-20-37)16-15-25-11-5-7-13-28(25)33/h2-16,22,30,34H,17-21,23H2,1H3,(H,35,39)/t30-/m0/s1
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n/an/a 68n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cloned human NK1 (Neurokinin 1) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined


Bioorg Med Chem Lett 8: 2259-62 (1999)


BindingDB Entry DOI: 10.7270/Q2Z31XTN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50071482
PNG
(4-Acetylamino-4-phenyl-piperidine-1-carboxylic aci...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC(CC1)(NC(C)=O)c1ccccc1
Show InChI InChI=1S/C33H37N5O3/c1-24(39)36-33(27-13-7-4-8-14-27)17-19-38(20-18-33)32(41)35-30(21-26-22-34-29-16-10-9-15-28(26)29)31(40)37(2)23-25-11-5-3-6-12-25/h3-16,22,30,34H,17-21,23H2,1-2H3,(H,35,41)(H,36,39)/t30-/m0/s1
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n/an/a 77n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cloned human NK1 (Neurokinin 1) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined


Bioorg Med Chem Lett 8: 2259-62 (1999)


BindingDB Entry DOI: 10.7270/Q2Z31XTN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50030116
PNG
((S)-3-(1H-Indol-3-yl)-2-(3-methyl-ureido)-propioni...)
Show SMILES CNC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C)cc(C)c1
Show InChI InChI=1S/C22H25N3O3/c1-14-8-15(2)10-16(9-14)13-28-21(26)20(25-22(27)23-3)11-17-12-24-19-7-5-4-6-18(17)19/h4-10,12,20,24H,11,13H2,1-3H3,(H2,23,25,27)/t20-/m0/s1
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n/an/a 103n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cloned human NK1 (Neurokinin 1) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined


Bioorg Med Chem Lett 8: 2259-62 (1999)


BindingDB Entry DOI: 10.7270/Q2Z31XTN
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50071478
PNG
(1'N-[1-benzyl(ethyl)carbamoyl-2-(1H-3-indolyl)-(1S...)
Show SMILES CCN(Cc1ccccc1)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC2(CCc3ccccc23)CC1
Show InChI InChI=1S/C34H38N4O2/c1-2-37(24-25-10-4-3-5-11-25)32(39)31(22-27-23-35-30-15-9-7-13-28(27)30)36-33(40)38-20-18-34(19-21-38)17-16-26-12-6-8-14-29(26)34/h3-15,23,31,35H,2,16-22,24H2,1H3,(H,36,40)/t31-/m0/s1
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n/an/a 139n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cloned human NK2 (Neurokinin 2) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined


Bioorg Med Chem Lett 8: 2259-62 (1999)


BindingDB Entry DOI: 10.7270/Q2Z31XTN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50403667
PNG
(CHEMBL2114103)
Show SMILES CSN1CC2(CCN(CC2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C33H37N5O2S/c1-36(22-24-10-4-3-5-11-24)31(39)29(20-25-21-34-28-14-8-6-12-26(25)28)35-32(40)37-18-16-33(17-19-37)23-38(41-2)30-15-9-7-13-27(30)33/h3-15,21,29,34H,16-20,22-23H2,1-2H3,(H,35,40)/t29-/m1/s1
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n/an/a 164n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cloned human NK1 (Neurokinin 1) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined


Bioorg Med Chem Lett 8: 2259-62 (1999)


BindingDB Entry DOI: 10.7270/Q2Z31XTN
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50071479
PNG
(1'N-[1-benzyl(methyl)carbamoyl-3-phenyl-(1S)-propy...)
Show SMILES CSN1CC2(CCN(CC2)C(=O)N[C@@H](CCc2ccccc2)C(=O)N(C)Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C32H38N4O2S/c1-34(23-26-13-7-4-8-14-26)30(37)28(18-17-25-11-5-3-6-12-25)33-31(38)35-21-19-32(20-22-35)24-36(39-2)29-16-10-9-15-27(29)32/h3-16,28H,17-24H2,1-2H3,(H,33,38)/t28-/m0/s1
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n/an/a 166n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cloned human NK2 (Neurokinin 2) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined


Bioorg Med Chem Lett 8: 2259-62 (1999)


BindingDB Entry DOI: 10.7270/Q2Z31XTN
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50071476
PNG
(1'N-[2-(1H-3-indolyl)-1-phenethylcarbamoyl-(1S)-et...)
Show SMILES O=C(NCCc1ccccc1)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC2(CCc3ccccc23)CC1
Show InChI InChI=1S/C33H36N4O2/c38-31(34-19-15-24-8-2-1-3-9-24)30(22-26-23-35-29-13-7-5-11-27(26)29)36-32(39)37-20-17-33(18-21-37)16-14-25-10-4-6-12-28(25)33/h1-13,23,30,35H,14-22H2,(H,34,38)(H,36,39)/t30-/m0/s1
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n/an/a 211n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cloned human NK2 (Neurokinin 2) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined


Bioorg Med Chem Lett 8: 2259-62 (1999)


BindingDB Entry DOI: 10.7270/Q2Z31XTN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50071480
PNG
(1'N-[1-benzylcarbamoyl-2-(1H-3-indolyl)-(1S)-ethyl...)
Show SMILES O=C(NCc1ccccc1)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC2(CCc3ccccc23)CC1
Show InChI InChI=1S/C32H34N4O2/c37-30(34-21-23-8-2-1-3-9-23)29(20-25-22-33-28-13-7-5-11-26(25)28)35-31(38)36-18-16-32(17-19-36)15-14-24-10-4-6-12-27(24)32/h1-13,22,29,33H,14-21H2,(H,34,37)(H,35,38)/t29-/m0/s1
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n/an/a 227n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cloned human NK1 (Neurokinin 1) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined


Bioorg Med Chem Lett 8: 2259-62 (1999)


BindingDB Entry DOI: 10.7270/Q2Z31XTN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50071478
PNG
(1'N-[1-benzyl(ethyl)carbamoyl-2-(1H-3-indolyl)-(1S...)
Show SMILES CCN(Cc1ccccc1)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC2(CCc3ccccc23)CC1
Show InChI InChI=1S/C34H38N4O2/c1-2-37(24-25-10-4-3-5-11-25)32(39)31(22-27-23-35-30-15-9-7-13-28(27)30)36-33(40)38-20-18-34(19-21-38)17-16-26-12-6-8-14-29(26)34/h3-15,23,31,35H,2,16-22,24H2,1H3,(H,36,40)/t31-/m0/s1
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n/an/a 242n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cloned human NK1 (Neurokinin 1) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined


Bioorg Med Chem Lett 8: 2259-62 (1999)


BindingDB Entry DOI: 10.7270/Q2Z31XTN
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50071477
PNG
(1'N-[1-benzyl(methyl)carbamoyl-2-benzyloxy-(1S)-et...)
Show SMILES CSN1CC2(CCN(CC2)C(=O)N[C@@H](COCc2ccccc2)C(=O)N(C)Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C32H38N4O3S/c1-34(21-25-11-5-3-6-12-25)30(37)28(23-39-22-26-13-7-4-8-14-26)33-31(38)35-19-17-32(18-20-35)24-36(40-2)29-16-10-9-15-27(29)32/h3-16,28H,17-24H2,1-2H3,(H,33,38)/t28-/m0/s1
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n/an/a 258n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cloned human NK2 (Neurokinin 2) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined


Bioorg Med Chem Lett 8: 2259-62 (1999)


BindingDB Entry DOI: 10.7270/Q2Z31XTN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50071476
PNG
(1'N-[2-(1H-3-indolyl)-1-phenethylcarbamoyl-(1S)-et...)
Show SMILES O=C(NCCc1ccccc1)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC2(CCc3ccccc23)CC1
Show InChI InChI=1S/C33H36N4O2/c38-31(34-19-15-24-8-2-1-3-9-24)30(22-26-23-35-29-13-7-5-11-27(26)29)36-32(39)37-20-17-33(18-21-37)16-14-25-10-4-6-12-28(25)33/h1-13,23,30,35H,14-22H2,(H,34,38)(H,36,39)/t30-/m0/s1
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n/an/a 332n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cloned human NK1 (Neurokinin 1) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined


Bioorg Med Chem Lett 8: 2259-62 (1999)


BindingDB Entry DOI: 10.7270/Q2Z31XTN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50071477
PNG
(1'N-[1-benzyl(methyl)carbamoyl-2-benzyloxy-(1S)-et...)
Show SMILES CSN1CC2(CCN(CC2)C(=O)N[C@@H](COCc2ccccc2)C(=O)N(C)Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C32H38N4O3S/c1-34(21-25-11-5-3-6-12-25)30(37)28(23-39-22-26-13-7-4-8-14-26)33-31(38)35-19-17-32(18-20-35)24-36(40-2)29-16-10-9-15-27(29)32/h3-16,28H,17-24H2,1-2H3,(H,33,38)/t28-/m0/s1
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n/an/a 480n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cloned human NK1 (Neurokinin 1) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined


Bioorg Med Chem Lett 8: 2259-62 (1999)


BindingDB Entry DOI: 10.7270/Q2Z31XTN
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50403667
PNG
(CHEMBL2114103)
Show SMILES CSN1CC2(CCN(CC2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C33H37N5O2S/c1-36(22-24-10-4-3-5-11-24)31(39)29(20-25-21-34-28-14-8-6-12-26(25)28)35-32(40)37-18-16-33(17-19-37)23-38(41-2)30-15-9-7-13-27(30)33/h3-15,21,29,34H,16-20,22-23H2,1-2H3,(H,35,40)/t29-/m1/s1
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n/an/a 577n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cloned human NK2 (Neurokinin 2) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined


Bioorg Med Chem Lett 8: 2259-62 (1999)


BindingDB Entry DOI: 10.7270/Q2Z31XTN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50071484
PNG
(CHEMBL308148 | N-[(R)-4-(4-Acetylamino-4-phenyl-pi...)
Show SMILES CN(C[C@@H](CCN1CCC(CC1)(NC(C)=O)c1ccccc1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
Show InChI InChI=1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)/t26-/m1/s1
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n/an/a 800n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cloned human NK1 (Neurokinin 1) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined


Bioorg Med Chem Lett 8: 2259-62 (1999)


BindingDB Entry DOI: 10.7270/Q2Z31XTN
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50071482
PNG
(4-Acetylamino-4-phenyl-piperidine-1-carboxylic aci...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC(CC1)(NC(C)=O)c1ccccc1
Show InChI InChI=1S/C33H37N5O3/c1-24(39)36-33(27-13-7-4-8-14-27)17-19-38(20-18-33)32(41)35-30(21-26-22-34-29-16-10-9-15-28(26)29)31(40)37(2)23-25-11-5-3-6-12-25/h3-16,22,30,34H,17-21,23H2,1-2H3,(H,35,41)(H,36,39)/t30-/m0/s1
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n/an/a 928n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cloned human NK2 (Neurokinin 2) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined


Bioorg Med Chem Lett 8: 2259-62 (1999)


BindingDB Entry DOI: 10.7270/Q2Z31XTN
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50071486
PNG
(3,5-di(trifluoromethyl)benzyl 3-(1H-3-indolyl)-2-[...)
Show SMILES CSN1CC2(CCN(CC2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2ccccc12
Show InChI InChI=1S/C34H32F6N4O3S/c1-48-44-20-32(26-7-3-5-9-29(26)44)10-12-43(13-11-32)31(46)42-28(16-22-18-41-27-8-4-2-6-25(22)27)30(45)47-19-21-14-23(33(35,36)37)17-24(15-21)34(38,39)40/h2-9,14-15,17-18,28,41H,10-13,16,19-20H2,1H3,(H,42,46)/t28-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cloned human NK2 (Neurokinin 2) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined


Bioorg Med Chem Lett 8: 2259-62 (1999)


BindingDB Entry DOI: 10.7270/Q2Z31XTN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50071479
PNG
(1'N-[1-benzyl(methyl)carbamoyl-3-phenyl-(1S)-propy...)
Show SMILES CSN1CC2(CCN(CC2)C(=O)N[C@@H](CCc2ccccc2)C(=O)N(C)Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C32H38N4O2S/c1-34(23-26-13-7-4-8-14-26)30(37)28(18-17-25-11-5-3-6-12-25)33-31(38)35-21-19-32(20-22-35)24-36(39-2)29-16-10-9-15-27(29)32/h3-16,28H,17-24H2,1-2H3,(H,33,38)/t28-/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cloned human NK1 (Neurokinin 1) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined


Bioorg Med Chem Lett 8: 2259-62 (1999)


BindingDB Entry DOI: 10.7270/Q2Z31XTN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50030432
PNG
(CHEMBL305608 | N-[(S)-1-[(3,5-Dimethyl-benzyl)-met...)
Show SMILES CN(Cc1cc(C)cc(C)c1)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1
Show InChI InChI=1S/C28H29N3O2/c1-19-13-20(2)15-21(14-19)18-31(3)28(33)26(30-27(32)22-9-5-4-6-10-22)16-23-17-29-25-12-8-7-11-24(23)25/h4-15,17,26,29H,16,18H2,1-3H3,(H,30,32)/t26-/m0/s1
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n/an/a>1.10E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cloned human NK1 (Neurokinin 1) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined


Bioorg Med Chem Lett 8: 2259-62 (1999)


BindingDB Entry DOI: 10.7270/Q2Z31XTN
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50071473
PNG
(1'N-[1-[3,5-dimethylbenzyl(methyl)carbamoyl]-2-(1H...)
Show SMILES CSN1CC2(CCN(CC2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)Cc2cc(C)cc(C)c2)c2ccccc12
Show InChI InChI=1S/C35H41N5O2S/c1-24-17-25(2)19-26(18-24)22-38(3)33(41)31(20-27-21-36-30-11-7-5-9-28(27)30)37-34(42)39-15-13-35(14-16-39)23-40(43-4)32-12-8-6-10-29(32)35/h5-12,17-19,21,31,36H,13-16,20,22-23H2,1-4H3,(H,37,42)/t31-/m0/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cloned human NK2 (Neurokinin 2) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined


Bioorg Med Chem Lett 8: 2259-62 (1999)


BindingDB Entry DOI: 10.7270/Q2Z31XTN
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50071487
PNG
(1'N-[2-(1H-3-indolyl)-1-phenylcarbamoyl-(1S)-ethyl...)
Show SMILES O=C(Nc1ccccc1)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC2(CCc3ccccc23)CC1
Show InChI InChI=1S/C31H32N4O2/c36-29(33-24-9-2-1-3-10-24)28(20-23-21-32-27-13-7-5-11-25(23)27)34-30(37)35-18-16-31(17-19-35)15-14-22-8-4-6-12-26(22)31/h1-13,21,28,32H,14-20H2,(H,33,36)(H,34,37)/t28-/m0/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cloned human NK2 (Neurokinin 2) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined


Bioorg Med Chem Lett 8: 2259-62 (1999)


BindingDB Entry DOI: 10.7270/Q2Z31XTN
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50071483
PNG
(1'N-[1-[3,5-di(trifluoromethyl)benzyl(methyl)carba...)
Show SMILES CSN1CC2(CCN(CC2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2ccccc12
Show InChI InChI=1S/C35H35F6N5O2S/c1-44(20-22-15-24(34(36,37)38)18-25(16-22)35(39,40)41)31(47)29(17-23-19-42-28-9-5-3-7-26(23)28)43-32(48)45-13-11-33(12-14-45)21-46(49-2)30-10-6-4-8-27(30)33/h3-10,15-16,18-19,29,42H,11-14,17,20-21H2,1-2H3,(H,43,48)/t29-/m0/s1
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n/an/a 4.20E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cloned human NK2 (Neurokinin 2) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined


Bioorg Med Chem Lett 8: 2259-62 (1999)


BindingDB Entry DOI: 10.7270/Q2Z31XTN
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50071485
PNG
(CHEMBL73097 | benzyl 3-(1H-3-indolyl)-2-[1-methyls...)
Show SMILES CSN1CC2(CCN(CC2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)c2ccccc12
Show InChI InChI=1S/C32H34N4O3S/c1-40-36-22-32(26-12-6-8-14-29(26)36)15-17-35(18-16-32)31(38)34-28(30(37)39-21-23-9-3-2-4-10-23)19-24-20-33-27-13-7-5-11-25(24)27/h2-14,20,28,33H,15-19,21-22H2,1H3,(H,34,38)/t28-/m0/s1
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n/an/a 4.50E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cloned human NK2 (Neurokinin 2) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined


Bioorg Med Chem Lett 8: 2259-62 (1999)


BindingDB Entry DOI: 10.7270/Q2Z31XTN
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM21016
PNG
(CHEMBL22870 | L 732138 | L-732,138 | L732138 | N-a...)
Show SMILES CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C22H18F6N2O3/c1-12(31)30-19(8-14-10-29-18-5-3-2-4-17(14)18)20(32)33-11-13-6-15(21(23,24)25)9-16(7-13)22(26,27)28/h2-7,9-10,19,29H,8,11H2,1H3,(H,30,31)/t19-/m0/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cloned human NK2 (Neurokinin 2) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined


Bioorg Med Chem Lett 8: 2259-62 (1999)


BindingDB Entry DOI: 10.7270/Q2Z31XTN
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50030432
PNG
(CHEMBL305608 | N-[(S)-1-[(3,5-Dimethyl-benzyl)-met...)
Show SMILES CN(Cc1cc(C)cc(C)c1)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1
Show InChI InChI=1S/C28H29N3O2/c1-19-13-20(2)15-21(14-19)18-31(3)28(33)26(30-27(32)22-9-5-4-6-10-22)16-23-17-29-25-12-8-7-11-24(23)25/h4-15,17,26,29H,16,18H2,1-3H3,(H,30,32)/t26-/m0/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cloned human NK2 (Neurokinin 2) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined


Bioorg Med Chem Lett 8: 2259-62 (1999)


BindingDB Entry DOI: 10.7270/Q2Z31XTN
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50030116
PNG
((S)-3-(1H-Indol-3-yl)-2-(3-methyl-ureido)-propioni...)
Show SMILES CNC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C)cc(C)c1
Show InChI InChI=1S/C22H25N3O3/c1-14-8-15(2)10-16(9-14)13-28-21(26)20(25-22(27)23-3)11-17-12-24-19-7-5-4-6-18(17)19/h4-10,12,20,24H,11,13H2,1-3H3,(H2,23,25,27)/t20-/m0/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cloned human NK2 (Neurokinin 2) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined


Bioorg Med Chem Lett 8: 2259-62 (1999)


BindingDB Entry DOI: 10.7270/Q2Z31XTN
More data for this
Ligand-Target Pair