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Compile Data Set for Download or QSAR

Found 58 hits Enz. Inhib. hit(s) with Target = 'TACR1' AND taxid = 10047   
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
TACR1


(Gerbil)
BDBM50442585
PNG
(GW823296X | ORVEPITANT)
Show SMILES C[C@@H](N(C)C(=O)N1CC[C@@H](C[C@@H]1c1ccc(F)cc1C)N1CCN2[C@@H](CCC2=O)C1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C31H35F7N4O2/c1-18-12-23(32)4-6-26(18)27-16-24(40-10-11-41-25(17-40)5-7-28(41)43)8-9-42(27)29(44)39(3)19(2)20-13-21(30(33,34)35)15-22(14-20)31(36,37)38/h4,6,12-15,19,24-25,27H,5,7-11,16-17H2,1-3H3/t19-,24+,25+,27-/m1/s1
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0.0316n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]GR205171 from Mongolian gerbil brain NK1 receptor after 60 mins by scintillation counting analysis


Citation and Details
More data for this
Ligand-Target Pair
TACR1


(Gerbil)
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




Citation and Details
More data for this
Ligand-Target Pair
TACR1


(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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1.15n/an/an/an/an/an/an/an/a



Sanofi-Synthélabo Recherche

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Substance-P receptor


(Gerbil)
BDBM50108639
PNG
(CHEMBL3596448)
Show SMILES COc1ccc(cc1CO[C@H]1CCCN[C@H]1c1ccccc1)-n1nnnc1C(F)(F)F
Show InChI InChI=1/C21H22F3N5O2/c1-30-17-10-9-16(29-20(21(22,23)24)26-27-28-29)12-15(17)13-31-18-8-5-11-25-19(18)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,18-19,25H,5,8,11,13H2,1H3/t18-,19-/s2
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n/an/a 0.0300n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)

More data for this
Ligand-Target Pair
Substance-P receptor


(Gerbil)
BDBM50108631
PNG
(CHEMBL3596446)
Show SMILES COc1ccc(cc1CO[C@H]1CCCN[C@H]1c1ccccc1)-n1cnnn1
Show InChI InChI=1/C20H23N5O2/c1-26-18-10-9-17(25-14-22-23-24-25)12-16(18)13-27-19-8-5-11-21-20(19)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,14,19-21H,5,8,11,13H2,1H3/t19-,20-/s2
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n/an/a 0.0500n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)

More data for this
Ligand-Target Pair
Substance-P receptor


(Gerbil)
BDBM50108638
PNG
(CHEMBL3596447)
Show SMILES COc1ccc(cc1CO[C@H]1CCCN[C@H]1c1ccccc1)-n1nnnc1C
Show InChI InChI=1/C21H25N5O2/c1-15-23-24-25-26(15)18-10-11-19(27-2)17(13-18)14-28-20-9-6-12-22-21(20)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,20-22H,6,9,12,14H2,1-2H3/t20-,21-/s2
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n/an/a 0.0500n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)

More data for this
Ligand-Target Pair
Substance-P receptor


(Gerbil)
BDBM50220136
PNG
(3-[2-{1-[3,5-di(trifluoromethyl)phenyl]ethoxy}-3-(...)
Show SMILES C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1
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n/an/a 0.0900n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)

More data for this
Ligand-Target Pair
Substance-P receptor


(Gerbil)
BDBM50106366
PNG
(CHEMBL3596493)
Show SMILES CCN1CCC(COCc2cc(cc(c2)C(F)(F)F)-c2ccc(cc2)C#N)(CC1)c1ccccc1
Show InChI InChI=1S/C29H29F3N2O/c1-2-34-14-12-28(13-15-34,26-6-4-3-5-7-26)21-35-20-23-16-25(18-27(17-23)29(30,31)32)24-10-8-22(19-33)9-11-24/h3-11,16-18H,2,12-15,20-21H2,1H3
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n/an/a 0.25n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)

More data for this
Ligand-Target Pair
Substance-P receptor


(Gerbil)
BDBM50106365
PNG
(CHEMBL3596492)
Show SMILES CN1CCC(COCc2cc(cc(c2)C(F)(F)F)-c2ccc(cc2)C#N)(CC1)c1ccccc1
Show InChI InChI=1S/C28H27F3N2O/c1-33-13-11-27(12-14-33,25-5-3-2-4-6-25)20-34-19-22-15-24(17-26(16-22)28(29,30)31)23-9-7-21(18-32)8-10-23/h2-10,15-17H,11-14,19-20H2,1H3
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n/an/a 0.290n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)

More data for this
Ligand-Target Pair
Substance-P receptor


(Gerbil)
BDBM50106358
PNG
(CHEMBL3596485)
Show SMILES Fc1cc(cc(F)c1C#N)-c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C27H23F5N2O/c28-24-13-20(14-25(29)23(24)15-33)19-10-18(11-22(12-19)27(30,31)32)16-35-17-26(6-8-34-9-7-26)21-4-2-1-3-5-21/h1-5,10-14,34H,6-9,16-17H2
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n/an/a 0.320n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)

More data for this
Ligand-Target Pair
Substance-P receptor


(Gerbil)
BDBM50106367
PNG
(CHEMBL3596494)
Show SMILES CC(C)N1CCC(COCc2cc(cc(c2)C(F)(F)F)-c2ccc(cc2)C#N)(CC1)c1ccccc1
Show InChI InChI=1S/C30H31F3N2O/c1-22(2)35-14-12-29(13-15-35,27-6-4-3-5-7-27)21-36-20-24-16-26(18-28(17-24)30(31,32)33)25-10-8-23(19-34)9-11-25/h3-11,16-18,22H,12-15,20-21H2,1-2H3
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n/an/a 0.390n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)

More data for this
Ligand-Target Pair
Substance-P receptor


(Gerbil)
BDBM50106356
PNG
(CHEMBL3596483)
Show SMILES FC(F)(F)c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C27H25F3N2O/c28-27(29,30)25-15-21(14-23(16-25)22-8-6-20(17-31)7-9-22)18-33-19-26(10-12-32-13-11-26)24-4-2-1-3-5-24/h1-9,14-16,32H,10-13,18-19H2
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n/an/a 0.450n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)

More data for this
Ligand-Target Pair
Substance-P receptor


(Gerbil)
BDBM50106359
PNG
(CHEMBL3596486)
Show SMILES Fc1cc(c(F)cc1C#N)-c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C27H23F5N2O/c28-24-14-23(25(29)13-20(24)15-33)19-10-18(11-22(12-19)27(30,31)32)16-35-17-26(6-8-34-9-7-26)21-4-2-1-3-5-21/h1-5,10-14,34H,6-9,16-17H2
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n/an/a 0.910n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)

More data for this
Ligand-Target Pair
Substance-P receptor


(Gerbil)
BDBM50108630
PNG
(CHEMBL3596482)
Show SMILES COc1ccc(cc1)-c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C27H28F3NO2/c1-32-25-9-7-21(8-10-25)22-15-20(16-24(17-22)27(28,29)30)18-33-19-26(11-13-31-14-12-26)23-5-3-2-4-6-23/h2-10,15-17,31H,11-14,18-19H2,1H3
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n/an/a 0.930n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)

More data for this
Ligand-Target Pair
Substance-P receptor


(Gerbil)
BDBM50106361
PNG
(CHEMBL3596488)
Show SMILES FC(F)(F)c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)-c1ccc(C#N)c(Cl)c1
Show InChI InChI=1S/C27H24ClF3N2O/c28-25-15-20(6-7-21(25)16-32)22-12-19(13-24(14-22)27(29,30)31)17-34-18-26(8-10-33-11-9-26)23-4-2-1-3-5-23/h1-7,12-15,33H,8-11,17-18H2
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n/an/a 1.10n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)

More data for this
Ligand-Target Pair
Substance-P receptor


(Gerbil)
BDBM50106357
PNG
(CHEMBL3596484)
Show SMILES Fc1cc(ccc1C#N)-c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C27H24F4N2O/c28-25-15-20(6-7-21(25)16-32)22-12-19(13-24(14-22)27(29,30)31)17-34-18-26(8-10-33-11-9-26)23-4-2-1-3-5-23/h1-7,12-15,33H,8-11,17-18H2
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n/an/a 1.10n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)

More data for this
Ligand-Target Pair
Substance-P receptor


(Gerbil)
BDBM50106362
PNG
(CHEMBL3596489)
Show SMILES Cc1cc(ccc1C#N)-c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C28H27F3N2O/c1-20-13-22(7-8-23(20)17-32)24-14-21(15-26(16-24)28(29,30)31)18-34-19-27(9-11-33-12-10-27)25-5-3-2-4-6-25/h2-8,13-16,33H,9-12,18-19H2,1H3
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n/an/a 1.20n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)

More data for this
Ligand-Target Pair
Substance-P receptor


(Gerbil)
BDBM50108637
PNG
(CHEMBL3596456)
Show SMILES FC(F)(F)c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)-c1ccncc1
Show InChI InChI=1S/C25H25F3N2O/c26-25(27,28)23-15-19(14-21(16-23)20-6-10-29-11-7-20)17-31-18-24(8-12-30-13-9-24)22-4-2-1-3-5-22/h1-7,10-11,14-16,30H,8-9,12-13,17-18H2
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n/an/a 1.60n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)

More data for this
Ligand-Target Pair
Substance-P receptor


(Gerbil)
BDBM50106368
PNG
(CHEMBL3596495)
Show SMILES FC(F)(F)c1cc(COCC2(CCN(CC2)C2CC2)c2ccccc2)cc(c1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C30H29F3N2O/c31-30(32,33)27-17-23(16-25(18-27)24-8-6-22(19-34)7-9-24)20-36-21-29(26-4-2-1-3-5-26)12-14-35(15-13-29)28-10-11-28/h1-9,16-18,28H,10-15,20-21H2
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n/an/a 1.80n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)

More data for this
Ligand-Target Pair
Substance-P receptor


(Gerbil)
BDBM50106364
PNG
(CHEMBL3596491)
Show SMILES FC(F)(F)c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)-c1ccc(nc1)C#N
Show InChI InChI=1S/C26H24F3N3O/c27-26(28,29)23-13-19(12-21(14-23)20-6-7-24(15-30)32-16-20)17-33-18-25(8-10-31-11-9-25)22-4-2-1-3-5-22/h1-7,12-14,16,31H,8-11,17-18H2
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n/an/a 1.90n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)

More data for this
Ligand-Target Pair
Substance-P receptor


(Gerbil)
BDBM50106369
PNG
(CHEMBL3596496)
Show SMILES FC(F)(F)c1cc(COCC2(CCN(Cc3ccccc3)CC2)c2ccccc2)cc(c1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C34H31F3N2O/c35-34(36,37)32-20-28(19-30(21-32)29-13-11-26(22-38)12-14-29)24-40-25-33(31-9-5-2-6-10-31)15-17-39(18-16-33)23-27-7-3-1-4-8-27/h1-14,19-21H,15-18,23-25H2
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n/an/a 2n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)

More data for this
Ligand-Target Pair
Substance-P receptor


(Gerbil)
BDBM50106388
PNG
(CHEMBL3596476)
Show SMILES Fc1ccc(cc1)-c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C26H25F4NO/c27-24-8-6-20(7-9-24)21-14-19(15-23(16-21)26(28,29)30)17-32-18-25(10-12-31-13-11-25)22-4-2-1-3-5-22/h1-9,14-16,31H,10-13,17-18H2
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n/an/a 2.20n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)

More data for this
Ligand-Target Pair
Substance-P receptor


(Gerbil)
BDBM50106386
PNG
(CHEMBL3596474)
Show SMILES FC(F)(F)c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C26H25ClF3NO/c27-24-8-6-20(7-9-24)21-14-19(15-23(16-21)26(28,29)30)17-32-18-25(10-12-31-13-11-25)22-4-2-1-3-5-22/h1-9,14-16,31H,10-13,17-18H2
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n/an/a 2.80n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)

More data for this
Ligand-Target Pair
Substance-P receptor


(Gerbil)
BDBM50108628
PNG
(CHEMBL3596480)
Show SMILES CCOc1ccc(cc1)-c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C28H30F3NO2/c1-2-34-26-10-8-22(9-11-26)23-16-21(17-25(18-23)28(29,30)31)19-33-20-27(12-14-32-15-13-27)24-6-4-3-5-7-24/h3-11,16-18,32H,2,12-15,19-20H2,1H3
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n/an/a 3.40n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)

More data for this
Ligand-Target Pair
Substance-P receptor


(Gerbil)
BDBM50108629
PNG
(CHEMBL3596481)
Show SMILES Oc1ccc(cc1)-c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C26H26F3NO2/c27-26(28,29)23-15-19(14-21(16-23)20-6-8-24(31)9-7-20)17-32-18-25(10-12-30-13-11-25)22-4-2-1-3-5-22/h1-9,14-16,30-31H,10-13,17-18H2
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n/an/a 3.60n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)

More data for this
Ligand-Target Pair
Substance-P receptor


(Gerbil)
BDBM50106391
PNG
(CHEMBL3596479)
Show SMILES [O-][N+](=O)c1ccc(cc1)-c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C26H25F3N2O3/c27-26(28,29)23-15-19(14-21(16-23)20-6-8-24(9-7-20)31(32)33)17-34-18-25(10-12-30-13-11-25)22-4-2-1-3-5-22/h1-9,14-16,30H,10-13,17-18H2
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n/an/a 3.80n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)

More data for this
Ligand-Target Pair
Substance-P receptor


(Gerbil)
BDBM50106360
PNG
(CHEMBL3596487)
Show SMILES Fc1c(F)c(c(F)c(F)c1C#N)-c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C27H21F7N2O/c28-22-20(13-35)23(29)25(31)21(24(22)30)17-10-16(11-19(12-17)27(32,33)34)14-37-15-26(6-8-36-9-7-26)18-4-2-1-3-5-18/h1-5,10-12,36H,6-9,14-15H2
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n/an/a 4.80n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)

More data for this
Ligand-Target Pair
Substance-P receptor


(Gerbil)
BDBM50106380
PNG
(CHEMBL3596468)
Show SMILES Fc1cccc(c1)-c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C26H25F4NO/c27-24-8-4-5-20(16-24)21-13-19(14-23(15-21)26(28,29)30)17-32-18-25(9-11-31-12-10-25)22-6-2-1-3-7-22/h1-8,13-16,31H,9-12,17-18H2
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n/an/a 5n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)

More data for this
Ligand-Target Pair
Substance-P receptor


(Gerbil)
BDBM50106382
PNG
(CHEMBL3596470)
Show SMILES [O-][N+](=O)c1cccc(c1)-c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C26H25F3N2O3/c27-26(28,29)23-14-19(13-21(15-23)20-5-4-8-24(16-20)31(32)33)17-34-18-25(9-11-30-12-10-25)22-6-2-1-3-7-22/h1-8,13-16,30H,9-12,17-18H2
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n/an/a 5.20n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)

More data for this
Ligand-Target Pair
Substance-P receptor


(Gerbil)
BDBM50108636
PNG
(CHEMBL3596455)
Show SMILES FC(F)(F)c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)-c1ccccc1
Show InChI InChI=1S/C26H26F3NO/c27-26(28,29)24-16-20(15-22(17-24)21-7-3-1-4-8-21)18-31-19-25(11-13-30-14-12-25)23-9-5-2-6-10-23/h1-10,15-17,30H,11-14,18-19H2
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n/an/a 6.30n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)

More data for this
Ligand-Target Pair
Substance-P receptor


(Gerbil)
BDBM50106376
PNG
(CHEMBL3596464)
Show SMILES [O-][N+](=O)c1ccccc1-c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C26H25F3N2O3/c27-26(28,29)22-15-19(14-20(16-22)23-8-4-5-9-24(23)31(32)33)17-34-18-25(10-12-30-13-11-25)21-6-2-1-3-7-21/h1-9,14-16,30H,10-13,17-18H2
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n/an/a 6.5n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)

More data for this
Ligand-Target Pair
Substance-P receptor


(Gerbil)
BDBM50106384
PNG
(CHEMBL3596472)
Show SMILES FC(F)(F)c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)-c1ccc2OCOc2c1
Show InChI InChI=1S/C27H26F3NO3/c28-27(29,30)23-13-19(12-21(14-23)20-6-7-24-25(15-20)34-18-33-24)16-32-17-26(8-10-31-11-9-26)22-4-2-1-3-5-22/h1-7,12-15,31H,8-11,16-18H2
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n/an/a 7.10n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)

More data for this
Ligand-Target Pair
Substance-P receptor


(Gerbil)
BDBM50106363
PNG
(CHEMBL3596490)
Show SMILES FC(F)(F)c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)-c1ccc(cn1)C#N
Show InChI InChI=1S/C26H24F3N3O/c27-26(28,29)23-13-20(12-21(14-23)24-7-6-19(15-30)16-32-24)17-33-18-25(8-10-31-11-9-25)22-4-2-1-3-5-22/h1-7,12-14,16,31H,8-11,17-18H2
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n/an/a 8.10n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)

More data for this
Ligand-Target Pair
Substance-P receptor


(Gerbil)
BDBM50106389
PNG
(CHEMBL3596477)
Show SMILES Cc1ccc(cc1)-c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C27H28F3NO/c1-20-7-9-22(10-8-20)23-15-21(16-25(17-23)27(28,29)30)18-32-19-26(11-13-31-14-12-26)24-5-3-2-4-6-24/h2-10,15-17,31H,11-14,18-19H2,1H3
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n/an/a 8.40n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)

More data for this
Ligand-Target Pair
TACR1


(Gerbil)
BDBM50418331
PNG
(SPERGUALIN)
Show SMILES FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)N1CC[C@@H](C[C@H]1Cc1ccc(Cl)cc1)NC(=O)c1ccnc2ccccc12
Show InChI InChI=1S/C31H24ClF6N3O2/c32-22-7-5-18(6-8-22)13-24-17-23(40-28(42)26-9-11-39-27-4-2-1-3-25(26)27)10-12-41(24)29(43)19-14-20(30(33,34)35)16-21(15-19)31(36,37)38/h1-9,11,14-16,23-24H,10,12-13,17H2,(H,40,42)/t23-,24+/m0/s1
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n/an/a 12.6n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Binding affinity to gerbil NK1 receptor


Citation and Details
More data for this
Ligand-Target Pair
Substance-P receptor


(Gerbil)
BDBM50106383
PNG
(CHEMBL3596471)
Show SMILES Oc1cccc(c1)-c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C26H26F3NO2/c27-26(28,29)23-14-19(13-21(15-23)20-5-4-8-24(31)16-20)17-32-18-25(9-11-30-12-10-25)22-6-2-1-3-7-22/h1-8,13-16,30-31H,9-12,17-18H2
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n/an/a 13n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)

More data for this
Ligand-Target Pair
Substance-P receptor


(Gerbil)
BDBM50106387
PNG
(CHEMBL3596475)
Show SMILES COC(=O)c1ccc(cc1)-c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C28H28F3NO3/c1-34-26(33)22-9-7-21(8-10-22)23-15-20(16-25(17-23)28(29,30)31)18-35-19-27(11-13-32-14-12-27)24-5-3-2-4-6-24/h2-10,15-17,32H,11-14,18-19H2,1H3
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n/an/a 17n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)

More data for this
Ligand-Target Pair
Substance-P receptor


(Gerbil)
BDBM50106390
PNG
(CHEMBL3596478)
Show SMILES CN(C)c1ccc(cc1)-c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C28H31F3N2O/c1-33(2)26-10-8-22(9-11-26)23-16-21(17-25(18-23)28(29,30)31)19-34-20-27(12-14-32-15-13-27)24-6-4-3-5-7-24/h3-11,16-18,32H,12-15,19-20H2,1-2H3
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n/an/a 18n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)

More data for this
Ligand-Target Pair
Substance-P receptor


(Gerbil)
BDBM50106374
PNG
(CHEMBL3596462)
Show SMILES Fc1ccccc1-c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C26H25F4NO/c27-24-9-5-4-8-23(24)20-14-19(15-22(16-20)26(28,29)30)17-32-18-25(10-12-31-13-11-25)21-6-2-1-3-7-21/h1-9,14-16,31H,10-13,17-18H2
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n/an/a 23n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)

More data for this
Ligand-Target Pair
Substance-P receptor


(Gerbil)
BDBM50106378
PNG
(CHEMBL3596466)
Show SMILES Cc1cccc(c1)-c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C27H28F3NO/c1-20-6-5-7-22(14-20)23-15-21(16-25(17-23)27(28,29)30)18-32-19-26(10-12-31-13-11-26)24-8-3-2-4-9-24/h2-9,14-17,31H,10-13,18-19H2,1H3
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n/an/a 24n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)

More data for this
Ligand-Target Pair
Substance-P receptor


(Gerbil)
BDBM50106381
PNG
(CHEMBL3596469)
Show SMILES Nc1cccc(c1)-c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C26H27F3N2O/c27-26(28,29)23-14-19(13-21(15-23)20-5-4-8-24(30)16-20)17-32-18-25(9-11-31-12-10-25)22-6-2-1-3-7-22/h1-8,13-16,31H,9-12,17-18,30H2
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n/an/a 25n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)

More data for this
Ligand-Target Pair
Substance-P receptor


(Gerbil)
BDBM50106385
PNG
(CHEMBL3596473)
Show SMILES FC(F)(F)c1ccc(cc1)-c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C27H25F6NO/c28-26(29,30)23-8-6-20(7-9-23)21-14-19(15-24(16-21)27(31,32)33)17-35-18-25(10-12-34-13-11-25)22-4-2-1-3-5-22/h1-9,14-16,34H,10-13,17-18H2
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n/an/a 30n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)

More data for this
Ligand-Target Pair
Substance-P receptor


(Gerbil)
BDBM50108635
PNG
(CHEMBL3596454)
Show SMILES Cn1nnc(n1)-c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C22H24F3N5O/c1-30-28-20(27-29-30)17-11-16(12-19(13-17)22(23,24)25)14-31-15-21(7-9-26-10-8-21)18-5-3-2-4-6-18/h2-6,11-13,26H,7-10,14-15H2,1H3
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n/an/a 36n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)

More data for this
Ligand-Target Pair
Substance-P receptor


(Gerbil)
BDBM50108643
PNG
(CHEMBL3596200)
Show SMILES FC(F)(F)c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)-c1ccccn1
Show InChI InChI=1S/C25H25F3N2O/c26-25(27,28)22-15-19(14-20(16-22)23-8-4-5-11-30-23)17-31-18-24(9-12-29-13-10-24)21-6-2-1-3-7-21/h1-8,11,14-16,29H,9-10,12-13,17-18H2
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n/an/a 41n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)

More data for this
Ligand-Target Pair
Substance-P receptor


(Gerbil)
BDBM50108644
PNG
(CHEMBL3596457)
Show SMILES FC(F)(F)c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)-c1ccco1
Show InChI InChI=1S/C24H24F3NO2/c25-24(26,27)21-14-18(13-19(15-21)22-7-4-12-30-22)16-29-17-23(8-10-28-11-9-23)20-5-2-1-3-6-20/h1-7,12-15,28H,8-11,16-17H2
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n/an/a 47n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)

More data for this
Ligand-Target Pair
Substance-P receptor


(Gerbil)
BDBM50106379
PNG
(CHEMBL3596467)
Show SMILES FC(F)(F)c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)-c1cccc(c1)C#N
Show InChI InChI=1S/C27H25F3N2O/c28-27(29,30)25-15-21(14-23(16-25)22-6-4-5-20(13-22)17-31)18-33-19-26(9-11-32-12-10-26)24-7-2-1-3-8-24/h1-8,13-16,32H,9-12,18-19H2
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n/an/a 49n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)

More data for this
Ligand-Target Pair
Substance-P receptor


(Gerbil)
BDBM50106377
PNG
(CHEMBL3596465)
Show SMILES COc1ccccc1-c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C27H28F3NO2/c1-32-25-10-6-5-9-24(25)21-15-20(16-23(17-21)27(28,29)30)18-33-19-26(11-13-31-14-12-26)22-7-3-2-4-8-22/h2-10,15-17,31H,11-14,18-19H2,1H3
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n/an/a 54n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)

More data for this
Ligand-Target Pair
Substance-P receptor


(Gerbil)
BDBM50108634
PNG
(CHEMBL3596453)
Show SMILES Cn1nnnc1-c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C22H24F3N5O/c1-30-20(27-28-29-30)17-11-16(12-19(13-17)22(23,24)25)14-31-15-21(7-9-26-10-8-21)18-5-3-2-4-6-18/h2-6,11-13,26H,7-10,14-15H2,1H3
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n/an/a 65n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)

More data for this
Ligand-Target Pair
Substance-P receptor


(Gerbil)
BDBM50106372
PNG
(CHEMBL3596461)
Show SMILES FC(F)(F)c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)-c1ccccc1Cl
Show InChI InChI=1S/C26H25ClF3NO/c27-24-9-5-4-8-23(24)20-14-19(15-22(16-20)26(28,29)30)17-32-18-25(10-12-31-13-11-25)21-6-2-1-3-7-21/h1-9,14-16,31H,10-13,17-18H2
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n/an/a 68n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)

More data for this
Ligand-Target Pair
Substance-P receptor


(Gerbil)
BDBM50108642
PNG
(CHEMBL3596458)
Show SMILES FC(F)(F)c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)-c1nccs1
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n/an/a 70n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using ATC iodide substrate by Ellman's assay


Bioorg Med Chem Lett 25: 3039-43 (2015)

More data for this
Ligand-Target Pair
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