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PubMed code 1378901

Compile data set for download or QSAR
Found 19 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


(Homo sapiens (human))
BDBM50000040
PNG
(((2S,3S)-2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl...)
Show SMILES COc1ccccc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H32N2O/c1-31-25-15-9-8-14-24(25)20-29-27-23-16-18-30(19-17-23)28(27)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23,26-29H,16-20H2,1H3/t27-,28-/m0/s1
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n/an/a 0.770n/an/an/an/an/an/a



Pfizer, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 1 in human IM-9 cells using [3H]-substance P as ligand


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


(Homo sapiens (human))
BDBM50280461
PNG
(((2R,3R)-2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl...)
Show SMILES COc1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H32N2O/c1-31-25-15-9-8-14-24(25)20-29-27-23-16-18-30(19-17-23)28(27)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23,26-29H,16-20H2,1H3/t27-,28-/m1/s1
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n/an/a 2.20n/an/an/an/an/an/a



Pfizer, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 1 in human IM-9 cells using [3H]-substance P as ligand


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


(Homo sapiens (human))
BDBM50002660
PNG
(((2S,3S)-2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl...)
Show SMILES C(N[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C27H30N2/c1-4-10-21(11-5-1)20-28-26-24-16-18-29(19-17-24)27(26)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,24-28H,16-20H2/t26-,27-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Pfizer, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 1 in human IM-9 cells using [3H]-substance P as ligand


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


(Homo sapiens (human))
BDBM50002654
PNG
((2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl)-(2-eth...)
Show SMILES CCOc1ccccc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C29H34N2O/c1-2-32-26-16-10-9-15-25(26)21-30-28-24-17-19-31(20-18-24)29(28)27(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-16,24,27-30H,2,17-21H2,1H3/t28-,29-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Pfizer, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 1 in human IM-9 cells using [3H]-substance P as ligand


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


(Homo sapiens (human))
BDBM50002655
PNG
(((2S,3S)-2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl...)
Show SMILES CCc1ccccc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C29H34N2/c1-2-22-11-9-10-16-26(22)21-30-28-25-17-19-31(20-18-25)29(28)27(23-12-5-3-6-13-23)24-14-7-4-8-15-24/h3-16,25,27-30H,2,17-21H2,1H3/t28-,29-/m0/s1
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n/an/a 16.7n/an/an/an/an/an/a



Pfizer, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 1 in human IM-9 cells using [3H]-substance P as ligand


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


(Homo sapiens (human))
BDBM50002659
PNG
(((2S,3S)-2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl...)
Show SMILES COc1cccc(CN[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)c1
Show InChI InChI=1S/C28H32N2O/c1-31-25-14-8-9-21(19-25)20-29-27-24-15-17-30(18-16-24)28(27)26(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-14,19,24,26-29H,15-18,20H2,1H3/t27-,28-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Pfizer, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 1 in human IM-9 cells using [3H]-substance P as ligand


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


(Homo sapiens (human))
BDBM50002649
PNG
(((2S,3S)-2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl...)
Show SMILES Clc1ccccc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C27H29ClN2/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-/m0/s1
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n/an/a 33.3n/an/an/an/an/an/a



Pfizer, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 1 in human IM-9 cells using [3H]-substance P as ligand


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


(Homo sapiens (human))
BDBM50002653
PNG
(((2R,3S)-2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl...)
Show SMILES COc1ccccc1CN[C@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H32N2O/c1-31-25-15-9-8-14-24(25)20-29-27-23-16-18-30(19-17-23)28(27)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23,26-29H,16-20H2,1H3/t27-,28+/m0/s1
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n/an/a 41n/an/an/an/an/an/a



Pfizer, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 1 in human IM-9 cells using [3H]-substance P as ligand


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


(Homo sapiens (human))
BDBM50002658
PNG
(CHEMBL86746 | {2-[Bis-(4-chloro-phenyl)-methyl]-1-...)
Show SMILES COc1ccccc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C28H30Cl2N2O/c1-33-25-5-3-2-4-22(25)18-31-27-21-14-16-32(17-15-21)28(27)26(19-6-10-23(29)11-7-19)20-8-12-24(30)13-9-20/h2-13,21,26-28,31H,14-18H2,1H3/t27-,28-/m0/s1
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n/an/a 67.7n/an/an/an/an/an/a



Pfizer, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 1 in human IM-9 cells using [3H]-substance P as ligand


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


(Homo sapiens (human))
BDBM50002661
PNG
(((2S,3S)-2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl...)
Show SMILES CNc1ccccc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H33N3/c1-29-25-15-9-8-14-24(25)20-30-27-23-16-18-31(19-17-23)28(27)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23,26-30H,16-20H2,1H3/t27-,28-/m0/s1
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n/an/a 67.7n/an/an/an/an/an/a



Pfizer, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 1 in human IM-9 cells using [3H]-substance P as ligand


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


(Homo sapiens (human))
BDBM50002657
PNG
(((2S,3S)-2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl...)
Show SMILES COc1ccc(CN[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)cc1
Show InChI InChI=1S/C28H32N2O/c1-31-25-14-12-21(13-15-25)20-29-27-24-16-18-30(19-17-24)28(27)26(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15,24,26-29H,16-20H2,1H3/t27-,28-/m0/s1
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n/an/a 343n/an/an/an/an/an/a



Pfizer, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 1 in human IM-9 cells using [3H]-substance P as ligand


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


(Homo sapiens (human))
BDBM50002651
PNG
(((2S,3S)-2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl...)
Show SMILES COc1ccccc1CN(C)[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C29H34N2O/c1-30(21-25-15-9-10-16-26(25)32-2)28-24-17-19-31(20-18-24)29(28)27(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-16,24,27-29H,17-21H2,1-2H3/t28-,29-/m0/s1
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n/an/a 383n/an/an/an/an/an/a



Pfizer, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 1 in human IM-9 cells using [3H]-substance P as ligand


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


(Homo sapiens (human))
BDBM50002656
PNG
(((2S,3S)-2-Benzyl-1-aza-bicyclo[2.2.2]oct-3-yl)-(2...)
Show SMILES COc1ccccc1CN[C@H]1C2CCN(CC2)[C@H]1Cc1ccccc1
Show InChI InChI=1S/C22H28N2O/c1-25-21-10-6-5-9-19(21)16-23-22-18-11-13-24(14-12-18)20(22)15-17-7-3-2-4-8-17/h2-10,18,20,22-23H,11-16H2,1H3/t20-,22-/m0/s1
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n/an/a 487n/an/an/an/an/an/a



Pfizer, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 1 in human IM-9 cells using [3H]-substance P as ligand


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


(Homo sapiens (human))
BDBM50002652
PNG
(((2S,3S)-2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl...)
Show SMILES Clc1ccc(CN[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)cc1
Show InChI InChI=1S/C27H29ClN2/c28-24-13-11-20(12-14-24)19-29-26-23-15-17-30(18-16-23)27(26)25(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,23,25-27,29H,15-19H2/t26-,27-/m0/s1
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n/an/a 1.89E+3n/an/an/an/an/an/a



Pfizer, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 1 in human IM-9 cells using [3H]-substance P as ligand


Citation and Details
More data for this
Ligand-Target Pair
TACR3


(GUINEA PIG)
BDBM50000040
PNG
(((2S,3S)-2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl...)
Show SMILES COc1ccccc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H32N2O/c1-31-25-15-9-8-14-24(25)20-29-27-23-16-18-30(19-17-23)28(27)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23,26-29H,16-20H2,1H3/t27-,28-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Pfizer, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Tachykinin receptor 3 in guinea pig cortex [125I]-BH-eledoisin as radioligand


Citation and Details
More data for this
Ligand-Target Pair
TACR2


(HAMSTER)
BDBM50000040
PNG
(((2S,3S)-2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl...)
Show SMILES COc1ccccc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H32N2O/c1-31-25-15-9-8-14-24(25)20-29-27-23-16-18-30(19-17-23)28(27)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23,26-29H,16-20H2,1H3/t27-,28-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Pfizer, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-neurokinin binding to Tachykinin receptor 2 in hamster urinary bladder


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


(Homo sapiens (human))
BDBM50002650
PNG
((2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl)-(3-chl...)
Show SMILES Clc1cccc(CN[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)c1
Show InChI InChI=1S/C27H29ClN2/c28-24-13-7-8-20(18-24)19-29-26-23-14-16-30(17-15-23)27(26)25(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-13,18,23,25-27,29H,14-17,19H2/t26-,27-/m0/s1
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n/an/a 2.80E+4n/an/an/an/an/an/a



Pfizer, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 1 in human IM-9 cells using [3H]-substance P as ligand


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


(Homo sapiens (human))
BDBM50002648
PNG
((3-Benzhydryl-bicyclo[2.2.2]oct-2-yl)-(2-methoxy-b...)
Show SMILES COc1ccccc1CN[C@H]1C2CCC(CC2)[C@H]1C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C29H33NO/c1-31-26-15-9-8-14-25(26)20-30-29-24-18-16-23(17-19-24)28(29)27(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23-24,27-30H,16-20H2,1H3/t23?,24?,28-,29-/m0/s1
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n/an/a>3.20E+4n/an/an/an/an/an/a



Pfizer, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 1 in human IM-9 cells using [3H]-substance P as ligand


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


(Homo sapiens (human))
BDBM50000040
PNG
(((2S,3S)-2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl...)
Show SMILES COc1ccccc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H32N2O/c1-31-25-15-9-8-14-24(25)20-29-27-23-16-18-30(19-17-23)28(27)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23,26-29H,16-20H2,1H3/t27-,28-/m0/s1
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n/an/an/a 2n/an/an/an/an/a



Pfizer, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against Tachykinin receptor 1 in dog isolated carotid artery


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