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Articleid 50029415

Compile data set for download or QSAR
Found 6 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
Substance-P 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 |wD:10.10,17.20,(11.79,-2.71,;10.31,-3.13,;9.22,-2.04,;10.55,-1.27,;10.57,.27,;9.22,1.04,;7.89,.27,;7.89,-1.26,;6.56,-2.01,;6.56,-3.55,;5.21,-4.32,;3.92,-3.55,;3.16,-4.88,;4.65,-5.3,;3.88,-6.63,;2.57,-5.86,;2.57,-4.32,;5.21,-5.86,;6.56,-6.63,;6.54,-8.17,;5.21,-8.94,;5.21,-10.48,;6.54,-11.25,;7.89,-10.48,;7.87,-8.94,;7.89,-5.86,;9.22,-6.63,;10.55,-5.88,;10.55,-4.34,;9.22,-3.55,;7.89,-4.34,)|
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 0.520n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested in vitro for its Tachykinin receptor 1 affinity by the displacement of [125I]-Bolton-Hunter substance p from human IM-9 cells

Bioorg Med Chem Lett 4: 1153-1156 (1994)


Article DOI: 10.1016/S0960-894X(01)80246-8
BindingDB Entry DOI: 10.7270/Q2VQ32N3
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50284270
PNG
((2S,3S)-2-Benzhydryl-1-carbamoylmethyl-3-(2-methox...)
Show SMILES COc1ccccc1CN[C@H]1C2CC[N+](CC(N)=O)(CC2)[C@H]1C(c1ccccc1)c1ccccc1 |wD:10.10,21.24,(17.13,-21.73,;15.66,-22.14,;14.57,-21.05,;15.9,-20.28,;15.92,-18.74,;14.57,-17.97,;13.24,-18.74,;13.24,-20.28,;11.91,-21.03,;11.91,-22.57,;10.55,-23.34,;9.27,-22.57,;7.92,-23.34,;7.92,-24.88,;9.22,-25.65,;8.85,-27.14,;7.36,-27.54,;6.96,-29.03,;6.26,-26.44,;9.99,-24.3,;8.5,-23.9,;10.55,-24.88,;11.91,-25.65,;11.88,-27.19,;10.55,-27.96,;10.55,-29.5,;11.88,-30.27,;13.24,-29.5,;13.21,-27.96,;13.24,-24.88,;14.57,-25.65,;15.9,-24.9,;15.9,-23.36,;14.57,-22.57,;13.24,-23.36,)|
Show InChI InChI=1S/C30H35N3O2/c1-35-26-15-9-8-14-25(26)20-32-29-24-16-18-33(19-17-24,21-27(31)34)30(29)28(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-15,24,28-30,32H,16-21H2,1H3,(H-,31,34)/p+1/t24?,29-,30-,33?/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested in vitro for its Tachykinin receptor 1 affinity by the displacement of [125I]-Bolton-Hunter substance p from human IM-9 cells

Bioorg Med Chem Lett 4: 1153-1156 (1994)


Article DOI: 10.1016/S0960-894X(01)80246-8
BindingDB Entry DOI: 10.7270/Q2VQ32N3
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50284272
PNG
((2S,3S)-2-Benzhydryl-3-(2-methoxy-benzylamino)-1-m...)
Show SMILES COc1ccccc1CN[C@H]1C2CC[N+](C)(CC2)[C@H]1C(c1ccccc1)c1ccccc1 |wD:10.10,18.21,(16.82,-21.78,;15.34,-22.17,;14.26,-21.1,;15.59,-20.33,;15.59,-18.79,;14.24,-18,;12.93,-18.79,;12.91,-20.31,;11.58,-21.08,;11.58,-22.62,;10.23,-23.39,;8.94,-22.62,;7.59,-23.39,;7.59,-24.93,;8.91,-25.7,;8.52,-27.17,;9.67,-24.34,;8.17,-23.95,;10.23,-24.93,;11.58,-25.7,;11.57,-27.24,;10.23,-28.01,;10.23,-29.55,;11.57,-30.32,;12.91,-29.55,;12.9,-28.01,;12.91,-24.93,;14.24,-25.7,;15.57,-24.93,;15.57,-23.39,;14.24,-22.62,;12.91,-23.39,)|
Show InChI InChI=1S/C29H35N2O/c1-31-19-17-24(18-20-31)28(30-21-25-15-9-10-16-26(25)32-2)29(31)27(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-16,24,27-30H,17-21H2,1-2H3/q+1/t24?,28-,29-,31?/m0/s1
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n/an/a 12.2n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested in vitro for its Tachykinin receptor 1 affinity by the displacement of [125I]-Bolton-Hunter substance p from human IM-9 cells

Bioorg Med Chem Lett 4: 1153-1156 (1994)


Article DOI: 10.1016/S0960-894X(01)80246-8
BindingDB Entry DOI: 10.7270/Q2VQ32N3
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50284271
PNG
((2S,3S)-1-Allyl-2-benzhydryl-3-(2-methoxy-benzylam...)
Show SMILES COc1ccccc1CN[C@H]1C2CC[N+](CC=C)(CC2)[C@H]1C(c1ccccc1)c1ccccc1 |wD:10.10,20.23,(11.79,-2.72,;10.32,-3.13,;9.23,-2.04,;10.56,-1.27,;10.57,.27,;9.23,1.04,;7.9,.27,;7.9,-1.26,;6.57,-2.01,;6.56,-3.56,;5.21,-4.33,;3.92,-3.56,;3.16,-4.89,;4.65,-5.3,;3.88,-6.64,;3.5,-8.12,;2.01,-8.53,;1.62,-10.01,;2.57,-5.87,;2.57,-4.33,;5.21,-5.87,;6.56,-6.64,;7.89,-5.87,;7.89,-4.34,;9.22,-3.56,;10.56,-4.34,;10.56,-5.88,;9.22,-6.64,;6.54,-8.18,;5.21,-8.95,;5.21,-10.49,;6.54,-11.26,;7.89,-10.49,;7.87,-8.95,)|
Show InChI InChI=1S/C31H37N2O/c1-3-20-33-21-18-26(19-22-33)30(32-23-27-16-10-11-17-28(27)34-2)31(33)29(24-12-6-4-7-13-24)25-14-8-5-9-15-25/h3-17,26,29-32H,1,18-23H2,2H3/q+1/t26?,30-,31-,33?/m0/s1
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n/an/a 22.3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested in vitro for its Tachykinin receptor 1 affinity by the displacement of [125I]-Bolton-Hunter substance p from human IM-9 cells

Bioorg Med Chem Lett 4: 1153-1156 (1994)


Article DOI: 10.1016/S0960-894X(01)80246-8
BindingDB Entry DOI: 10.7270/Q2VQ32N3
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50284274
PNG
((2S,3S)-2-Benzhydryl-1-ethoxycarbonylmethyl-3-(2-m...)
Show SMILES CCOC(=O)C[N+]12CCC(CC1)[C@H](NCc1ccccc1OC)[C@@H]2C(c1ccccc1)c1ccccc1 |wD:12.13,23.26,(-.96,-9.33,;.12,-10.42,;1.62,-10.01,;2.01,-8.53,;.92,-7.43,;3.5,-8.12,;3.88,-6.64,;2.57,-5.87,;2.57,-4.33,;3.92,-3.55,;3.16,-4.89,;4.65,-5.3,;5.21,-4.33,;6.56,-3.55,;6.57,-2.01,;7.9,-1.26,;7.9,.27,;9.23,1.04,;10.57,.27,;10.56,-1.27,;9.23,-2.04,;10.31,-3.13,;11.79,-2.71,;5.21,-5.87,;6.56,-6.64,;6.54,-8.18,;5.21,-8.95,;5.21,-10.49,;6.54,-11.26,;7.89,-10.49,;7.87,-8.95,;7.89,-5.87,;7.89,-4.34,;9.22,-3.55,;10.56,-4.34,;10.56,-5.88,;9.22,-6.64,)|
Show InChI InChI=1S/C32H39N2O3/c1-3-37-29(35)23-34-20-18-26(19-21-34)31(33-22-27-16-10-11-17-28(27)36-2)32(34)30(24-12-6-4-7-13-24)25-14-8-5-9-15-25/h4-17,26,30-33H,3,18-23H2,1-2H3/q+1/t26?,31-,32-,34?/m0/s1
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n/an/a 32.7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested in vitro for its Tachykinin receptor 1 affinity by the displacement of [125I]-Bolton-Hunter substance p from human IM-9 cells

Bioorg Med Chem Lett 4: 1153-1156 (1994)


Article DOI: 10.1016/S0960-894X(01)80246-8
BindingDB Entry DOI: 10.7270/Q2VQ32N3
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50284273
PNG
((2S,3S)-2-Benzhydryl-1-benzyl-3-(2-methoxy-benzyla...)
Show SMILES COc1ccccc1CN[C@H]1C2CC[N+](Cc3ccccc3)(CC2)[C@H]1C(c1ccccc1)c1ccccc1 |wD:10.10,24.28,(11.79,-2.71,;10.31,-3.13,;9.22,-2.04,;10.55,-1.27,;10.57,.27,;9.22,1.04,;7.89,.27,;7.89,-1.26,;6.56,-2.01,;6.56,-3.55,;5.21,-4.32,;3.92,-3.55,;2.57,-4.32,;2.57,-5.86,;3.88,-6.63,;3.5,-8.12,;2.01,-8.52,;1.63,-10.01,;.15,-10.41,;-.96,-9.32,;-.56,-7.82,;.92,-7.43,;4.65,-5.3,;3.16,-4.88,;5.21,-5.86,;6.56,-6.63,;6.54,-8.17,;5.21,-8.94,;5.21,-10.48,;6.54,-11.25,;7.89,-10.48,;7.87,-8.94,;7.89,-5.86,;9.22,-6.63,;10.55,-5.88,;10.55,-4.34,;9.22,-3.55,;7.89,-4.34,)|
Show InChI InChI=1S/C35H39N2O/c1-38-32-20-12-11-19-31(32)25-36-34-30-21-23-37(24-22-30,26-27-13-5-2-6-14-27)35(34)33(28-15-7-3-8-16-28)29-17-9-4-10-18-29/h2-20,30,33-36H,21-26H2,1H3/q+1/t30?,34-,35-,37?/m0/s1
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n/an/a 332n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested in vitro for its Tachykinin receptor 1 affinity by the displacement of [125I]-Bolton-Hunter substance p from human IM-9 cells

Bioorg Med Chem Lett 4: 1153-1156 (1994)


Article DOI: 10.1016/S0960-894X(01)80246-8
BindingDB Entry DOI: 10.7270/Q2VQ32N3
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%