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Compile Data Set for Download or QSAR

Found 24 hits with Last Name = 'wakabayashi' and Initial = 'h'   
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))
BDBM50262566
PNG
((2S,3S)-3-[(1R)-6-Methoxy-1-methyl-1-trifluorometh...)
Show SMILES COc1cc2CCO[C@](C)(c2cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(F)(F)F |r|
Show InChI InChI=1S/C24H29F3N2O2/c1-23(24(25,26)27)19-13-18(21(30-2)14-17(19)10-12-31-23)15-29-20-9-6-11-28-22(20)16-7-4-3-5-8-16/h3-5,7-8,13-14,20,22,28-29H,6,9-12,15H2,1-2H3/t20-,22-,23+/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from NK1 receptor in human IM9 cells


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50262395
PNG
(CHEMBL478620 | R/S-(2S,3S)-N-((6-methoxy-3-(triflu...)
Show SMILES COc1cc2CCC(c2cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(F)(F)F |r|
Show InChI InChI=1S/C23H27F3N2O/c1-29-21-13-16-9-10-19(23(24,25)26)18(16)12-17(21)14-28-20-8-5-11-27-22(20)15-6-3-2-4-7-15/h2-4,6-7,12-13,19-20,22,27-28H,5,8-11,14H2,1H3/t19?,20-,22-/m0/s1
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20n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to human CYP2D6 using bufuralol as substrate


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50067935
PNG
((2-Methoxy-5-trifluoromethoxy-benzyl)-((2S,3S)-2-p...)
Show SMILES COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1 |r|
Show InChI InChI=1S/C20H23F3N2O2/c1-26-18-10-9-16(27-20(21,22)23)12-15(18)13-25-17-8-5-11-24-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,24-25H,5,8,11,13H2,1H3/t17-,19-/m0/s1
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20n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to human CYP2D6 using bufuralol as substrate


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50262280
PNG
(CHEMBL513351 | R/S-(2S,3S)-N-(2-methoxy-5-(1,1,1-t...)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C)C(F)(F)F |r|
Show InChI InChI=1S/C22H27F3N2O/c1-15(22(23,24)25)17-10-11-20(28-2)18(13-17)14-27-19-9-6-12-26-21(19)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,15,19,21,26-27H,6,9,12,14H2,1-2H3/t15?,19-,21-/m0/s1
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70n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to human CYP2D6 using bufuralol as substrate


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50262510
PNG
(CHEMBL477365 | R/S-(2S,3S)-3-[((6-Methoxy-1-methyl...)
Show SMILES COc1cc2CCCC(C)(c2cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(F)(F)F |r|
Show InChI InChI=1S/C25H31F3N2O/c1-24(25(26,27)28)12-6-10-18-15-22(31-2)19(14-20(18)24)16-30-21-11-7-13-29-23(21)17-8-4-3-5-9-17/h3-5,8-9,14-15,21,23,29-30H,6-7,10-13,16H2,1-2H3/t21-,23-,24?/m0/s1
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120n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to human CYP2D6 using bufuralol as substrate


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50262567
PNG
(((2S,3S)-2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl...)
Show SMILES COc1ccc(cc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1)C(C)C |r,wU:17.20,10.10,TLB:9:10:12.13:16.15,THB:18:17:12.13:16.15,(.74,-13.01,;.74,-14.67,;2.18,-15.49,;3.61,-14.66,;5.05,-15.48,;5.05,-17.15,;3.62,-17.97,;2.19,-17.14,;.76,-17.96,;-.58,-17.19,;-1.91,-17.96,;-2.8,-19.32,;-2.33,-21.05,;-3.83,-21.05,;-4.29,-19.38,;-6.02,-19.06,;-4.78,-18.76,;-3.44,-18.05,;-4.22,-16.72,;-3.46,-15.38,;-1.93,-15.38,;-1.17,-14.04,;-1.95,-12.72,;-3.49,-12.73,;-4.24,-14.06,;-5.76,-16.73,;-6.52,-15.41,;-8.06,-15.41,;-8.81,-16.74,;-8.02,-18.07,;-6.51,-18.06,;6.49,-17.97,;6.49,-19.63,;7.92,-17.14,)|
Show InChI InChI=1S/C31H38N2O/c1-22(2)26-14-15-28(34-3)27(20-26)21-32-30-25-16-18-33(19-17-25)31(30)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20,22,25,29-32H,16-19,21H2,1-3H3/t30-,31-/m0/s1
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420n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to human CYP2D6 using bufuralol as substrate


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50262279
PNG
((2S,3S)-N-((6-methoxy-3-methyl-3-(trifluoromethyl)...)
Show SMILES COc1cc2COC(C)(c2cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(F)(F)F |r|
Show InChI InChI=1S/C23H27F3N2O2/c1-22(23(24,25)26)18-11-16(20(29-2)12-17(18)14-30-22)13-28-19-9-6-10-27-21(19)15-7-4-3-5-8-15/h3-5,7-8,11-12,19,21,27-28H,6,9-10,13-14H2,1-2H3/t19-,21-,22?/m0/s1
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660n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to human CYP2D6 using bufuralol as substrate


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50224198
PNG
((2S,3S)-N-(2-methoxy-5-(1,1,1-trifluoro-2-methylpr...)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C)(C)C(F)(F)F |r|
Show InChI InChI=1S/C23H29F3N2O/c1-22(2,23(24,25)26)18-11-12-20(29-3)17(14-18)15-28-19-10-7-13-27-21(19)16-8-5-4-6-9-16/h4-6,8-9,11-12,14,19,21,27-28H,7,10,13,15H2,1-3H3/t19-,21-/m0/s1
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840n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to human CYP2D6 using bufuralol as substrate


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50262337
PNG
((2S,3S)-N-(5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2...)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C22H24F6N2O/c1-31-18-10-9-15(20(21(23,24)25)22(26,27)28)12-16(18)13-30-17-8-5-11-29-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19-20,29-30H,5,8,11,13H2,1H3/t17-,19-/m0/s1
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2.10E+3n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to human CYP2D6 using bufuralol as substrate


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50262281
PNG
((2S,3S)-3-[2-Methoxy-5-(2,2,2-trifluoroethyl)benzy...)
Show SMILES COc1ccc(CC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1 |r|
Show InChI InChI=1S/C21H25F3N2O/c1-27-19-10-9-15(13-21(22,23)24)12-17(19)14-26-18-8-5-11-25-20(18)16-6-3-2-4-7-16/h2-4,6-7,9-10,12,18,20,25-26H,5,8,11,13-14H2,1H3/t18-,20-/m0/s1
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4.25E+3n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to human CYP2D6 using bufuralol as substrate


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50262279
PNG
((2S,3S)-N-((6-methoxy-3-methyl-3-(trifluoromethyl)...)
Show SMILES COc1cc2COC(C)(c2cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(F)(F)F |r|
Show InChI InChI=1S/C23H27F3N2O2/c1-22(23(24,25)26)18-11-16(20(29-2)12-17(18)14-30-22)13-28-19-9-6-10-27-21(19)15-7-4-3-5-8-15/h3-5,7-8,11-12,19,21,27-28H,6,9-10,13-14H2,1-2H3/t19-,21-,22?/m0/s1
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n/an/a 0.160n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from NK1 receptor in human IM9 cells


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50224198
PNG
((2S,3S)-N-(2-methoxy-5-(1,1,1-trifluoro-2-methylpr...)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C)(C)C(F)(F)F |r|
Show InChI InChI=1S/C23H29F3N2O/c1-22(2,23(24,25)26)18-11-12-20(29-3)17(14-18)15-28-19-10-7-13-27-21(19)16-8-5-4-6-9-16/h4-6,8-9,11-12,14,19,21,27-28H,7,10,13,15H2,1-3H3/t19-,21-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from NK1 receptor in human IM9 cells


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50262510
PNG
(CHEMBL477365 | R/S-(2S,3S)-3-[((6-Methoxy-1-methyl...)
Show SMILES COc1cc2CCCC(C)(c2cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(F)(F)F |r|
Show InChI InChI=1S/C25H31F3N2O/c1-24(25(26,27)28)12-6-10-18-15-22(31-2)19(14-20(18)24)16-30-21-11-7-13-29-23(21)17-8-4-3-5-9-17/h3-5,8-9,14-15,21,23,29-30H,6-7,10-13,16H2,1-2H3/t21-,23-,24?/m0/s1
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n/an/a 0.210n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from NK1 receptor in human IM9 cells


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50262510
PNG
(CHEMBL477365 | R/S-(2S,3S)-3-[((6-Methoxy-1-methyl...)
Show SMILES COc1cc2CCCC(C)(c2cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(F)(F)F |r|
Show InChI InChI=1S/C25H31F3N2O/c1-24(25(26,27)28)12-6-10-18-15-22(31-2)19(14-20(18)24)16-30-21-11-7-13-29-23(21)17-8-4-3-5-9-17/h3-5,8-9,14-15,21,23,29-30H,6-7,10-13,16H2,1-2H3/t21-,23-,24?/m0/s1
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n/an/a 0.340n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from NK1 receptor in human IM9 cells


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50261732
PNG
((2S,3S)-N-(((S)-6-methoxy-1-methyl-1-(trifluoromet...)
Show SMILES COc1cc2CCO[C@@](C)(c2cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(F)(F)F |r|
Show InChI InChI=1S/C24H29F3N2O2/c1-23(24(25,26)27)19-13-18(21(30-2)14-17(19)10-12-31-23)15-29-20-9-6-11-28-22(20)16-7-4-3-5-8-16/h3-5,7-8,13-14,20,22,28-29H,6,9-12,15H2,1-2H3/t20-,22-,23-/m0/s1
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n/an/a 0.340n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from NK1 receptor in human IM9 cells


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50262395
PNG
(CHEMBL478620 | R/S-(2S,3S)-N-((6-methoxy-3-(triflu...)
Show SMILES COc1cc2CCC(c2cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(F)(F)F |r|
Show InChI InChI=1S/C23H27F3N2O/c1-29-21-13-16-9-10-19(23(24,25)26)18(16)12-17(21)14-28-20-8-5-11-27-22(20)15-6-3-2-4-7-15/h2-4,6-7,12-13,19-20,22,27-28H,5,8-11,14H2,1H3/t19?,20-,22-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from NK1 receptor in human IM9 cells


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50262280
PNG
(CHEMBL513351 | R/S-(2S,3S)-N-(2-methoxy-5-(1,1,1-t...)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C)C(F)(F)F |r|
Show InChI InChI=1S/C22H27F3N2O/c1-15(22(23,24)25)17-10-11-20(28-2)18(13-17)14-27-19-9-6-12-26-21(19)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,15,19,21,26-27H,6,9,12,14H2,1-2H3/t15?,19-,21-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from NK1 receptor in human IM9 cells


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50067935
PNG
((2-Methoxy-5-trifluoromethoxy-benzyl)-((2S,3S)-2-p...)
Show SMILES COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1 |r|
Show InChI InChI=1S/C20H23F3N2O2/c1-26-18-10-9-16(27-20(21,22)23)12-15(18)13-25-17-8-5-11-24-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,24-25H,5,8,11,13H2,1H3/t17-,19-/m0/s1
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Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from NK1 receptor in human IM9 cells


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50262453
PNG
(CHEMBL479049 | R/S-(2S,3S)-N-((3-methoxy-8-(triflu...)
Show SMILES COc1cc2CCCC(c2cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(F)(F)F |r|
Show InChI InChI=1S/C24H29F3N2O/c1-30-22-14-17-9-5-10-20(24(25,26)27)19(17)13-18(22)15-29-21-11-6-12-28-23(21)16-7-3-2-4-8-16/h2-4,7-8,13-14,20-21,23,28-29H,5-6,9-12,15H2,1H3/t20?,21-,23-/m0/s1
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Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from NK1 receptor in human IM9 cells


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50262336
PNG
(CHEMBL468163 | R/S-(2S,3S)-N-(2-methoxy-5-(1,2,2,2...)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(F)C(F)(F)F |r|
Show InChI InChI=1S/C21H24F4N2O/c1-28-18-10-9-15(20(22)21(23,24)25)12-16(18)13-27-17-8-5-11-26-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19-20,26-27H,5,8,11,13H2,1H3/t17-,19-,20?/m0/s1
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Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from NK1 receptor in human IM9 cells


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50262394
PNG
(CHEMBL515935 | R/S-(2S,3S)-N-(2-methoxy-5-(1,1,1-t...)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C)(OC)C(F)(F)F |r|
Show InChI InChI=1S/C23H29F3N2O2/c1-22(30-3,23(24,25)26)18-11-12-20(29-2)17(14-18)15-28-19-10-7-13-27-21(19)16-8-5-4-6-9-16/h4-6,8-9,11-12,14,19,21,27-28H,7,10,13,15H2,1-3H3/t19-,21-,22?/m0/s1
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Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from NK1 receptor in human IM9 cells


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50262395
PNG
(CHEMBL478620 | R/S-(2S,3S)-N-((6-methoxy-3-(triflu...)
Show SMILES COc1cc2CCC(c2cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(F)(F)F |r|
Show InChI InChI=1S/C23H27F3N2O/c1-29-21-13-16-9-10-19(23(24,25)26)18(16)12-17(21)14-28-20-8-5-11-27-22(20)15-6-3-2-4-7-15/h2-4,6-7,12-13,19-20,22,27-28H,5,8-11,14H2,1H3/t19?,20-,22-/m0/s1
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Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from NK1 receptor in human IM9 cells


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50262281
PNG
((2S,3S)-3-[2-Methoxy-5-(2,2,2-trifluoroethyl)benzy...)
Show SMILES COc1ccc(CC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1 |r|
Show InChI InChI=1S/C21H25F3N2O/c1-27-19-10-9-15(13-21(22,23)24)12-17(19)14-26-18-8-5-11-25-20(18)16-6-3-2-4-7-16/h2-4,6-7,9-10,12,18,20,25-26H,5,8,11,13-14H2,1H3/t18-,20-/m0/s1
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Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from NK1 receptor in human IM9 cells


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Sodium channel protein type II alpha subunit


(Rattus norvegicus)
BDBM50262566
PNG
((2S,3S)-3-[(1R)-6-Methoxy-1-methyl-1-trifluorometh...)
Show SMILES COc1cc2CCO[C@](C)(c2cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(F)(F)F |r|
Show InChI InChI=1S/C24H29F3N2O2/c1-23(24(25,26)27)19-13-18(21(30-2)14-17(19)10-12-31-23)15-29-20-9-6-11-28-22(20)16-7-4-3-5-8-16/h3-5,7-8,13-14,20,22,28-29H,6,9-12,15H2,1-2H3/t20-,22-,23+/m0/s1
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Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]batrachotoxinin from rat sodium channel type 2A subunit expressed in CHO-CNa2A cells by whole cell patch clamp technique


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair