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Compile Data Set for Download or QSAR

Found 121 hits with Last Name = 'tsuchiya' and Initial = 'm'   
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
Show InChI InChI=1/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+/s2
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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))
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
Show InChI InChI=1/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-/s2
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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))
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
Show InChI InChI=1/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-/s2
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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
Show InChI InChI=1/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-/s2
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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
Show InChI InChI=1/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?/s2
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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
Show InChI InChI=1/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-/s2
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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
Show InChI InChI=1/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?/s2
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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
Show InChI InChI=1/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-/s2
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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
Show InChI InChI=1/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-/s2
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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
Show InChI InChI=1/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-/s2
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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))
BDBM50069868
PNG
((2,5-Dimethoxy-benzyl)-((2S,3S)-2-phenyl-piperidin...)
Show SMILES COc1ccc(OC)c(CN[C@H]2CCCN[C@H]2c2ccccc2)c1
Show InChI InChI=1S/C20H26N2O2/c1-23-17-10-11-19(24-2)16(13-17)14-22-18-9-6-12-21-20(18)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18,20-22H,6,9,12,14H2,1-2H3/t18-,20-/m0/s1
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n/an/a 0.0900n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity for Tachykinin receptor 1 as displacement of [3H]-Substance P in human IM-9 cells


Bioorg Med Chem Lett 8: 281-4 (1999)


Article DOI: 10.1016/s0960-894x(98)00012-2
BindingDB Entry DOI: 10.7270/Q2Z60PK8
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50069863
PNG
(CHEMBL329007 | N-{4-Methoxy-3-[((2S,3S)-2-phenyl-p...)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)N(C)S(C)(=O)=O
Show InChI InChI=1S/C21H29N3O3S/c1-24(28(3,25)26)18-11-12-20(27-2)17(14-18)15-23-19-10-7-13-22-21(19)16-8-5-4-6-9-16/h4-6,8-9,11-12,14,19,21-23H,7,10,13,15H2,1-3H3/t19-,21-/m0/s1
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n/an/a 0.110n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity for Tachykinin receptor 1 as displacement of [3H]-Substance P in human IM-9 cells


Bioorg Med Chem Lett 8: 281-4 (1999)


Article DOI: 10.1016/s0960-894x(98)00012-2
BindingDB Entry DOI: 10.7270/Q2Z60PK8
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50069870
PNG
((2-Ethoxy-5-trifluoromethoxy-benzyl)-((2S,3S)-2-ph...)
Show SMILES CCOc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
Show InChI InChI=1S/C21H25F3N2O2/c1-2-27-19-11-10-17(28-21(22,23)24)13-16(19)14-26-18-9-6-12-25-20(18)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18,20,25-26H,2,6,9,12,14H2,1H3/t18-,20-/m0/s1
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n/an/a 0.140n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity for Tachykinin receptor 1 as displacement of [3H]-Substance P in human IM-9 cells


Bioorg Med Chem Lett 8: 281-4 (1999)


Article DOI: 10.1016/s0960-894x(98)00012-2
BindingDB Entry DOI: 10.7270/Q2Z60PK8
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50069864
PNG
((5-Chloro-2-methoxy-benzyl)-((2S,3S)-2-phenyl-pipe...)
Show SMILES COc1ccc(Cl)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
Show InChI InChI=1S/C19H23ClN2O/c1-23-18-10-9-16(20)12-15(18)13-22-17-8-5-11-21-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,21-22H,5,8,11,13H2,1H3/t17-,19-/m0/s1
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n/an/a 0.140n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity for Tachykinin receptor 1 as displacement of [3H]-Substance P in human IM-9 cells


Bioorg Med Chem Lett 8: 281-4 (1999)


Article DOI: 10.1016/s0960-894x(98)00012-2
BindingDB Entry DOI: 10.7270/Q2Z60PK8
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
Show InChI InChI=1/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?/s2
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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))
BDBM50069865
PNG
((2-Isopropoxy-5-trifluoromethoxy-benzyl)-((2S,3S)-...)
Show SMILES CC(C)Oc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
Show InChI InChI=1S/C22H27F3N2O2/c1-15(2)28-20-11-10-18(29-22(23,24)25)13-17(20)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/t19-,21-/m0/s1
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n/an/a 0.180n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity for Tachykinin receptor 1 as displacement of [3H]-Substance P in human IM-9 cells


Bioorg Med Chem Lett 8: 281-4 (1999)


Article DOI: 10.1016/s0960-894x(98)00012-2
BindingDB Entry DOI: 10.7270/Q2Z60PK8
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
Show InChI InChI=1/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-/s2
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n/an/a 0.190n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity for Tachykinin receptor 1 as displacement of [3H]-Substance P in human IM-9 cells


Bioorg Med Chem Lett 8: 281-4 (1999)


Article DOI: 10.1016/s0960-894x(98)00012-2
BindingDB Entry DOI: 10.7270/Q2Z60PK8
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50178014
PNG
(CHEMBL370164 | N-(4-chlorophenyl)-2-(5-phenyl-7-(5...)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(-c2ccccc2)c2c(NCC(=O)Nc3ccc(Cl)cc3)ncnc12
Show InChI InChI=1S/C25H24ClN5O4/c1-14-21(33)22(34)25(35-14)31-12-18(15-5-3-2-4-6-15)20-23(28-13-29-24(20)31)27-11-19(32)30-17-9-7-16(26)8-10-17/h2-10,12-14,21-22,25,33-34H,11H2,1H3,(H,30,32)(H,27,28,29)/t14-,21-,22-,25-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human adenosine kinase


J Med Chem 48: 7808-20 (2005)


Article DOI: 10.1021/jm050394a
BindingDB Entry DOI: 10.7270/Q22V2FPZ
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
Show InChI InChI=1/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-/s2
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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
Show InChI InChI=1/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?/s2
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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
Adenosine kinase


(Homo sapiens (Human))
BDBM50174602
PNG
((4R,5R,6S)-5-[4-(4-Fluoro-phenylamino)-5-phenyl-py...)
Show SMILES O[C@@H]1[C@H](O)C2(CC2)O[C@H]1n1cc(-c2ccccc2)c2c(Nc3ccc(F)cc3)ncnc12
Show InChI InChI=1S/C24H21FN4O3/c25-15-6-8-16(9-7-15)28-21-18-17(14-4-2-1-3-5-14)12-29(22(18)27-13-26-21)23-19(30)20(31)24(32-23)10-11-24/h1-9,12-13,19-20,23,30-31H,10-11H2,(H,26,27,28)/t19-,20+,23-/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



Metabasis Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant adenosine kinase using [14C]-AMP as radioligand


J Med Chem 48: 6430-41 (2005)


Article DOI: 10.1021/jm0503650
BindingDB Entry DOI: 10.7270/Q2DV1JFS
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
Show InChI InChI=1/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-/s2
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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))
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
Show InChI InChI=1/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?/s2
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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))
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
Show InChI InChI=1/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-/s2
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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
Show InChI InChI=1/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-/s2
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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))
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
Show InChI InChI=1/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-/s2
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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))
BDBM50069862
PNG
((2-Difluoromethoxy-benzyl)-((2S,3S)-2-phenyl-piper...)
Show SMILES FC(F)Oc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1
Show InChI InChI=1S/C19H22F2N2O/c20-19(21)24-17-11-5-4-9-15(17)13-23-16-10-6-12-22-18(16)14-7-2-1-3-8-14/h1-5,7-9,11,16,18-19,22-23H,6,10,12-13H2/t16-,18-/m0/s1
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n/an/a 0.410n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity for Tachykinin receptor 1 as displacement of [3H]-Substance P in human IM-9 cells


Bioorg Med Chem Lett 8: 281-4 (1999)


Article DOI: 10.1016/s0960-894x(98)00012-2
BindingDB Entry DOI: 10.7270/Q2Z60PK8
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50069867
PNG
((2-Isopropoxy-benzyl)-((2S,3S)-2-phenyl-piperidin-...)
Show SMILES CC(C)Oc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1
Show InChI InChI=1S/C21H28N2O/c1-16(2)24-20-13-7-6-11-18(20)15-23-19-12-8-14-22-21(19)17-9-4-3-5-10-17/h3-7,9-11,13,16,19,21-23H,8,12,14-15H2,1-2H3/t19-,21-/m0/s1
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n/an/a 0.460n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity for Tachykinin receptor 1 as displacement of [3H]-Substance P in human IM-9 cells


Bioorg Med Chem Lett 8: 281-4 (1999)


Article DOI: 10.1016/s0960-894x(98)00012-2
BindingDB Entry DOI: 10.7270/Q2Z60PK8
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50134740
PNG
((1R,4S,5R)-2-Hydroxymethyl-5-(5-phenyl-4-phenylami...)
Show SMILES OC[C@@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(-c2ccccc2)c2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C23H22N4O4/c28-12-17-19(29)20(30)23(31-17)27-11-16(14-7-3-1-4-8-14)18-21(24-13-25-22(18)27)26-15-9-5-2-6-10-15/h1-11,13,17,19-20,23,28-30H,12H2,(H,24,25,26)/t17-,19+,20+,23+/m0/s1
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n/an/a 0.470n/an/an/an/an/an/a



Metabasis Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant adenosine kinase using [14C]-AMP as radioligand


J Med Chem 48: 6430-41 (2005)


Article DOI: 10.1021/jm0503650
BindingDB Entry DOI: 10.7270/Q2DV1JFS
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50030232
PNG
((S)-((S)-2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl...)
Show SMILES COc1ccccc1CNC1C2CCN(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 0.480n/an/an/an/an/an/a



Pfizer, Inc.

Curated by ChEMBL


Assay Description
Tested in vitro for the binding affinity towards NK1 receptor in human IM-9 cells using [125I]-labeled bolton-hunter substance P as ligand


J Med Chem 37: 2831-40 (1994)


Article DOI: 10.1021/jm00044a002
BindingDB Entry DOI: 10.7270/Q2CZ365J
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50000041
PNG
((+) (2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-a...)
Show SMILES COc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1
Show InChI InChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3/t17-,19-/m0/s1
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n/an/a 0.490n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity for Tachykinin receptor 1 as displacement of [3H]-Substance P in human IM-9 cells


Bioorg Med Chem Lett 8: 281-4 (1999)


Article DOI: 10.1016/s0960-894x(98)00012-2
BindingDB Entry DOI: 10.7270/Q2Z60PK8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine kinase


(Homo sapiens (Human))
BDBM50090887
PNG
((1R,4S,5R)-2-Methyl-5-(5-phenyl-4-phenylamino-pyrr...)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(-c2ccccc2)c2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C23H22N4O3/c1-14-19(28)20(29)23(30-14)27-12-17(15-8-4-2-5-9-15)18-21(24-13-25-22(18)27)26-16-10-6-3-7-11-16/h2-14,19-20,23,28-29H,1H3,(H,24,25,26)/t14-,19-,20-,23-/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Metabasis Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant adenosine kinase using [14C]-AMP as radioligand


J Med Chem 48: 6430-41 (2005)


Article DOI: 10.1021/jm0503650
BindingDB Entry DOI: 10.7270/Q2DV1JFS
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50178003
PNG
(CHEMBL370011 | N-cyclopropyl-2-(5-phenyl-7-(5-deox...)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(-c2ccccc2)c2c(NCC(=S)NC3CC3)ncnc12
Show InChI InChI=1S/C22H25N5O3S/c1-12-18(28)19(29)22(30-12)27-10-15(13-5-3-2-4-6-13)17-20(24-11-25-21(17)27)23-9-16(31)26-14-7-8-14/h2-6,10-12,14,18-19,22,28-29H,7-9H2,1H3,(H,26,31)(H,23,24,25)/t12-,18-,19-,22-/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human adenosine kinase


J Med Chem 48: 7808-20 (2005)


Article DOI: 10.1021/jm050394a
BindingDB Entry DOI: 10.7270/Q22V2FPZ
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50178015
PNG
(2-(5-phenyl-7-(5-deoxy-beta-D-ribofuranosyl)-pyrro...)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(-c2ccccc2)c2c(NCC(=O)Nc3ccccc3)ncnc12
Show InChI InChI=1S/C25H25N5O4/c1-15-21(32)22(33)25(34-15)30-13-18(16-8-4-2-5-9-16)20-23(27-14-28-24(20)30)26-12-19(31)29-17-10-6-3-7-11-17/h2-11,13-15,21-22,25,32-33H,12H2,1H3,(H,29,31)(H,26,27,28)/t15-,21-,22-,25-/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human adenosine kinase


J Med Chem 48: 7808-20 (2005)


Article DOI: 10.1021/jm050394a
BindingDB Entry DOI: 10.7270/Q22V2FPZ
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50090887
PNG
((1R,4S,5R)-2-Methyl-5-(5-phenyl-4-phenylamino-pyrr...)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(-c2ccccc2)c2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C23H22N4O3/c1-14-19(28)20(29)23(30-14)27-12-17(15-8-4-2-5-9-15)18-21(24-13-25-22(18)27)26-16-10-6-3-7-11-16/h2-14,19-20,23,28-29H,1H3,(H,24,25,26)/t14-,19-,20-,23-/m1/s1
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Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human adenosine kinase


J Med Chem 48: 7808-20 (2005)


Article DOI: 10.1021/jm050394a
BindingDB Entry DOI: 10.7270/Q22V2FPZ
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
Show InChI InChI=1/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-/s2
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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))
BDBM50069860
PNG
((5-Dimethylamino-2-methoxy-benzyl)-((2S,3S)-2-phen...)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)N(C)C
Show InChI InChI=1S/C21H29N3O/c1-24(2)18-11-12-20(25-3)17(14-18)15-23-19-10-7-13-22-21(19)16-8-5-4-6-9-16/h4-6,8-9,11-12,14,19,21-23H,7,10,13,15H2,1-3H3/t19-,21-/m0/s1
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n/an/a 0.560n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity for Tachykinin receptor 1 as displacement of [3H]-Substance P in human IM-9 cells


Bioorg Med Chem Lett 8: 281-4 (1999)


Article DOI: 10.1016/s0960-894x(98)00012-2
BindingDB Entry DOI: 10.7270/Q2Z60PK8
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50178007
PNG
(2-(5-phenyl-7-(beta-D-erythrofuranosyl)-pyrrolo[2,...)
Show SMILES O[C@@H]1CO[C@H]([C@@H]1O)n1cc(-c2ccccc2)c2c(NCC(=O)Nc3ccccc3)ncnc12
Show InChI InChI=1S/C24H23N5O4/c30-18-13-33-24(21(18)32)29-12-17(15-7-3-1-4-8-15)20-22(26-14-27-23(20)29)25-11-19(31)28-16-9-5-2-6-10-16/h1-10,12,14,18,21,24,30,32H,11,13H2,(H,28,31)(H,25,26,27)/t18-,21-,24-/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human adenosine kinase


J Med Chem 48: 7808-20 (2005)


Article DOI: 10.1021/jm050394a
BindingDB Entry DOI: 10.7270/Q22V2FPZ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
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=1/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-/s2
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n/an/a 0.610n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity for Tachykinin receptor 1 as displacement of [3H]-Substance P in human IM-9 cells


Bioorg Med Chem Lett 8: 281-4 (1999)


Article DOI: 10.1016/s0960-894x(98)00012-2
BindingDB Entry DOI: 10.7270/Q2Z60PK8
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
Show InChI InChI=1/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?/s2
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n/an/a 0.700n/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))
BDBM50069869
PNG
(((2S,3S)-2-Phenyl-piperidin-3-yl)-(2-trifluorometh...)
Show SMILES FC(F)(F)Oc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1
Show InChI InChI=1S/C19H21F3N2O/c20-19(21,22)25-17-11-5-4-9-15(17)13-24-16-10-6-12-23-18(16)14-7-2-1-3-8-14/h1-5,7-9,11,16,18,23-24H,6,10,12-13H2/t16-,18-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity for Tachykinin receptor 1 as displacement of [3H]-Substance P in human IM-9 cells


Bioorg Med Chem Lett 8: 281-4 (1999)


Article DOI: 10.1016/s0960-894x(98)00012-2
BindingDB Entry DOI: 10.7270/Q2Z60PK8
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50178023
PNG
(2-(5-phenyl-7-(5-deoxy-beta-D-ribofuranosyl)-pyrro...)
Show SMILES CNC(=O)CNc1ncnc2n(cc(-c3ccccc3)c12)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C20H23N5O4/c1-11-16(27)17(28)20(29-11)25-9-13(12-6-4-3-5-7-12)15-18(22-8-14(26)21-2)23-10-24-19(15)25/h3-7,9-11,16-17,20,27-28H,8H2,1-2H3,(H,21,26)(H,22,23,24)/t11-,16-,17-,20-/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human adenosine kinase


J Med Chem 48: 7808-20 (2005)


Article DOI: 10.1021/jm050394a
BindingDB Entry DOI: 10.7270/Q22V2FPZ
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50134753
PNG
((1R,4S,5R)-2-Methyl-5-(5-phenyl-4-phenylamino-pyrr...)
Show SMILES C[C@@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(-c2ccccc2)c2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C23H22N4O3/c1-14-19(28)20(29)23(30-14)27-12-17(15-8-4-2-5-9-15)18-21(24-13-25-22(18)27)26-16-10-6-3-7-11-16/h2-14,19-20,23,28-29H,1H3,(H,24,25,26)/t14-,19+,20+,23+/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Metabasis Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant adenosine kinase using [14C]-AMP as radioligand


J Med Chem 48: 6430-41 (2005)


Article DOI: 10.1021/jm0503650
BindingDB Entry DOI: 10.7270/Q2DV1JFS
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50090883
PNG
((1R,4S,5R)-2-Hydroxymethyl-5-(5-phenyl-4-phenylami...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(-c2ccccc2)c2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C23H22N4O4/c28-12-17-19(29)20(30)23(31-17)27-11-16(14-7-3-1-4-8-14)18-21(24-13-25-22(18)27)26-15-9-5-2-6-10-15/h1-11,13,17,19-20,23,28-30H,12H2,(H,24,25,26)/t17-,19-,20-,23-/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



Metabasis Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant adenosine kinase using [14C]-AMP as radioligand


J Med Chem 48: 6430-41 (2005)


Article DOI: 10.1021/jm0503650
BindingDB Entry DOI: 10.7270/Q2DV1JFS
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
Show InChI InChI=1/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-/s2
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n/an/a 0.900n/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
Show InChI InChI=1/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-/s2
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n/an/a 0.900n/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))
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
Show InChI InChI=1/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?/s2
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n/an/a 0.900n/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
Adenosine kinase


(Homo sapiens (Human))
BDBM50178018
PNG
(2-(3-phenyl-1-(beta-D-ribofuranosyl)-pyrazolo[3,4-...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1nc(-c2ccccc2)c2c(NCC(=O)Nc3ccccc3)ncnc12
Show InChI InChI=1S/C24H24N6O5/c31-12-16-20(33)21(34)24(35-16)30-23-18(19(29-30)14-7-3-1-4-8-14)22(26-13-27-23)25-11-17(32)28-15-9-5-2-6-10-15/h1-10,13,16,20-21,24,31,33-34H,11-12H2,(H,28,32)(H,25,26,27)/t16-,20-,21-,24-/m1/s1
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n/an/a 0.900n/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human adenosine kinase


J Med Chem 48: 7808-20 (2005)


Article DOI: 10.1021/jm050394a
BindingDB Entry DOI: 10.7270/Q22V2FPZ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50030236
PNG
((S)-((S)-8-Benzhydryl-7-aza-tricyclo[4.3.1.0*3,7*]...)
Show SMILES COc1ccccc1CNC1C2CC3CCC(C2)N3[C@H]1C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C30H34N2O/c1-33-27-15-9-8-14-23(27)20-31-29-24-18-25-16-17-26(19-24)32(25)30(29)28(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,24-26,28-31H,16-20H2,1H3/t24?,25?,26?,29?,30-/m0/s1
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n/an/a 0.920n/an/an/an/an/an/a



Pfizer, Inc.

Curated by ChEMBL


Assay Description
Tested in vitro for the binding affinity towards NK1 receptor in human IM-9 cells using [125I]-labeled bolton-hunter substance P as ligand


J Med Chem 37: 2831-40 (1994)


Article DOI: 10.1021/jm00044a002
BindingDB Entry DOI: 10.7270/Q2CZ365J
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))
BDBM50178027
PNG
(CHEMBL438449 | N-cyclopentyl-2-(5-phenyl-7-(5-deox...)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(-c2ccccc2)c2c(NCC(=O)NC3CCCC3)ncnc12
Show InChI InChI=1S/C24H29N5O4/c1-14-20(31)21(32)24(33-14)29-12-17(15-7-3-2-4-8-15)19-22(26-13-27-23(19)29)25-11-18(30)28-16-9-5-6-10-16/h2-4,7-8,12-14,16,20-21,24,31-32H,5-6,9-11H2,1H3,(H,28,30)(H,25,26,27)/t14-,20-,21-,24-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human adenosine kinase


J Med Chem 48: 7808-20 (2005)


Article DOI: 10.1021/jm050394a
BindingDB Entry DOI: 10.7270/Q22V2FPZ
More data for this
Ligand-Target Pair
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