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Compile Data Set for Download or QSAR

Found 380 hits with Last Name = 'valentine' and Initial = 'j'   
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
Glycine transporter 1


(Homo sapiens (Human))
BDBM50309960
PNG
((exo)-1-Methyl-1H-imidazole-4-carboxylic acid(3-tr...)
Show SMILES Cn1cnc(c1)C(=O)N(Cc1ccc(F)c(c1)C(F)(F)F)[C@@H]1C[C@@H]2CNC[C@@H]2C1 |r|
Show InChI InChI=1S/C20H22F4N4O/c1-27-10-18(26-11-27)19(29)28(15-5-13-7-25-8-14(13)6-15)9-12-2-3-17(21)16(4-12)20(22,23)24/h2-4,10-11,13-15,25H,5-9H2,1H3/t13-,14+,15-
KEGG

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1.70n/an/an/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Displacement of tritiated NPTS from human glycine transporter 1 expressed in HEK293 cells


Bioorg Med Chem Lett 20: 907-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.071
BindingDB Entry DOI: 10.7270/Q2Z31ZR5
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM50293568
PNG
(CHEMBL563761 | Cis-N-(3-Chlorobenzyl)-N-(-4-aminoc...)
Show SMILES Cn1cnc(c1)C(=O)N(Cc1cccc(Cl)c1)[C@@H]1CC[C@H](N)CC1 |r,wU:17.18,20.22,(3.36,-16.16,;4.05,-14.78,;3.34,-13.41,;4.42,-12.32,;5.8,-13.01,;5.57,-14.53,;7.16,-12.3,;7.23,-10.76,;8.46,-13.13,;9.83,-12.42,;11.12,-13.25,;11.05,-14.78,;12.34,-15.61,;13.71,-14.9,;13.78,-13.36,;15.14,-12.64,;12.48,-12.54,;8.39,-14.67,;7.02,-15.37,;6.95,-16.9,;8.24,-17.73,;8.16,-19.27,;9.61,-17.03,;9.69,-15.48,)|
Show InChI InChI=1S/C18H23ClN4O/c1-22-11-17(21-12-22)18(24)23(16-7-5-15(20)6-8-16)10-13-3-2-4-14(19)9-13/h2-4,9,11-12,15-16H,5-8,10,20H2,1H3/t15-,16+
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1.80n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to GlyT1


Bioorg Med Chem Lett 19: 2974-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.035
BindingDB Entry DOI: 10.7270/Q2F76CKH
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM50309961
PNG
(CHEMBL3217125 | N-((cis)-4-aminocyclohexyl)-N-(3-c...)
Show SMILES Cl.Cl.Cl.Cn1cnc(c1)C(=O)N(Cc1cccc(Cl)c1)[C@@H]1CC[C@H](N)CC1 |r,wU:20.18,23.22,(13.03,-2.95,;10.47,-2.95,;7.9,-2.95,;2.49,-8.74,;3.22,-7.74,;4.76,-7.75,;5.24,-6.29,;3.99,-5.4,;2.75,-6.28,;4,-3.86,;5.07,-3.24,;2.66,-3.08,;2.67,-1.54,;1.33,-.77,;,-1.54,;-1.33,-.77,;-1.33,.77,;,1.54,;,2.77,;1.33,.77,;1.33,-3.85,;-0,-3.08,;-1.34,-3.84,;-1.34,-5.38,;-2.41,-6,;-.01,-6.16,;1.32,-5.39,)|
Show InChI InChI=1S/C18H23ClN4O/c1-22-11-17(21-12-22)18(24)23(16-7-5-15(20)6-8-16)10-13-3-2-4-14(19)9-13/h2-4,9,11-12,15-16H,5-8,10,20H2,1H3/t15-,16+
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1.80n/an/an/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Displacement of tritiated NPTS from human glycine transporter 1 expressed in HEK293 cells


Bioorg Med Chem Lett 20: 907-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.071
BindingDB Entry DOI: 10.7270/Q2Z31ZR5
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM50309959
PNG
((exo)-1-methyl-N-(octahydrocyclopenta[c]pyrrol-5-y...)
Show SMILES Cn1cnc(c1)C(=O)N(Cc1cccc(OC(F)(F)F)c1)[C@@H]1C[C@@H]2CNC[C@@H]2C1 |r|
Show InChI InChI=1S/C20H23F3N4O2/c1-26-11-18(25-12-26)19(28)27(16-6-14-8-24-9-15(14)7-16)10-13-3-2-4-17(5-13)29-20(21,22)23/h2-5,11-12,14-16,24H,6-10H2,1H3/t14-,15+,16-
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2n/an/an/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Displacement of tritiated NPTS from human glycine transporter 1 expressed in HEK293 cells


Bioorg Med Chem Lett 20: 907-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.071
BindingDB Entry DOI: 10.7270/Q2Z31ZR5
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM50293558
PNG
(1-Methyl-1H-imidazole-4-carboxylic acid(3-ethyl-3-...)
Show SMILES CCN1C[C@H]2[C@H](CN(Cc3cccc(OC(F)(F)F)c3)C(=O)c3cn(C)cn3)[C@H]2C1 |r|
Show InChI InChI=1S/C21H25F3N4O2/c1-3-27-9-16-17(10-27)18(16)11-28(20(29)19-12-26(2)13-25-19)8-14-5-4-6-15(7-14)30-21(22,23)24/h4-7,12-13,16-18H,3,8-11H2,1-2H3/t16-,17+,18+
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2.20n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to GlyT1


Bioorg Med Chem Lett 19: 2974-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.035
BindingDB Entry DOI: 10.7270/Q2F76CKH
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM50293557
PNG
((R)-N[3-phenyl-3-(4'-(4-toluoyl)phenoxy)-propyl]sa...)
Show SMILES CN(CC[C@@H](Oc1ccc(cc1)C(=O)c1ccc(C)cc1)c1ccccc1)CC(O)=O |r|
Show InChI InChI=1S/C26H27NO4/c1-19-8-10-21(11-9-19)26(30)22-12-14-23(15-13-22)31-24(20-6-4-3-5-7-20)16-17-27(2)18-25(28)29/h3-15,24H,16-18H2,1-2H3,(H,28,29)/t24-/m1/s1
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2.30n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to GlyT1


Bioorg Med Chem Lett 19: 2974-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.035
BindingDB Entry DOI: 10.7270/Q2F76CKH
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM50293559
PNG
(1-Methyl-1H-imidazole-4-carboxylic acid(3-cyclopro...)
Show SMILES Cn1cnc(c1)C(=O)N(C[C@H]1[C@@H]2CN(CC3CC3)C[C@H]12)Cc1cccc(OC(F)(F)F)c1 |r|
Show InChI InChI=1S/C23H27F3N4O2/c1-28-13-21(27-14-28)22(31)30(9-16-3-2-4-17(7-16)32-23(24,25)26)12-20-18-10-29(11-19(18)20)8-15-5-6-15/h2-4,7,13-15,18-20H,5-6,8-12H2,1H3/t18-,19+,20+
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2.30n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to GlyT1


Bioorg Med Chem Lett 19: 2974-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.035
BindingDB Entry DOI: 10.7270/Q2F76CKH
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM50293560
PNG
(1-Methyl-1H-imidazole-4-carboxylic acid(3-methyl-3...)
Show SMILES CN1C[C@H]2[C@H](CN(Cc3cccc(OC(F)(F)F)c3)C(=O)c3cn(C)cn3)[C@H]2C1 |r|
Show InChI InChI=1S/C20H23F3N4O2/c1-25-8-15-16(9-25)17(15)10-27(19(28)18-11-26(2)12-24-18)7-13-4-3-5-14(6-13)29-20(21,22)23/h3-6,11-12,15-17H,7-10H2,1-2H3/t15-,16+,17+
KEGG

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2.30n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to GlyT1


Bioorg Med Chem Lett 19: 2974-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.035
BindingDB Entry DOI: 10.7270/Q2F76CKH
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM50309958
PNG
((exo)-1-Methyl-1H-imidazole-4-carboxylic acid(3-cy...)
Show SMILES Cn1cnc(c1)C(=O)N(Cc1ccc(F)c(OC2CCCC2)c1)[C@@H]1C[C@@H]2CNC[C@@H]2C1 |r|
Show InChI InChI=1S/C24H31FN4O2/c1-28-14-22(27-15-28)24(30)29(19-9-17-11-26-12-18(17)10-19)13-16-6-7-21(25)23(8-16)31-20-4-2-3-5-20/h6-8,14-15,17-20,26H,2-5,9-13H2,1H3/t17-,18+,19-
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2.40n/an/an/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Displacement of tritiated NPTS from human glycine transporter 1 expressed in HEK293 cells


Bioorg Med Chem Lett 20: 907-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.071
BindingDB Entry DOI: 10.7270/Q2Z31ZR5
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM50309954
PNG
((exo)-1-methyl-N-(2-methyloctahydrocyclopenta[c]py...)
Show SMILES CN1C[C@@H]2C[C@@H](C[C@@H]2C1)N(Cc1cccc(OC(F)(F)F)c1)C(=O)c1cn(C)cn1 |r|
Show InChI InChI=1S/C21H25F3N4O2/c1-26-10-15-7-17(8-16(15)11-26)28(20(29)19-12-27(2)13-25-19)9-14-4-3-5-18(6-14)30-21(22,23)24/h3-6,12-13,15-17H,7-11H2,1-2H3/t15-,16+,17-
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2.5n/an/an/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Displacement of tritiated NPTS from human glycine transporter 1 expressed in HEK293 cells


Bioorg Med Chem Lett 20: 907-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.071
BindingDB Entry DOI: 10.7270/Q2Z31ZR5
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM50309963
PNG
((exo)-N-(2-ethyloctahydrocyclopenta[c]pyrrol-5-yl)...)
Show SMILES CCN1C[C@@H]2C[C@@H](C[C@@H]2C1)N(Cc1ccc(F)c(c1)C(F)(F)F)C(=O)c1cn(C)cn1 |r|
Show InChI InChI=1S/C22H26F4N4O/c1-3-29-10-15-7-17(8-16(15)11-29)30(21(31)20-12-28(2)13-27-20)9-14-4-5-19(23)18(6-14)22(24,25)26/h4-6,12-13,15-17H,3,7-11H2,1-2H3/t15-,16+,17-
KEGG

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2.60n/an/an/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Displacement of tritiated NPTS from human glycine transporter 1 expressed in HEK293 cells


Bioorg Med Chem Lett 20: 907-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.071
BindingDB Entry DOI: 10.7270/Q2Z31ZR5
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM50309966
PNG
((exo)-N-(2-(2-hydroxy-2-phenylethyl)octahydrocyclo...)
Show SMILES Cn1cnc(c1)C(=O)N(Cc1cccc(OC(F)(F)F)c1)[C@H]1C[C@H]2CN(CC(O)c3ccccc3)C[C@H]2C1 |r|
Show InChI InChI=1S/C28H31F3N4O3/c1-33-16-25(32-18-33)27(37)35(13-19-6-5-9-24(10-19)38-28(29,30)31)23-11-21-14-34(15-22(21)12-23)17-26(36)20-7-3-2-4-8-20/h2-10,16,18,21-23,26,36H,11-15,17H2,1H3/t21-,22+,23-,26?
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2.80n/an/an/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Displacement of tritiated NPTS from human glycine transporter 1 expressed in HEK293 cells


Bioorg Med Chem Lett 20: 907-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.071
BindingDB Entry DOI: 10.7270/Q2Z31ZR5
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM50309962
PNG
((exo)-1-Methyl-1H-imidazole-4-carboxylic acid(3-tr...)
Show SMILES CN1C[C@@H]2C[C@@H](C[C@@H]2C1)N(Cc1ccc(F)c(c1)C(F)(F)F)C(=O)c1cn(C)cn1 |r|
Show InChI InChI=1S/C21H24F4N4O/c1-27-9-14-6-16(7-15(14)10-27)29(20(30)19-11-28(2)12-26-19)8-13-3-4-18(22)17(5-13)21(23,24)25/h3-5,11-12,14-16H,6-10H2,1-2H3/t14-,15+,16-
KEGG

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2.90n/an/an/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Displacement of tritiated NPTS from human glycine transporter 1 expressed in HEK293 cells


Bioorg Med Chem Lett 20: 907-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.071
BindingDB Entry DOI: 10.7270/Q2Z31ZR5
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM50293561
PNG
(1-Methyl-1H-imidazole-4-carboxylic acid(3-cyclopen...)
Show SMILES Cn1cnc(c1)C(=O)N(C[C@H]1[C@@H]2CN(CC3CCCC3)C[C@H]12)Cc1cccc(OC(F)(F)F)c1 |r|
Show InChI InChI=1S/C25H31F3N4O2/c1-30-15-23(29-16-30)24(33)32(11-18-7-4-8-19(9-18)34-25(26,27)28)14-22-20-12-31(13-21(20)22)10-17-5-2-3-6-17/h4,7-9,15-17,20-22H,2-3,5-6,10-14H2,1H3/t20-,21+,22+
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3.80n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to GlyT1


Bioorg Med Chem Lett 19: 2974-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.035
BindingDB Entry DOI: 10.7270/Q2F76CKH
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM50309969
PNG
((exo)-N-(2-ethyloctahydrocyclopenta[c]pyrrol-5-yl)...)
Show SMILES CCN1C[C@@H]2C[C@@H](C[C@@H]2C1)N(Cc1cccc(OC(F)(F)F)c1)C(=O)c1cn(C)cn1 |r|
Show InChI InChI=1S/C22H27F3N4O2/c1-3-28-11-16-8-18(9-17(16)12-28)29(21(30)20-13-27(2)14-26-20)10-15-5-4-6-19(7-15)31-22(23,24)25/h4-7,13-14,16-18H,3,8-12H2,1-2H3/t16-,17+,18-
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3.80n/an/an/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Displacement of tritiated NPTS from human glycine transporter 1 expressed in HEK293 cells


Bioorg Med Chem Lett 20: 907-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.071
BindingDB Entry DOI: 10.7270/Q2Z31ZR5
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM50309970
PNG
((exo)-1-Methyl-1H-imidazole-4-carboxylic acid(3-cy...)
Show SMILES CN1C[C@@H]2C[C@@H](C[C@@H]2C1)N(Cc1ccc(F)c(OC2CCCC2)c1)C(=O)c1cn(C)cn1 |r|
Show InChI InChI=1S/C25H33FN4O2/c1-28-13-18-10-20(11-19(18)14-28)30(25(31)23-15-29(2)16-27-23)12-17-7-8-22(26)24(9-17)32-21-5-3-4-6-21/h7-9,15-16,18-21H,3-6,10-14H2,1-2H3/t18-,19+,20-
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3.80n/an/an/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Displacement of tritiated NPTS from human glycine transporter 1 expressed in HEK293 cells


Bioorg Med Chem Lett 20: 907-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.071
BindingDB Entry DOI: 10.7270/Q2Z31ZR5
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM50309957
PNG
((exo)-N-(3-isopropoxybenzyl)-1-methyl-N-(octahydro...)
Show SMILES CC(C)Oc1cccc(CN([C@@H]2C[C@@H]3CNC[C@@H]3C2)C(=O)c2cn(C)cn2)c1 |r|
Show InChI InChI=1S/C22H30N4O2/c1-15(2)28-20-6-4-5-16(7-20)12-26(22(27)21-13-25(3)14-24-21)19-8-17-10-23-11-18(17)9-19/h4-7,13-15,17-19,23H,8-12H2,1-3H3/t17-,18+,19-
KEGG

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4n/an/an/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Displacement of tritiated NPTS from human glycine transporter 1 expressed in HEK293 cells


Bioorg Med Chem Lett 20: 907-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.071
BindingDB Entry DOI: 10.7270/Q2Z31ZR5
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM50309968
PNG
((exo)-N-(2-(2-fluoropropyl)octahydrocyclopenta[c]p...)
Show SMILES CC(F)CN1C[C@@H]2C[C@@H](C[C@@H]2C1)N(Cc1cccc(OC(F)(F)F)c1)C(=O)c1cn(C)cn1 |r|
Show InChI InChI=1S/C23H28F4N4O2/c1-15(24)9-30-11-17-7-19(8-18(17)12-30)31(22(32)21-13-29(2)14-28-21)10-16-4-3-5-20(6-16)33-23(25,26)27/h3-6,13-15,17-19H,7-12H2,1-2H3/t15?,17-,18+,19-
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4.40n/an/an/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Displacement of tritiated NPTS from human glycine transporter 1 expressed in HEK293 cells


Bioorg Med Chem Lett 20: 907-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.071
BindingDB Entry DOI: 10.7270/Q2Z31ZR5
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM50293562
PNG
(1-Methyl-1H-imidazole-4-carboxylic acid(3-chloro-b...)
Show SMILES CCN1C[C@H]2[C@H](CN(Cc3cccc(Cl)c3)C(=O)c3cn(C)cn3)[C@H]2C1 |r|
Show InChI InChI=1S/C20H25ClN4O/c1-3-24-9-16-17(10-24)18(16)11-25(8-14-5-4-6-15(21)7-14)20(26)19-12-23(2)13-22-19/h4-7,12-13,16-18H,3,8-11H2,1-2H3/t16-,17+,18+
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4.60n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to GlyT1


Bioorg Med Chem Lett 19: 2974-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.035
BindingDB Entry DOI: 10.7270/Q2F76CKH
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM50309956
PNG
((exo)-N-(3-(cyclopentyloxy)benzyl)-1-methyl-N-(oct...)
Show SMILES Cn1cnc(c1)C(=O)N(Cc1cccc(OC2CCCC2)c1)[C@@H]1C[C@@H]2CNC[C@@H]2C1 |r|
Show InChI InChI=1S/C24H32N4O2/c1-27-15-23(26-16-27)24(29)28(20-10-18-12-25-13-19(18)11-20)14-17-5-4-8-22(9-17)30-21-6-2-3-7-21/h4-5,8-9,15-16,18-21,25H,2-3,6-7,10-14H2,1H3/t18-,19+,20-
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5.30n/an/an/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Displacement of tritiated NPTS from human glycine transporter 1 expressed in HEK293 cells


Bioorg Med Chem Lett 20: 907-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.071
BindingDB Entry DOI: 10.7270/Q2Z31ZR5
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM50309965
PNG
((exo)-1-Methyl-1H-imidazole-4-carboxylic acid(3-tr...)
Show SMILES Cn1cnc(c1)C(=O)N(Cc1cccc(OC(F)(F)F)c1)[C@H]1C[C@H]2CN(CC(C)(C)O)C[C@H]2C1 |r|
Show InChI InChI=1S/C24H31F3N4O3/c1-23(2,33)14-30-11-17-8-19(9-18(17)12-30)31(22(32)21-13-29(3)15-28-21)10-16-5-4-6-20(7-16)34-24(25,26)27/h4-7,13,15,17-19,33H,8-12,14H2,1-3H3/t17-,18+,19-
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5.70n/an/an/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Displacement of tritiated NPTS from human glycine transporter 1 expressed in HEK293 cells


Bioorg Med Chem Lett 20: 907-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.071
BindingDB Entry DOI: 10.7270/Q2Z31ZR5
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM50309967
PNG
((exo)-1-methyl-N-(3-(trifluoromethoxy)benzyl)-N-(2...)
Show SMILES Cn1cnc(c1)C(=O)N(Cc1cccc(OC(F)(F)F)c1)[C@H]1C[C@H]2CN(CCC(F)(F)F)C[C@H]2C1 |r|
Show InChI InChI=1S/C23H26F6N4O2/c1-31-13-20(30-14-31)21(34)33(10-15-3-2-4-19(7-15)35-23(27,28)29)18-8-16-11-32(12-17(16)9-18)6-5-22(24,25)26/h2-4,7,13-14,16-18H,5-6,8-12H2,1H3/t16-,17+,18-
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11n/an/an/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Displacement of tritiated NPTS from human glycine transporter 1 expressed in HEK293 cells


Bioorg Med Chem Lett 20: 907-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.071
BindingDB Entry DOI: 10.7270/Q2Z31ZR5
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM50293563
PNG
(1-Methyl-1H-imidazole-4-carboxylic acid(3-chloro-b...)
Show SMILES CN1C[C@H]2[C@H](CN(Cc3cccc(Cl)c3)C(=O)c3cn(C)cn3)[C@H]2C1 |r|
Show InChI InChI=1S/C19H23ClN4O/c1-22-8-15-16(9-22)17(15)10-24(7-13-4-3-5-14(20)6-13)19(25)18-11-23(2)12-21-18/h3-6,11-12,15-17H,7-10H2,1-2H3/t15-,16+,17+
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11n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to GlyT1


Bioorg Med Chem Lett 19: 2974-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.035
BindingDB Entry DOI: 10.7270/Q2F76CKH
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM50293564
PNG
(1-Methyl-1H-imidazole-4-carboxylic acid(3-chloro-4...)
Show SMILES CN1C[C@H]2[C@H](CN(Cc3ccc(F)c(Cl)c3)C(=O)c3cn(C)cn3)[C@H]2C1 |r|
Show InChI InChI=1S/C19H22ClFN4O/c1-23-7-13-14(8-23)15(13)9-25(19(26)18-10-24(2)11-22-18)6-12-3-4-17(21)16(20)5-12/h3-5,10-11,13-15H,6-9H2,1-2H3/t13-,14+,15+
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12n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to GlyT1


Bioorg Med Chem Lett 19: 2974-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.035
BindingDB Entry DOI: 10.7270/Q2F76CKH
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM50293565
PNG
(1-Methyl-1H-imidazole-4-carboxylic acid(3-aza-bicy...)
Show SMILES Cn1cnc(c1)C(=O)N(C[C@H]1[C@@H]2CNC[C@H]12)Cc1cccc(OC(F)(F)F)c1 |r|
Show InChI InChI=1S/C19H21F3N4O2/c1-25-10-17(24-11-25)18(27)26(9-16-14-6-23-7-15(14)16)8-12-3-2-4-13(5-12)28-19(20,21)22/h2-5,10-11,14-16,23H,6-9H2,1H3/t14-,15+,16+
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15n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to GlyT1


Bioorg Med Chem Lett 19: 2974-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.035
BindingDB Entry DOI: 10.7270/Q2F76CKH
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM50309964
PNG
((endo)-N-(4-fluoro-3-(trifluoromethyl)benzyl)-1-me...)
Show SMILES Cn1cnc(c1)C(=O)N(Cc1ccc(F)c(c1)C(F)(F)F)[C@H]1C[C@@H]2CNC[C@@H]2C1 |r|
Show InChI InChI=1S/C20H22F4N4O/c1-27-10-18(26-11-27)19(29)28(15-5-13-7-25-8-14(13)6-15)9-12-2-3-17(21)16(4-12)20(22,23)24/h2-4,10-11,13-15,25H,5-9H2,1H3/t13-,14+,15+
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27n/an/an/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Displacement of tritiated NPTS from human glycine transporter 1 expressed in HEK293 cells


Bioorg Med Chem Lett 20: 907-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.071
BindingDB Entry DOI: 10.7270/Q2Z31ZR5
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM50293566
PNG
(1-Methyl-1H-imidazole-4-carboxylic acid(3-aza-bicy...)
Show SMILES Cn1cnc(c1)C(=O)N(C[C@H]1[C@@H]2CNC[C@H]12)Cc1cccc(Cl)c1 |r|
Show InChI InChI=1S/C18H21ClN4O/c1-22-10-17(21-11-22)18(24)23(8-12-3-2-4-13(19)5-12)9-16-14-6-20-7-15(14)16/h2-5,10-11,14-16,20H,6-9H2,1H3/t14-,15+,16+
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95n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to GlyT1


Bioorg Med Chem Lett 19: 2974-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.035
BindingDB Entry DOI: 10.7270/Q2F76CKH
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM50293567
PNG
(1-Methyl-1H-imidazole-4-carboxylic acid(3-aza-bicy...)
Show SMILES Cn1cnc(c1)C(=O)N(C[C@H]1[C@@H]2CNC[C@H]12)Cc1ccc(F)c(Cl)c1 |r|
Show InChI InChI=1S/C18H20ClFN4O/c1-23-9-17(22-10-23)18(25)24(8-14-12-5-21-6-13(12)14)7-11-2-3-16(20)15(19)4-11/h2-4,9-10,12-14,21H,5-8H2,1H3/t12-,13+,14+
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109n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to GlyT1


Bioorg Med Chem Lett 19: 2974-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.035
BindingDB Entry DOI: 10.7270/Q2F76CKH
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50309966
PNG
((exo)-N-(2-(2-hydroxy-2-phenylethyl)octahydrocyclo...)
Show SMILES Cn1cnc(c1)C(=O)N(Cc1cccc(OC(F)(F)F)c1)[C@H]1C[C@H]2CN(CC(O)c3ccccc3)C[C@H]2C1 |r|
Show InChI InChI=1S/C28H31F3N4O3/c1-33-16-25(32-18-33)27(37)35(13-19-6-5-9-24(10-19)38-28(29,30)31)23-11-21-14-34(15-22(21)12-23)17-26(36)20-7-3-2-4-8-20/h2-10,16,18,21-23,26,36H,11-15,17H2,1H3/t21-,22+,23-,26?
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177n/an/an/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 20: 907-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.071
BindingDB Entry DOI: 10.7270/Q2Z31ZR5
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM50309955
PNG
((exo)-N-(3-(cyclopentyloxy)-4-methoxybenzyl)-1-met...)
Show SMILES COc1ccc(CN([C@@H]2C[C@@H]3CNC[C@@H]3C2)C(=O)c2cn(C)cn2)cc1OC1CCCC1 |r|
Show InChI InChI=1S/C25H34N4O3/c1-28-15-22(27-16-28)25(30)29(20-10-18-12-26-13-19(18)11-20)14-17-7-8-23(31-2)24(9-17)32-21-5-3-4-6-21/h7-9,15-16,18-21,26H,3-6,10-14H2,1-2H3/t18-,19+,20-
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>641n/an/an/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Displacement of tritiated NPTS from human glycine transporter 1 expressed in HEK293 cells


Bioorg Med Chem Lett 20: 907-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.071
BindingDB Entry DOI: 10.7270/Q2Z31ZR5
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50309959
PNG
((exo)-1-methyl-N-(octahydrocyclopenta[c]pyrrol-5-y...)
Show SMILES Cn1cnc(c1)C(=O)N(Cc1cccc(OC(F)(F)F)c1)[C@@H]1C[C@@H]2CNC[C@@H]2C1 |r|
Show InChI InChI=1S/C20H23F3N4O2/c1-26-11-18(25-12-26)19(28)27(16-6-14-8-24-9-15(14)7-16)10-13-3-2-4-17(5-13)29-20(21,22)23/h2-5,11-12,14-16,24H,6-10H2,1H3/t14-,15+,16-
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1.65E+3n/an/an/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 20: 907-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.071
BindingDB Entry DOI: 10.7270/Q2Z31ZR5
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50309962
PNG
((exo)-1-Methyl-1H-imidazole-4-carboxylic acid(3-tr...)
Show SMILES CN1C[C@@H]2C[C@@H](C[C@@H]2C1)N(Cc1ccc(F)c(c1)C(F)(F)F)C(=O)c1cn(C)cn1 |r|
Show InChI InChI=1S/C21H24F4N4O/c1-27-9-14-6-16(7-15(14)10-27)29(20(30)19-11-28(2)12-26-19)8-13-3-4-18(22)17(5-13)21(23,24)25/h3-5,11-12,14-16H,6-10H2,1-2H3/t14-,15+,16-
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2.10E+3n/an/an/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 20: 907-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.071
BindingDB Entry DOI: 10.7270/Q2Z31ZR5
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50309969
PNG
((exo)-N-(2-ethyloctahydrocyclopenta[c]pyrrol-5-yl)...)
Show SMILES CCN1C[C@@H]2C[C@@H](C[C@@H]2C1)N(Cc1cccc(OC(F)(F)F)c1)C(=O)c1cn(C)cn1 |r|
Show InChI InChI=1S/C22H27F3N4O2/c1-3-28-11-16-8-18(9-17(16)12-28)29(21(30)20-13-27(2)14-26-20)10-15-5-4-6-19(7-15)31-22(23,24)25/h4-7,13-14,16-18H,3,8-12H2,1-2H3/t16-,17+,18-
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2.11E+3n/an/an/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 20: 907-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.071
BindingDB Entry DOI: 10.7270/Q2Z31ZR5
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50309954
PNG
((exo)-1-methyl-N-(2-methyloctahydrocyclopenta[c]py...)
Show SMILES CN1C[C@@H]2C[C@@H](C[C@@H]2C1)N(Cc1cccc(OC(F)(F)F)c1)C(=O)c1cn(C)cn1 |r|
Show InChI InChI=1S/C21H25F3N4O2/c1-26-10-15-7-17(8-16(15)11-26)28(20(29)19-12-27(2)13-25-19)9-14-4-3-5-18(6-14)30-21(22,23)24/h3-6,12-13,15-17H,7-11H2,1-2H3/t15-,16+,17-
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2.56E+3n/an/an/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 20: 907-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.071
BindingDB Entry DOI: 10.7270/Q2Z31ZR5
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50309960
PNG
((exo)-1-Methyl-1H-imidazole-4-carboxylic acid(3-tr...)
Show SMILES Cn1cnc(c1)C(=O)N(Cc1ccc(F)c(c1)C(F)(F)F)[C@@H]1C[C@@H]2CNC[C@@H]2C1 |r|
Show InChI InChI=1S/C20H22F4N4O/c1-27-10-18(26-11-27)19(29)28(15-5-13-7-25-8-14(13)6-15)9-12-2-3-17(21)16(4-12)20(22,23)24/h2-4,10-11,13-15,25H,5-9H2,1H3/t13-,14+,15-
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3.31E+3n/an/an/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 20: 907-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.071
BindingDB Entry DOI: 10.7270/Q2Z31ZR5
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50309961
PNG
(CHEMBL3217125 | N-((cis)-4-aminocyclohexyl)-N-(3-c...)
Show SMILES Cl.Cl.Cl.Cn1cnc(c1)C(=O)N(Cc1cccc(Cl)c1)[C@@H]1CC[C@H](N)CC1 |r,wU:20.18,23.22,(13.03,-2.95,;10.47,-2.95,;7.9,-2.95,;2.49,-8.74,;3.22,-7.74,;4.76,-7.75,;5.24,-6.29,;3.99,-5.4,;2.75,-6.28,;4,-3.86,;5.07,-3.24,;2.66,-3.08,;2.67,-1.54,;1.33,-.77,;,-1.54,;-1.33,-.77,;-1.33,.77,;,1.54,;,2.77,;1.33,.77,;1.33,-3.85,;-0,-3.08,;-1.34,-3.84,;-1.34,-5.38,;-2.41,-6,;-.01,-6.16,;1.32,-5.39,)|
Show InChI InChI=1S/C18H23ClN4O/c1-22-11-17(21-12-22)18(24)23(16-7-5-15(20)6-8-16)10-13-3-2-4-14(19)9-13/h2-4,9,11-12,15-16H,5-8,10,20H2,1H3/t15-,16+
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3.76E+3n/an/an/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 20: 907-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.071
BindingDB Entry DOI: 10.7270/Q2Z31ZR5
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50309965
PNG
((exo)-1-Methyl-1H-imidazole-4-carboxylic acid(3-tr...)
Show SMILES Cn1cnc(c1)C(=O)N(Cc1cccc(OC(F)(F)F)c1)[C@H]1C[C@H]2CN(CC(C)(C)O)C[C@H]2C1 |r|
Show InChI InChI=1S/C24H31F3N4O3/c1-23(2,33)14-30-11-17-8-19(9-18(17)12-30)31(22(32)21-13-29(3)15-28-21)10-16-5-4-6-20(7-16)34-24(25,26)27/h4-7,13,15,17-19,33H,8-12,14H2,1-3H3/t17-,18+,19-
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3.81E+3n/an/an/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 20: 907-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.071
BindingDB Entry DOI: 10.7270/Q2Z31ZR5
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50309963
PNG
((exo)-N-(2-ethyloctahydrocyclopenta[c]pyrrol-5-yl)...)
Show SMILES CCN1C[C@@H]2C[C@@H](C[C@@H]2C1)N(Cc1ccc(F)c(c1)C(F)(F)F)C(=O)c1cn(C)cn1 |r|
Show InChI InChI=1S/C22H26F4N4O/c1-3-29-10-15-7-17(8-16(15)11-29)30(21(31)20-12-28(2)13-27-20)9-14-4-5-19(23)18(6-14)22(24,25)26/h4-6,12-13,15-17H,3,7-11H2,1-2H3/t15-,16+,17-
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4.50E+3n/an/an/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 20: 907-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.071
BindingDB Entry DOI: 10.7270/Q2Z31ZR5
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50309967
PNG
((exo)-1-methyl-N-(3-(trifluoromethoxy)benzyl)-N-(2...)
Show SMILES Cn1cnc(c1)C(=O)N(Cc1cccc(OC(F)(F)F)c1)[C@H]1C[C@H]2CN(CCC(F)(F)F)C[C@H]2C1 |r|
Show InChI InChI=1S/C23H26F6N4O2/c1-31-13-20(30-14-31)21(34)33(10-15-3-2-4-19(7-15)35-23(27,28)29)18-8-16-11-32(12-17(16)9-18)6-5-22(24,25)26/h2-4,7,13-14,16-18H,5-6,8-12H2,1H3/t16-,17+,18-
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4.53E+3n/an/an/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 20: 907-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.071
BindingDB Entry DOI: 10.7270/Q2Z31ZR5
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50309964
PNG
((endo)-N-(4-fluoro-3-(trifluoromethyl)benzyl)-1-me...)
Show SMILES Cn1cnc(c1)C(=O)N(Cc1ccc(F)c(c1)C(F)(F)F)[C@H]1C[C@@H]2CNC[C@@H]2C1 |r|
Show InChI InChI=1S/C20H22F4N4O/c1-27-10-18(26-11-27)19(29)28(15-5-13-7-25-8-14(13)6-15)9-12-2-3-17(21)16(4-12)20(22,23)24/h2-4,10-11,13-15,25H,5-9H2,1H3/t13-,14+,15+
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>4.59E+3n/an/an/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 20: 907-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.071
BindingDB Entry DOI: 10.7270/Q2Z31ZR5
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50309958
PNG
((exo)-1-Methyl-1H-imidazole-4-carboxylic acid(3-cy...)
Show SMILES Cn1cnc(c1)C(=O)N(Cc1ccc(F)c(OC2CCCC2)c1)[C@@H]1C[C@@H]2CNC[C@@H]2C1 |r|
Show InChI InChI=1S/C24H31FN4O2/c1-28-14-22(27-15-28)24(30)29(19-9-17-11-26-12-18(17)10-19)13-16-6-7-21(25)23(8-16)31-20-4-2-3-5-20/h6-8,14-15,17-20,26H,2-5,9-13H2,1H3/t17-,18+,19-
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>4.76E+3n/an/an/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 20: 907-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.071
BindingDB Entry DOI: 10.7270/Q2Z31ZR5
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50309970
PNG
((exo)-1-Methyl-1H-imidazole-4-carboxylic acid(3-cy...)
Show SMILES CN1C[C@@H]2C[C@@H](C[C@@H]2C1)N(Cc1ccc(F)c(OC2CCCC2)c1)C(=O)c1cn(C)cn1 |r|
Show InChI InChI=1S/C25H33FN4O2/c1-28-13-18-10-20(11-19(18)14-28)30(25(31)23-15-29(2)16-27-23)12-17-7-8-22(26)24(9-17)32-21-5-3-4-6-21/h7-9,15-16,18-21H,3-6,10-14H2,1-2H3/t18-,19+,20-
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4.91E+3n/an/an/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 20: 907-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.071
BindingDB Entry DOI: 10.7270/Q2Z31ZR5
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50309968
PNG
((exo)-N-(2-(2-fluoropropyl)octahydrocyclopenta[c]p...)
Show SMILES CC(F)CN1C[C@@H]2C[C@@H](C[C@@H]2C1)N(Cc1cccc(OC(F)(F)F)c1)C(=O)c1cn(C)cn1 |r|
Show InChI InChI=1S/C23H28F4N4O2/c1-15(24)9-30-11-17-7-19(8-18(17)12-30)31(22(32)21-13-29(2)14-28-21)10-16-4-3-5-20(6-16)33-23(25,26)27/h3-6,13-15,17-19H,7-12H2,1-2H3/t15?,17-,18+,19-
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>5.19E+3n/an/an/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Displacement of radiolabeled dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 20: 907-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.071
BindingDB Entry DOI: 10.7270/Q2Z31ZR5
More data for this
Ligand-Target Pair
Tryptophan 5-hydroxylase 1


(Homo sapiens (Human))
BDBM50167427
PNG
(CHEMBL3800397)
Show SMILES N[C@@H](Cc1ccc(cc1)C(=O)\N=C(/N)NCc1c(Oc2cccc(Cl)c2)cccc1N1CCCCC1)C(O)=O |r|
Show InChI InChI=1/C29H32ClN5O4/c30-21-6-4-7-22(17-21)39-26-9-5-8-25(35-14-2-1-3-15-35)23(26)18-33-29(32)34-27(36)20-12-10-19(11-13-20)16-24(31)28(37)38/h4-13,17,24H,1-3,14-16,18,31H2,(H,37,38)(H3,32,33,34,36)/t24-/s2
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n/an/a 6n/an/an/an/an/an/a



Karos Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of TPH1 (unknown origin)


Bioorg Med Chem Lett 26: 2855-2860 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.057
BindingDB Entry DOI: 10.7270/Q2SN0BW3
More data for this
Ligand-Target Pair
Tryptophan 5-hydroxylase 1


(Homo sapiens (Human))
BDBM50167428
PNG
(CHEMBL3797264)
Show SMILES COc1cccc(Oc2cccc(N3CCCCC3)c2CN\C(N)=N\C(=O)c2ccc(C[C@H](N)C(O)=O)cc2)c1 |r|
Show InChI InChI=1/C30H35N5O5/c1-39-22-7-5-8-23(18-22)40-27-10-6-9-26(35-15-3-2-4-16-35)24(27)19-33-30(32)34-28(36)21-13-11-20(12-14-21)17-25(31)29(37)38/h5-14,18,25H,2-4,15-17,19,31H2,1H3,(H,37,38)(H3,32,33,34,36)/t25-/s2
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n/an/a 6n/an/an/an/an/an/a



Karos Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of TPH1 (unknown origin)


Bioorg Med Chem Lett 26: 2855-2860 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.057
BindingDB Entry DOI: 10.7270/Q2SN0BW3
More data for this
Ligand-Target Pair
Tryptophan 5-hydroxylase 1


(Homo sapiens (Human))
BDBM50167429
PNG
(CHEMBL3799301)
Show SMILES N[C@@H](Cc1ccc(cc1)C(=O)\N=C(/N)NCc1c(Oc2ccc(cc2)C(F)(F)F)cccc1N1CCCCC1)C(O)=O |r|
Show InChI InChI=1/C30H32F3N5O4/c31-30(32,33)21-11-13-22(14-12-21)42-26-6-4-5-25(38-15-2-1-3-16-38)23(26)18-36-29(35)37-27(39)20-9-7-19(8-10-20)17-24(34)28(40)41/h4-14,24H,1-3,15-18,34H2,(H,40,41)(H3,35,36,37,39)/t24-/s2
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n/an/a 6n/an/an/an/an/an/a



Karos Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of TPH1 (unknown origin)


Bioorg Med Chem Lett 26: 2855-2860 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.057
BindingDB Entry DOI: 10.7270/Q2SN0BW3
More data for this
Ligand-Target Pair
Tryptophan 5-hydroxylase 2


(Homo sapiens (Human))
BDBM50233990
PNG
(CHEMBL4104957)
Show SMILES Nc1nc(O[C@H](c2ccc(Cl)cc2-c2ccccc2)C(F)(F)F)cc(n1)N1CCC2(CN[C@@H](C2)C(O)=O)CC1 |r|
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n/an/a 7n/an/an/an/an/an/a



Karos Pharmaceuticals

Curated by ChEMBL




Bioorg Med Chem Lett 27: 413-419 (2017)

More data for this
Ligand-Target Pair
Tryptophan 5-hydroxylase 1


(Homo sapiens (Human))
BDBM50167538
PNG
(CHEMBL3799331)
Show SMILES N[C@@H](Cc1ccc(cc1)C(=O)\N=C(/N)NCc1cc(ccc1N1CCCCC1)-c1nccs1)C(O)=O |r|
Show InChI InChI=1/C26H30N6O3S/c27-21(25(34)35)14-17-4-6-18(7-5-17)23(33)31-26(28)30-16-20-15-19(24-29-10-13-36-24)8-9-22(20)32-11-2-1-3-12-32/h4-10,13,15,21H,1-3,11-12,14,16,27H2,(H,34,35)(H3,28,30,31,33)/t21-/s2
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n/an/a 7n/an/an/an/an/an/a



Karos Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of TPH1 (unknown origin)


Bioorg Med Chem Lett 26: 2855-2860 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.057
BindingDB Entry DOI: 10.7270/Q2SN0BW3
More data for this
Ligand-Target Pair
Membrane-bound transcription factor site-1 protease


(Homo sapiens (Human))
BDBM50216194
PNG
(CHEMBL391935 | N-(2-chlorophenethyl)-N-(pyrrolidin...)
Show SMILES Cc1ccccc1C1CCCN(Cc2ccc(cc2)C(=O)N(CCc2ccccc2Cl)C2CCNC2)C1 |w:31.33,7.7|
Show InChI InChI=1S/C32H38ClN3O/c1-24-7-2-4-10-30(24)28-9-6-19-35(23-28)22-25-12-14-27(15-13-25)32(37)36(29-16-18-34-21-29)20-17-26-8-3-5-11-31(26)33/h2-5,7-8,10-15,28-29,34H,6,9,16-23H2,1H3
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n/an/a 8n/an/an/an/an/an/a



Pfizer Global Research and Development-Groton Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human S1P expressed in CHOK1 cells


Bioorg Med Chem Lett 17: 4411-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.031
BindingDB Entry DOI: 10.7270/Q26M36JG
More data for this
Ligand-Target Pair
Tryptophan 5-hydroxylase 1


(Homo sapiens (Human))
BDBM50167426
PNG
(CHEMBL3798045)
Show SMILES Cc1cccc(Oc2cccc(N3CCCCC3)c2CN\C(N)=N\C(=O)c2ccc(C[C@H](N)C(O)=O)cc2)c1 |r|
Show InChI InChI=1/C30H35N5O4/c1-20-7-5-8-23(17-20)39-27-10-6-9-26(35-15-3-2-4-16-35)24(27)19-33-30(32)34-28(36)22-13-11-21(12-14-22)18-25(31)29(37)38/h5-14,17,25H,2-4,15-16,18-19,31H2,1H3,(H,37,38)(H3,32,33,34,36)/t25-/s2
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n/an/a 8n/an/an/an/an/an/a



Karos Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of TPH1 (unknown origin)


Bioorg Med Chem Lett 26: 2855-2860 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.057
BindingDB Entry DOI: 10.7270/Q2SN0BW3
More data for this
Ligand-Target Pair
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