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Compile Data Set for Download or QSAR

Found 187 hits with Last Name = 'sanchez' and Initial = 'ra'   
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
Cathepsin S


(Mus musculus (Mouse))
BDBM50444314
PNG
(CHEMBL3093935)
Show SMILES Clc1ccccc1S(=O)(=O)[C@@H]1C[C@H](N(C1)C(=O)C1CCCCC1)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C22H26ClN3O4S/c23-17-8-4-5-9-19(17)31(29,30)16-12-18(20(27)25-22(14-24)10-11-22)26(13-16)21(28)15-6-2-1-3-7-15/h4-5,8-9,15-16,18H,1-3,6-7,10-13H2,(H,25,27)/t16-,18+/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Pharma Research and Early

Curated by ChEMBL


Assay Description
Inhibition of mouse cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay


J Med Chem 56: 9789-801 (2014)


Article DOI: 10.1021/jm401528k
BindingDB Entry DOI: 10.7270/Q2N58NTW
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM50444318
PNG
(CHEMBL3093940)
Show SMILES O=C(NCC#N)[C@@H]1C[C@H](C[C@H]1C(=O)N1CCOCC1)S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C19H23N3O5S/c20-6-7-21-18(23)16-12-15(28(25,26)14-4-2-1-3-5-14)13-17(16)19(24)22-8-10-27-11-9-22/h1-5,15-17H,7-13H2,(H,21,23)/t15-,16-,17-/m1/s1
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Pharma Research and Early

Curated by ChEMBL


Assay Description
Inhibition of mouse cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay


J Med Chem 56: 9789-801 (2014)


Article DOI: 10.1021/jm401528k
BindingDB Entry DOI: 10.7270/Q2N58NTW
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM50444315
PNG
(CHEMBL3093934)
Show SMILES Clc1ccccc1S(=O)(=O)[C@@H]1C[C@H](N(C1)C(=O)c1ccccc1)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C22H20ClN3O4S/c23-17-8-4-5-9-19(17)31(29,30)16-12-18(20(27)25-22(14-24)10-11-22)26(13-16)21(28)15-6-2-1-3-7-15/h1-9,16,18H,10-13H2,(H,25,27)/t16-,18+/m1/s1
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Pharma Research and Early

Curated by ChEMBL


Assay Description
Inhibition of mouse cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay


J Med Chem 56: 9789-801 (2014)


Article DOI: 10.1021/jm401528k
BindingDB Entry DOI: 10.7270/Q2N58NTW
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM50444313
PNG
(CHEMBL3093936)
Show SMILES CC(=O)N1C[C@@H](C[C@H]1C(=O)NC1(CC1)C#N)S(=O)(=O)c1ccccc1Cl |r|
Show InChI InChI=1S/C17H18ClN3O4S/c1-11(22)21-9-12(26(24,25)15-5-3-2-4-13(15)18)8-14(21)16(23)20-17(10-19)6-7-17/h2-5,12,14H,6-9H2,1H3,(H,20,23)/t12-,14+/m1/s1
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Pharma Research and Early

Curated by ChEMBL


Assay Description
Inhibition of mouse cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay


J Med Chem 56: 9789-801 (2014)


Article DOI: 10.1021/jm401528k
BindingDB Entry DOI: 10.7270/Q2N58NTW
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM50444317
PNG
(CHEMBL3093932)
Show SMILES FC(F)(F)c1ccccc1S(=O)(=O)[C@H]1CN[C@@H](C1)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C16H16F3N3O3S/c17-16(18,19)11-3-1-2-4-13(11)26(24,25)10-7-12(21-8-10)14(23)22-15(9-20)5-6-15/h1-4,10,12,21H,5-8H2,(H,22,23)/t10-,12+/m1/s1
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Pharma Research and Early

Curated by ChEMBL


Assay Description
Inhibition of mouse cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay


J Med Chem 56: 9789-801 (2014)


Article DOI: 10.1021/jm401528k
BindingDB Entry DOI: 10.7270/Q2N58NTW
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))
BDBM50398093
PNG
(CHEMBL2182046 | US9321738, 6)
Show SMILES C[C@@H](OC(=O)Nc1c(nnn1C)-c1ccc(cc1)-c1ccc(cc1)C1(CC1)C(O)=O)c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C29H25F3N4O4/c1-17(21-4-3-5-23(16-21)29(30,31)32)40-27(39)33-25-24(34-35-36(25)2)20-8-6-18(7-9-20)19-10-12-22(13-11-19)28(14-15-28)26(37)38/h3-13,16-17H,14-15H2,1-2H3,(H,33,39)(H,37,38)/t17-/m1/s1
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Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant LPA1 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incu...


J Med Chem 55: 7920-39 (2012)


Article DOI: 10.1021/jm301022v
BindingDB Entry DOI: 10.7270/Q26974Q9
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))
BDBM50398094
PNG
(CHEMBL2182044 | US9321738, 11)
Show SMILES C[C@@H](OC(=O)Nc1c(nnn1C)-c1ccc(cc1F)-c1ccc(cc1)C1(CC1)C(O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C28H25FN4O4/c1-17(18-6-4-3-5-7-18)37-27(36)30-25-24(31-32-33(25)2)22-13-10-20(16-23(22)29)19-8-11-21(12-9-19)28(14-15-28)26(34)35/h3-13,16-17H,14-15H2,1-2H3,(H,30,36)(H,34,35)/t17-/m1/s1
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Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant LPA1 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incu...


J Med Chem 55: 7920-39 (2012)


Article DOI: 10.1021/jm301022v
BindingDB Entry DOI: 10.7270/Q26974Q9
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))
BDBM50398095
PNG
(CHEMBL2182043 | US9321738, 2)
Show SMILES C[C@@H](OC(=O)Nc1c(nnn1C)-c1ccc(cc1)-c1ccc(cc1)C1(CC1)C(O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C28H26N4O4/c1-18(19-6-4-3-5-7-19)36-27(35)29-25-24(30-31-32(25)2)22-10-8-20(9-11-22)21-12-14-23(15-13-21)28(16-17-28)26(33)34/h3-15,18H,16-17H2,1-2H3,(H,29,35)(H,33,34)/t18-/m1/s1
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Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant LPA1 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incu...


J Med Chem 55: 7920-39 (2012)


Article DOI: 10.1021/jm301022v
BindingDB Entry DOI: 10.7270/Q26974Q9
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))
BDBM50398091
PNG
(CHEMBL2182049 | US9321738, 12)
Show SMILES C[C@@H](OC(=O)Nc1c(nnn1C)-c1ccc(cc1)-c1ccc(cc1)C1(CC1)C(=O)NS(C)(=O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C29H29N5O5S/c1-19(20-7-5-4-6-8-20)39-28(36)30-26-25(31-33-34(26)2)23-11-9-21(10-12-23)22-13-15-24(16-14-22)29(17-18-29)27(35)32-40(3,37)38/h4-16,19H,17-18H2,1-3H3,(H,30,36)(H,32,35)/t19-/m1/s1
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Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant LPA1 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incu...


J Med Chem 55: 7920-39 (2012)


Article DOI: 10.1021/jm301022v
BindingDB Entry DOI: 10.7270/Q26974Q9
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))
BDBM50398101
PNG
(CHEMBL2182063)
Show SMILES C[C@@H](OC(=O)Nc1c(cnn1C)-c1ccc(cc1)-c1ccc(cc1)C1(CC1)C(O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C29H27N3O4/c1-19(20-6-4-3-5-7-20)36-28(35)31-26-25(18-30-32(26)2)23-10-8-21(9-11-23)22-12-14-24(15-13-22)29(16-17-29)27(33)34/h3-15,18-19H,16-17H2,1-2H3,(H,31,35)(H,33,34)/t19-/m1/s1
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Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Antagonist activity at LPA1 in human lung fibroblasts assessed as inhibition of LPA-induced contraction after 18 hrs by 3D collagen gel contraction a...


J Med Chem 55: 7920-39 (2012)


Article DOI: 10.1021/jm301022v
BindingDB Entry DOI: 10.7270/Q26974Q9
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))
BDBM50398094
PNG
(CHEMBL2182044 | US9321738, 11)
Show SMILES C[C@@H](OC(=O)Nc1c(nnn1C)-c1ccc(cc1F)-c1ccc(cc1)C1(CC1)C(O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C28H25FN4O4/c1-17(18-6-4-3-5-7-18)37-27(36)30-25-24(31-32-33(25)2)22-13-10-20(16-23(22)29)19-8-11-21(12-9-19)28(14-15-28)26(34)35/h3-13,16-17H,14-15H2,1-2H3,(H,30,36)(H,34,35)/t17-/m1/s1
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Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Antagonist activity at LPA1 in human lung fibroblasts assessed as inhibition of LPA-induced contraction after 18 hrs by 3D collagen gel contraction a...


J Med Chem 55: 7920-39 (2012)


Article DOI: 10.1021/jm301022v
BindingDB Entry DOI: 10.7270/Q26974Q9
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))
BDBM50398095
PNG
(CHEMBL2182043 | US9321738, 2)
Show SMILES C[C@@H](OC(=O)Nc1c(nnn1C)-c1ccc(cc1)-c1ccc(cc1)C1(CC1)C(O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C28H26N4O4/c1-18(19-6-4-3-5-7-19)36-27(35)29-25-24(30-31-32(25)2)22-10-8-20(9-11-22)21-12-14-23(15-13-21)28(16-17-28)26(33)34/h3-15,18H,16-17H2,1-2H3,(H,29,35)(H,33,34)/t18-/m1/s1
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Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Antagonist activity at LPA1 in human lung fibroblasts assessed as inhibition of LPA-induced contraction after 18 hrs by 3D collagen gel contraction a...


J Med Chem 55: 7920-39 (2012)


Article DOI: 10.1021/jm301022v
BindingDB Entry DOI: 10.7270/Q26974Q9
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))
BDBM50398101
PNG
(CHEMBL2182063)
Show SMILES C[C@@H](OC(=O)Nc1c(cnn1C)-c1ccc(cc1)-c1ccc(cc1)C1(CC1)C(O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C29H27N3O4/c1-19(20-6-4-3-5-7-20)36-28(35)31-26-25(18-30-32(26)2)23-10-8-21(9-11-23)22-12-14-24(15-13-22)29(16-17-29)27(33)34/h3-15,18-19H,16-17H2,1-2H3,(H,31,35)(H,33,34)/t19-/m1/s1
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Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant LPA1 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incu...


J Med Chem 55: 7920-39 (2012)


Article DOI: 10.1021/jm301022v
BindingDB Entry DOI: 10.7270/Q26974Q9
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))
BDBM50398115
PNG
(CHEMBL2182038)
Show SMILES C[C@@H](OC(=O)Nc1c(C)nnn1-c1ccc(cc1)-c1ccc(cc1)C1(CC1)c1nnn[nH]1)c1ccccc1 |r|
Show InChI InChI=1S/C28H26N8O2/c1-18-25(29-27(37)38-19(2)20-6-4-3-5-7-20)36(35-30-18)24-14-10-22(11-15-24)21-8-12-23(13-9-21)28(16-17-28)26-31-33-34-32-26/h3-15,19H,16-17H2,1-2H3,(H,29,37)(H,31,32,33,34)/t19-/m1/s1
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Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant LPA1 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incu...


J Med Chem 55: 7920-39 (2012)


Article DOI: 10.1021/jm301022v
BindingDB Entry DOI: 10.7270/Q26974Q9
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))
BDBM50398090
PNG
(CHEMBL2182050 | US9321738, 13)
Show SMILES C[C@@H](OC(=O)Nc1c(nnn1C)-c1ccc(cc1)-c1ccc(cc1)C1(CC1)C(=O)NS(C)(=O)=O)c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C30H28F3N5O5S/c1-18(22-5-4-6-24(17-22)30(31,32)33)43-28(40)34-26-25(35-37-38(26)2)21-9-7-19(8-10-21)20-11-13-23(14-12-20)29(15-16-29)27(39)36-44(3,41)42/h4-14,17-18H,15-16H2,1-3H3,(H,34,40)(H,36,39)/t18-/m1/s1
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Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant LPA1 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incu...


J Med Chem 55: 7920-39 (2012)


Article DOI: 10.1021/jm301022v
BindingDB Entry DOI: 10.7270/Q26974Q9
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))
BDBM50398100
PNG
(CHEMBL2182064)
Show SMILES C[C@@H](OC(=O)Nc1c(cnn1C)-c1ccc(cc1)-c1ccc(cc1)C1(CC1)C(O)=O)c1ccccc1F |r|
Show InChI InChI=1S/C29H26FN3O4/c1-18(23-5-3-4-6-25(23)30)37-28(36)32-26-24(17-31-33(26)2)21-9-7-19(8-10-21)20-11-13-22(14-12-20)29(15-16-29)27(34)35/h3-14,17-18H,15-16H2,1-2H3,(H,32,36)(H,34,35)/t18-/m1/s1
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Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant LPA1 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incu...


J Med Chem 55: 7920-39 (2012)


Article DOI: 10.1021/jm301022v
BindingDB Entry DOI: 10.7270/Q26974Q9
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))
BDBM50398123
PNG
(CHEMBL2182029)
Show SMILES C[C@@H](OC(=O)Nc1c(C)nnn1-c1ccc(cc1)-c1ccc(cc1)C1(CC1)C(O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C28H26N4O4/c1-18-25(29-27(35)36-19(2)20-6-4-3-5-7-20)32(31-30-18)24-14-10-22(11-15-24)21-8-12-23(13-9-21)28(16-17-28)26(33)34/h3-15,19H,16-17H2,1-2H3,(H,29,35)(H,33,34)/t19-/m1/s1
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Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant LPA1 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incu...


J Med Chem 55: 7920-39 (2012)


Article DOI: 10.1021/jm301022v
BindingDB Entry DOI: 10.7270/Q26974Q9
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM50444316
PNG
(CHEMBL3093933)
Show SMILES O=C(NC1(CC1)C#N)[C@@H]1C[C@H](CN1C(=O)c1ccccc1)S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C22H21N3O4S/c23-15-22(11-12-22)24-20(26)19-13-18(30(28,29)17-9-5-2-6-10-17)14-25(19)21(27)16-7-3-1-4-8-16/h1-10,18-19H,11-14H2,(H,24,26)/t18-,19+/m1/s1
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Pharma Research and Early

Curated by ChEMBL


Assay Description
Inhibition of mouse cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay


J Med Chem 56: 9789-801 (2014)


Article DOI: 10.1021/jm401528k
BindingDB Entry DOI: 10.7270/Q2N58NTW
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM50305562
PNG
(CHEMBL590359 | N-(5-bromothiazol-2-ylcarbamoyl)-5-...)
Show SMILES CC(C)Cc1sc(cc1C)S(=O)(=O)NC(=O)Nc1ncc(Br)s1
Show InChI InChI=1S/C13H16BrN3O3S3/c1-7(2)4-9-8(3)5-11(21-9)23(19,20)17-12(18)16-13-15-6-10(14)22-13/h5-7H,4H2,1-3H3,(H2,15,16,17,18)
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate


Bioorg Med Chem Lett 20: 594-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.093
BindingDB Entry DOI: 10.7270/Q27H1JPX
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM50305572
PNG
(CHEMBL590111 | N-(5-bromothiazol-2-ylcarbamoyl)-5-...)
Show SMILES Cc1cc(sc1-c1ccc(F)nc1)S(=O)(=O)NC(=O)Nc1ncc(Br)s1
Show InChI InChI=1S/C14H10BrFN4O3S3/c1-7-4-11(25-12(7)8-2-3-10(16)17-5-8)26(22,23)20-13(21)19-14-18-6-9(15)24-14/h2-6H,1H3,(H2,18,19,20,21)
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate


Bioorg Med Chem Lett 20: 594-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.093
BindingDB Entry DOI: 10.7270/Q27H1JPX
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))
BDBM50398116
PNG
(CHEMBL2182037)
Show SMILES C[C@@H](OC(=O)Nc1c(C)nnn1-c1ccc(cc1)-c1ccc(cc1)C1(CC1)C(=O)NS(C)(=O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C29H29N5O5S/c1-19-26(30-28(36)39-20(2)21-7-5-4-6-8-21)34(33-31-19)25-15-11-23(12-16-25)22-9-13-24(14-10-22)29(17-18-29)27(35)32-40(3,37)38/h4-16,20H,17-18H2,1-3H3,(H,30,36)(H,32,35)/t20-/m1/s1
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Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant LPA1 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incu...


J Med Chem 55: 7920-39 (2012)


Article DOI: 10.1021/jm301022v
BindingDB Entry DOI: 10.7270/Q26974Q9
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))
BDBM50398103
PNG
(CHEMBL2182061)
Show SMILES C[C@@H](OC(=O)Nc1c(cnn1C)-c1ccc(cc1)-c1ccc(CC(O)=O)cc1)c1ccccc1 |r|
Show InChI InChI=1S/C27H25N3O4/c1-18(20-6-4-3-5-7-20)34-27(33)29-26-24(17-28-30(26)2)23-14-12-22(13-15-23)21-10-8-19(9-11-21)16-25(31)32/h3-15,17-18H,16H2,1-2H3,(H,29,33)(H,31,32)/t18-/m1/s1
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Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant LPA1 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incu...


J Med Chem 55: 7920-39 (2012)


Article DOI: 10.1021/jm301022v
BindingDB Entry DOI: 10.7270/Q26974Q9
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))
BDBM50398122
PNG
(CHEMBL2182030)
Show SMILES C[C@@H](OC(=O)Nc1c(C)nnn1-c1ccc(cc1)-c1ccc(cc1)C1(CC1)C(O)=O)c1ccccc1F |r|
Show InChI InChI=1S/C28H25FN4O4/c1-17-25(30-27(36)37-18(2)23-5-3-4-6-24(23)29)33(32-31-17)22-13-9-20(10-14-22)19-7-11-21(12-8-19)28(15-16-28)26(34)35/h3-14,18H,15-16H2,1-2H3,(H,30,36)(H,34,35)/t18-/m1/s1
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Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant LPA1 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incu...


J Med Chem 55: 7920-39 (2012)


Article DOI: 10.1021/jm301022v
BindingDB Entry DOI: 10.7270/Q26974Q9
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))
BDBM50398113
PNG
(CHEMBL2182040)
Show SMILES C[C@@H](OC(=O)Nc1cnnn1-c1ccc(cc1)-c1ccc(cc1)C1(CC1)C(O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C27H24N4O4/c1-18(19-5-3-2-4-6-19)35-26(34)29-24-17-28-30-31(24)23-13-9-21(10-14-23)20-7-11-22(12-8-20)27(15-16-27)25(32)33/h2-14,17-18H,15-16H2,1H3,(H,29,34)(H,32,33)/t18-/m1/s1
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Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant LPA1 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incu...


J Med Chem 55: 7920-39 (2012)


Article DOI: 10.1021/jm301022v
BindingDB Entry DOI: 10.7270/Q26974Q9
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))
BDBM50398126
PNG
(CHEMBL2182024)
Show SMILES CC[C@@H](C)OC(=O)Nc1c(cnn1C)-c1ccc(cc1)-c1ccc(cc1)C1(CC1)C(O)=O |r|
Show InChI InChI=1S/C25H27N3O4/c1-4-16(2)32-24(31)27-22-21(15-26-28(22)3)19-7-5-17(6-8-19)18-9-11-20(12-10-18)25(13-14-25)23(29)30/h5-12,15-16H,4,13-14H2,1-3H3,(H,27,31)(H,29,30)/t16-/m1/s1
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Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant LPA1 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incu...


J Med Chem 55: 7920-39 (2012)


Article DOI: 10.1021/jm301022v
BindingDB Entry DOI: 10.7270/Q26974Q9
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM50305562
PNG
(CHEMBL590359 | N-(5-bromothiazol-2-ylcarbamoyl)-5-...)
Show SMILES CC(C)Cc1sc(cc1C)S(=O)(=O)NC(=O)Nc1ncc(Br)s1
Show InChI InChI=1S/C13H16BrN3O3S3/c1-7(2)4-9-8(3)5-11(21-9)23(19,20)17-12(18)16-13-15-6-10(14)22-13/h5-7H,4H2,1-3H3,(H2,15,16,17,18)
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of FBPase in human liver


Bioorg Med Chem Lett 20: 594-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.093
BindingDB Entry DOI: 10.7270/Q27H1JPX
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM50305569
PNG
(CHEMBL590597 | N-(5-bromothiazol-2-ylcarbamoyl)-5-...)
Show SMILES COc1ccc(-c2sc(cc2C)S(=O)(=O)NC(=O)Nc2ncc(Br)s2)c(C)c1
Show InChI InChI=1S/C17H16BrN3O4S3/c1-9-6-11(25-3)4-5-12(9)15-10(2)7-14(27-15)28(23,24)21-16(22)20-17-19-8-13(18)26-17/h4-8H,1-3H3,(H2,19,20,21,22)
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate


Bioorg Med Chem Lett 20: 594-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.093
BindingDB Entry DOI: 10.7270/Q27H1JPX
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM50305595
PNG
(CHEMBL591317 | N-(7-chloro-4-methoxybenzo[d]thiazo...)
Show SMILES COc1ccc(Cl)c2sc(NC(=O)NS(=O)(=O)c3cc(C)c(CCO)s3)nc12
Show InChI InChI=1S/C16H16ClN3O5S3/c1-8-7-12(26-11(8)5-6-21)28(23,24)20-15(22)19-16-18-13-10(25-2)4-3-9(17)14(13)27-16/h3-4,7,21H,5-6H2,1-2H3,(H2,18,19,20,22)
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of FBPase in human liver


Bioorg Med Chem Lett 20: 594-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.093
BindingDB Entry DOI: 10.7270/Q27H1JPX
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM50305567
PNG
(CHEMBL589863 | N-(5-bromothiazol-2-ylcarbamoyl)-5-...)
Show SMILES COCCCc1sc(cc1C)S(=O)(=O)NC(=O)Nc1ncc(Br)s1
Show InChI InChI=1S/C13H16BrN3O4S3/c1-8-6-11(22-9(8)4-3-5-21-2)24(19,20)17-12(18)16-13-15-7-10(14)23-13/h6-7H,3-5H2,1-2H3,(H2,15,16,17,18)
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate


Bioorg Med Chem Lett 20: 594-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.093
BindingDB Entry DOI: 10.7270/Q27H1JPX
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))
BDBM50398098
PNG
(CHEMBL2182023)
Show SMILES C[C@@H](OC(=O)Nc1c(cnn1C)-c1ccc(cc1)-c1ccc(cc1)C1(CC1)C(O)=O)c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C30H26F3N3O4/c1-18(22-4-3-5-24(16-22)30(31,32)33)40-28(39)35-26-25(17-34-36(26)2)21-8-6-19(7-9-21)20-10-12-23(13-11-20)29(14-15-29)27(37)38/h3-13,16-18H,14-15H2,1-2H3,(H,35,39)(H,37,38)/t18-/m1/s1
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Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant LPA1 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incu...


J Med Chem 55: 7920-39 (2012)


Article DOI: 10.1021/jm301022v
BindingDB Entry DOI: 10.7270/Q26974Q9
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))
BDBM50398114
PNG
(CHEMBL2182039)
Show SMILES CCc1nnn(c1NC(=O)O[C@H](C)c1ccccc1)-c1ccc(cc1)-c1ccc(cc1)C1(CC1)C(O)=O |r|
Show InChI InChI=1S/C29H28N4O4/c1-3-25-26(30-28(36)37-19(2)20-7-5-4-6-8-20)33(32-31-25)24-15-11-22(12-16-24)21-9-13-23(14-10-21)29(17-18-29)27(34)35/h4-16,19H,3,17-18H2,1-2H3,(H,30,36)(H,34,35)/t19-/m1/s1
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n/an/a 42n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant LPA1 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incu...


J Med Chem 55: 7920-39 (2012)


Article DOI: 10.1021/jm301022v
BindingDB Entry DOI: 10.7270/Q26974Q9
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))
BDBM50398096
PNG
(CHEMBL2182042 | US9321738, 3)
Show SMILES C[C@@H](OC(=O)Nc1c(nnn1C)-c1ccc(cc1)-c1ccc(CC(O)=O)cc1)c1ccccc1 |r|
Show InChI InChI=1S/C26H24N4O4/c1-17(19-6-4-3-5-7-19)34-26(33)27-25-24(28-29-30(25)2)22-14-12-21(13-15-22)20-10-8-18(9-11-20)16-23(31)32/h3-15,17H,16H2,1-2H3,(H,27,33)(H,31,32)/t17-/m1/s1
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n/an/a 48n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant LPA1 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incu...


J Med Chem 55: 7920-39 (2012)


Article DOI: 10.1021/jm301022v
BindingDB Entry DOI: 10.7270/Q26974Q9
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM50305573
PNG
(CHEMBL590839 | N-(5-bromothiazol-2-ylcarbamoyl)-5-...)
Show SMILES Cc1ccc2sc(cc2c1)S(=O)(=O)NC(=O)Nc1ncc(Br)s1
Show InChI InChI=1S/C13H10BrN3O3S3/c1-7-2-3-9-8(4-7)5-11(21-9)23(19,20)17-12(18)16-13-15-6-10(14)22-13/h2-6H,1H3,(H2,15,16,17,18)
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate


Bioorg Med Chem Lett 20: 594-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.093
BindingDB Entry DOI: 10.7270/Q27H1JPX
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM50305571
PNG
(CHEMBL601691 | N-(5-bromothiazol-2-ylcarbamoyl)-5-...)
Show SMILES COc1cc(C)c(cn1)-c1sc(cc1C)S(=O)(=O)NC(=O)Nc1ncc(Br)s1
Show InChI InChI=1S/C16H15BrN4O4S3/c1-8-4-12(25-3)18-6-10(8)14-9(2)5-13(27-14)28(23,24)21-15(22)20-16-19-7-11(17)26-16/h4-7H,1-3H3,(H2,19,20,21,22)
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate


Bioorg Med Chem Lett 20: 594-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.093
BindingDB Entry DOI: 10.7270/Q27H1JPX
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))
BDBM50398099
PNG
(CHEMBL2182065)
Show SMILES CC(OC(=O)Nc1c(cnn1C)-c1ccc(cc1)-c1ccc(cc1)C1(CC1)C(O)=O)c1ccc(F)cc1
Show InChI InChI=1S/C29H26FN3O4/c1-18(19-9-13-24(30)14-10-19)37-28(36)32-26-25(17-31-33(26)2)22-5-3-20(4-6-22)21-7-11-23(12-8-21)29(15-16-29)27(34)35/h3-14,17-18H,15-16H2,1-2H3,(H,32,36)(H,34,35)
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Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant LPA1 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incu...


J Med Chem 55: 7920-39 (2012)


Article DOI: 10.1021/jm301022v
BindingDB Entry DOI: 10.7270/Q26974Q9
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))
BDBM50398089
PNG
(CHEMBL2182051 | US9321738, 14)
Show SMILES C[C@@H](OC(=O)Nc1c(nnn1C)-c1ccc(cc1)C1CCC(CC(O)=O)CC1)c1ccccc1 |r,wD:1.0,(51.8,-50.88,;51.04,-52.22,;49.5,-52.23,;48.72,-50.9,;49.48,-49.56,;47.18,-50.91,;46.4,-49.58,;44.94,-49.14,;44.9,-47.61,;46.34,-47.1,;47.28,-48.32,;48.82,-48.29,;43.57,-49.86,;43.51,-51.4,;42.15,-52.11,;40.85,-51.28,;40.92,-49.74,;42.28,-49.03,;39.48,-51.99,;39.42,-53.53,;38.05,-54.24,;36.75,-53.41,;35.38,-54.12,;34.08,-53.29,;32.71,-54,;34.15,-51.75,;36.82,-51.86,;38.19,-51.16,;51.82,-53.55,;51.06,-54.88,;51.83,-56.21,;53.38,-56.2,;54.14,-54.85,;53.35,-53.52,)|
Show InChI InChI=1S/C26H30N4O4/c1-17(19-6-4-3-5-7-19)34-26(33)27-25-24(28-29-30(25)2)22-14-12-21(13-15-22)20-10-8-18(9-11-20)16-23(31)32/h3-7,12-15,17-18,20H,8-11,16H2,1-2H3,(H,27,33)(H,31,32)/t17-,18?,20?/m1/s1
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n/an/a 58n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant LPA1 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incu...


J Med Chem 55: 7920-39 (2012)


Article DOI: 10.1021/jm301022v
BindingDB Entry DOI: 10.7270/Q26974Q9
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM50305565
PNG
(CHEMBL590361 | N-(5-bromothiazol-2-ylcarbamoyl)-5-...)
Show SMILES COCCc1sc(cc1C)S(=O)(=O)NC(=O)Nc1ncc(Br)s1
Show InChI InChI=1S/C12H14BrN3O4S3/c1-7-5-10(21-8(7)3-4-20-2)23(18,19)16-11(17)15-12-14-6-9(13)22-12/h5-6H,3-4H2,1-2H3,(H2,14,15,16,17)
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate


Bioorg Med Chem Lett 20: 594-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.093
BindingDB Entry DOI: 10.7270/Q27H1JPX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM50305572
PNG
(CHEMBL590111 | N-(5-bromothiazol-2-ylcarbamoyl)-5-...)
Show SMILES Cc1cc(sc1-c1ccc(F)nc1)S(=O)(=O)NC(=O)Nc1ncc(Br)s1
Show InChI InChI=1S/C14H10BrFN4O3S3/c1-7-4-11(25-12(7)8-2-3-10(16)17-5-8)26(22,23)20-13(21)19-14-18-6-9(15)24-14/h2-6H,1H3,(H2,18,19,20,21)
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of FBPase in human liver


Bioorg Med Chem Lett 20: 594-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.093
BindingDB Entry DOI: 10.7270/Q27H1JPX
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM50305571
PNG
(CHEMBL601691 | N-(5-bromothiazol-2-ylcarbamoyl)-5-...)
Show SMILES COc1cc(C)c(cn1)-c1sc(cc1C)S(=O)(=O)NC(=O)Nc1ncc(Br)s1
Show InChI InChI=1S/C16H15BrN4O4S3/c1-8-4-12(25-3)18-6-10(8)14-9(2)5-13(27-14)28(23,24)21-15(22)20-16-19-7-11(17)26-16/h4-7H,1-3H3,(H2,19,20,21,22)
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of FBPase in human liver


Bioorg Med Chem Lett 20: 594-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.093
BindingDB Entry DOI: 10.7270/Q27H1JPX
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 3 (LPAR3)


(Homo sapiens (Human))
BDBM50398090
PNG
(CHEMBL2182050 | US9321738, 13)
Show SMILES C[C@@H](OC(=O)Nc1c(nnn1C)-c1ccc(cc1)-c1ccc(cc1)C1(CC1)C(=O)NS(C)(=O)=O)c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C30H28F3N5O5S/c1-18(22-5-4-6-24(17-22)30(31,32)33)43-28(40)34-26-25(35-37-38(26)2)21-9-7-19(8-10-21)20-11-13-23(14-12-20)29(15-16-29)27(39)36-44(3,41)42/h4-14,17-18H,15-16H2,1-3H3,(H,34,40)(H,36,39)/t18-/m1/s1
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n/an/a 65n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant LPA3 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incu...


J Med Chem 55: 7920-39 (2012)


Article DOI: 10.1021/jm301022v
BindingDB Entry DOI: 10.7270/Q26974Q9
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM50305580
PNG
(5-(2-hydroxyethyl)-4-methyl-N-(4-methyl-5-(methylt...)
Show SMILES CSc1sc(NC(=O)NS(=O)(=O)c2cc(C)c(CCO)s2)nc1C
Show InChI InChI=1S/C13H17N3O4S4/c1-7-6-10(22-9(7)4-5-17)24(19,20)16-12(18)15-13-14-8(2)11(21-3)23-13/h6,17H,4-5H2,1-3H3,(H2,14,15,16,18)
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of FBPase in human liver


Bioorg Med Chem Lett 20: 594-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.093
BindingDB Entry DOI: 10.7270/Q27H1JPX
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM50305569
PNG
(CHEMBL590597 | N-(5-bromothiazol-2-ylcarbamoyl)-5-...)
Show SMILES COc1ccc(-c2sc(cc2C)S(=O)(=O)NC(=O)Nc2ncc(Br)s2)c(C)c1
Show InChI InChI=1S/C17H16BrN3O4S3/c1-9-6-11(25-3)4-5-12(9)15-10(2)7-14(27-15)28(23,24)21-16(22)20-17-19-8-13(18)26-17/h4-8H,1-3H3,(H2,19,20,21,22)
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of FBPase in human liver


Bioorg Med Chem Lett 20: 594-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.093
BindingDB Entry DOI: 10.7270/Q27H1JPX
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM50305570
PNG
(CHEMBL589865 | N-(5-bromothiazol-2-ylcarbamoyl)-5-...)
Show SMILES COc1ccc(cn1)-c1sc(cc1C)S(=O)(=O)NC(=O)Nc1ncc(Br)s1
Show InChI InChI=1S/C15H13BrN4O4S3/c1-8-5-12(26-13(8)9-3-4-11(24-2)17-6-9)27(22,23)20-14(21)19-15-18-7-10(16)25-15/h3-7H,1-2H3,(H2,18,19,20,21)
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate


Bioorg Med Chem Lett 20: 594-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.093
BindingDB Entry DOI: 10.7270/Q27H1JPX
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM50305561
PNG
(CHEMBL593282 | N-(5-bromothiazol-2-ylcarbamoyl)-5-...)
Show SMILES COc1sc(cc1C)S(=O)(=O)NC(=O)Nc1ncc(Br)s1
Show InChI InChI=1S/C10H10BrN3O4S3/c1-5-3-7(20-8(5)18-2)21(16,17)14-9(15)13-10-12-4-6(11)19-10/h3-4H,1-2H3,(H2,12,13,14,15)
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate


Bioorg Med Chem Lett 20: 594-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.093
BindingDB Entry DOI: 10.7270/Q27H1JPX
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))
BDBM50398112
PNG
(CHEMBL2182045 | US9321738, 7)
Show SMILES CC(C)[C@@H](C)OC(=O)Nc1c(nnn1C)-c1ccc(cc1)-c1ccc(cc1)C1(CC1)C(O)=O |r|
Show InChI InChI=1S/C25H28N4O4/c1-15(2)16(3)33-24(32)26-22-21(27-28-29(22)4)19-7-5-17(6-8-19)18-9-11-20(12-10-18)25(13-14-25)23(30)31/h5-12,15-16H,13-14H2,1-4H3,(H,26,32)(H,30,31)/t16-/m1/s1
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Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant LPA1 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incu...


J Med Chem 55: 7920-39 (2012)


Article DOI: 10.1021/jm301022v
BindingDB Entry DOI: 10.7270/Q26974Q9
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM50305575
PNG
(CHEMBL590113 | N-(5-bromothiazol-2-ylcarbamoyl)-7-...)
Show SMILES COc1cccc2c(cn(C)c12)S(=O)(=O)NC(=O)Nc1ncc(Br)s1
Show InChI InChI=1S/C14H13BrN4O4S2/c1-19-7-10(8-4-3-5-9(23-2)12(8)19)25(21,22)18-13(20)17-14-16-6-11(15)24-14/h3-7H,1-2H3,(H2,16,17,18,20)
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of FBPase in human liver


Bioorg Med Chem Lett 20: 594-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.093
BindingDB Entry DOI: 10.7270/Q27H1JPX
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM50305560
PNG
(4-bromo-N-(5-bromothiazol-2-ylcarbamoyl)-5-chlorot...)
Show SMILES Clc1sc(cc1Br)S(=O)(=O)NC(=O)Nc1ncc(Br)s1
Show InChI InChI=1S/C8H4Br2ClN3O3S3/c9-3-1-5(19-6(3)11)20(16,17)14-7(15)13-8-12-2-4(10)18-8/h1-2H,(H2,12,13,14,15)
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n/an/a 80n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate


Bioorg Med Chem Lett 20: 594-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.093
BindingDB Entry DOI: 10.7270/Q27H1JPX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM50305581
PNG
(CHEMBL590363 | N-(4-ethyl-5-(methylthio)thiazol-2-...)
Show SMILES CCc1nc(NC(=O)NS(=O)(=O)c2cc(C)c(CCO)s2)sc1SC
Show InChI InChI=1S/C14H19N3O4S4/c1-4-9-12(22-3)24-14(15-9)16-13(19)17-25(20,21)11-7-8(2)10(23-11)5-6-18/h7,18H,4-6H2,1-3H3,(H2,15,16,17,19)
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of FBPase in human liver


Bioorg Med Chem Lett 20: 594-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.093
BindingDB Entry DOI: 10.7270/Q27H1JPX
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM50305557
PNG
(CHEMBL611631 | N-(5-bromothiazol-2-ylcarbamoyl)-4-...)
Show SMILES Cc1cc(ccc1-c1ccc(F)nc1)S(=O)(=O)NC(=O)Nc1ncc(Br)s1
Show InChI InChI=1S/C16H12BrFN4O3S2/c1-9-6-11(3-4-12(9)10-2-5-14(18)19-7-10)27(24,25)22-15(23)21-16-20-8-13(17)26-16/h2-8H,1H3,(H2,20,21,22,23)
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate


Bioorg Med Chem Lett 20: 594-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.093
BindingDB Entry DOI: 10.7270/Q27H1JPX
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM50305573
PNG
(CHEMBL590839 | N-(5-bromothiazol-2-ylcarbamoyl)-5-...)
Show SMILES Cc1ccc2sc(cc2c1)S(=O)(=O)NC(=O)Nc1ncc(Br)s1
Show InChI InChI=1S/C13H10BrN3O3S3/c1-7-2-3-9-8(4-7)5-11(21-9)23(19,20)17-12(18)16-13-15-6-10(14)22-13/h2-6H,1H3,(H2,15,16,17,18)
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of FBPase in human liver


Bioorg Med Chem Lett 20: 594-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.093
BindingDB Entry DOI: 10.7270/Q27H1JPX
More data for this
Ligand-Target Pair
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