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Compile Data Set for Download or QSAR

Found 19 hits with Last Name = 'forcellini' and Initial = 'e'   
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
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50307347
PNG
(CHEMBL1783614)
Show SMILES COc1cc2nc(\C=C\c3cccnc3)nc(N3CCC(CCNS(N)(=O)=O)CC3)c2cc1OC
Show InChI InChI=1S/C24H30N6O4S/c1-33-21-14-19-20(15-22(21)34-2)28-23(6-5-18-4-3-10-26-16-18)29-24(19)30-12-8-17(9-13-30)7-11-27-35(25,31)32/h3-6,10,14-17,27H,7-9,11-13H2,1-2H3,(H2,25,31,32)/b6-5+
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58n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of human GFP-fused NPP1 expressed in COS7 cells using pnp-TMP as substrate after 60 mins


Eur J Med Chem 147: 130-149 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.094
BindingDB Entry DOI: 10.7270/Q2280B4X
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50307126
PNG
(CHEMBL4160816)
Show SMILES COc1cc2nc(\C=C\c3ccccn3)nc(N3CCC(CCNS(N)(=O)=O)CC3)c2cc1OC
Show InChI InChI=1S/C24H30N6O4S/c1-33-21-15-19-20(16-22(21)34-2)28-23(7-6-18-5-3-4-11-26-18)29-24(19)30-13-9-17(10-14-30)8-12-27-35(25,31)32/h3-7,11,15-17,27H,8-10,12-14H2,1-2H3,(H2,25,31,32)/b7-6+
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71n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of human GFP-fused NPP1 expressed in COS7 cells using pnp-TMP as substrate after 60 mins


Eur J Med Chem 147: 130-149 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.094
BindingDB Entry DOI: 10.7270/Q2280B4X
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50306037
PNG
(CHEMBL4163119)
Show SMILES COc1cc2nc(CC3OC(=O)c4ccccc34)nc(N3CCC(CCNS(N)(=O)=O)CC3)c2cc1OC
Show InChI InChI=1S/C26H31N5O6S/c1-35-22-13-19-20(14-23(22)36-2)29-24(15-21-17-5-3-4-6-18(17)26(32)37-21)30-25(19)31-11-8-16(9-12-31)7-10-28-38(27,33)34/h3-6,13-14,16,21,28H,7-12,15H2,1-2H3,(H2,27,33,34)
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90n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of human GFP-fused NPP1 expressed in COS7 cells using pnp-TMP as substrate after 60 mins


Eur J Med Chem 147: 130-149 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.094
BindingDB Entry DOI: 10.7270/Q2280B4X
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50306044
PNG
(CHEMBL4163923)
Show SMILES COc1cccc(\C=C\c2nc(N3CCC(CCNS(N)(=O)=O)CC3)c3cc(OC)c(OC)cc3n2)c1
Show InChI InChI=1S/C26H33N5O5S/c1-34-20-6-4-5-19(15-20)7-8-25-29-22-17-24(36-3)23(35-2)16-21(22)26(30-25)31-13-10-18(11-14-31)9-12-28-37(27,32)33/h4-8,15-18,28H,9-14H2,1-3H3,(H2,27,32,33)/b8-7+
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101n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of human GFP-fused NPP1 expressed in COS7 cells using pnp-TMP as substrate after 60 mins


Eur J Med Chem 147: 130-149 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.094
BindingDB Entry DOI: 10.7270/Q2280B4X
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50307248
PNG
(CHEMBL4174875)
Show SMILES COc1cc2nc(\C=C\c3ccccc3F)nc(N3CCC(CCNS(N)(=O)=O)CC3)c2cc1OC
Show InChI InChI=1S/C25H30FN5O4S/c1-34-22-15-19-21(16-23(22)35-2)29-24(8-7-18-5-3-4-6-20(18)26)30-25(19)31-13-10-17(11-14-31)9-12-28-36(27,32)33/h3-8,15-17,28H,9-14H2,1-2H3,(H2,27,32,33)/b8-7+
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211n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of human GFP-fused NPP1 expressed in COS7 cells using pnp-TMP as substrate after 60 mins


Eur J Med Chem 147: 130-149 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.094
BindingDB Entry DOI: 10.7270/Q2280B4X
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50307128
PNG
(CHEMBL4164216)
Show SMILES COc1cc2nc(\C=C\c3ccncc3)nc(N3CCC(CCNS(N)(=O)=O)CC3)c2cc1OC
Show InChI InChI=1S/C24H30N6O4S/c1-33-21-15-19-20(16-22(21)34-2)28-23(4-3-17-5-10-26-11-6-17)29-24(19)30-13-8-18(9-14-30)7-12-27-35(25,31)32/h3-6,10-11,15-16,18,27H,7-9,12-14H2,1-2H3,(H2,25,31,32)/b4-3+
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218n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of human GFP-fused NPP1 expressed in COS7 cells using pnp-TMP as substrate after 60 mins


Eur J Med Chem 147: 130-149 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.094
BindingDB Entry DOI: 10.7270/Q2280B4X
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50306578
PNG
(CHEMBL4166272)
Show SMILES COc1ccc(\C=C\c2nc(N3CCC(CCNS(N)(=O)=O)CC3)c3cc(OC)c(OC)cc3n2)cc1
Show InChI InChI=1S/C26H33N5O5S/c1-34-20-7-4-18(5-8-20)6-9-25-29-22-17-24(36-3)23(35-2)16-21(22)26(30-25)31-14-11-19(12-15-31)10-13-28-37(27,32)33/h4-9,16-17,19,28H,10-15H2,1-3H3,(H2,27,32,33)/b9-6+
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231n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of human GFP-fused NPP1 expressed in COS7 cells using pnp-TMP as substrate after 60 mins


Eur J Med Chem 147: 130-149 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.094
BindingDB Entry DOI: 10.7270/Q2280B4X
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50307116
PNG
(CHEMBL4162412)
Show SMILES COc1ccc2ncnc(N3CCC(CCNS(N)(=O)=O)CC3)c2c1
Show InChI InChI=1S/C16H23N5O3S/c1-24-13-2-3-15-14(10-13)16(19-11-18-15)21-8-5-12(6-9-21)4-7-20-25(17,22)23/h2-3,10-12,20H,4-9H2,1H3,(H2,17,22,23)
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242n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of human GFP-fused NPP1 expressed in COS7 cells using pnp-TMP as substrate after 60 mins


Eur J Med Chem 147: 130-149 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.094
BindingDB Entry DOI: 10.7270/Q2280B4X
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50306038
PNG
(CHEMBL4159456)
Show SMILES COC(=O)c1cccc(\C=C\c2nc(N3CCC(CCNS(N)(=O)=O)CC3)c3cc(OC)c(OC)cc3n2)c1
Show InChI InChI=1S/C27H33N5O6S/c1-36-23-16-21-22(17-24(23)37-2)30-25(8-7-19-5-4-6-20(15-19)27(33)38-3)31-26(21)32-13-10-18(11-14-32)9-12-29-39(28,34)35/h4-8,15-18,29H,9-14H2,1-3H3,(H2,28,34,35)/b8-7+
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297n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of human GFP-fused NPP1 expressed in COS7 cells using pnp-TMP as substrate after 60 mins


Eur J Med Chem 147: 130-149 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.094
BindingDB Entry DOI: 10.7270/Q2280B4X
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50306040
PNG
(CHEMBL4174575)
Show SMILES COc1cc2nc(\C=C\c3ccccc3OC)nc(N3CCC(CCNS(N)(=O)=O)CC3)c2cc1OC
Show InChI InChI=1S/C26H33N5O5S/c1-34-22-7-5-4-6-19(22)8-9-25-29-21-17-24(36-3)23(35-2)16-20(21)26(30-25)31-14-11-18(12-15-31)10-13-28-37(27,32)33/h4-9,16-18,28H,10-15H2,1-3H3,(H2,27,32,33)/b9-8+
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302n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of human GFP-fused NPP1 expressed in COS7 cells using pnp-TMP as substrate after 60 mins


Eur J Med Chem 147: 130-149 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.094
BindingDB Entry DOI: 10.7270/Q2280B4X
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50306036
PNG
(CHEMBL4171038)
Show SMILES COc1cc2nc(CCc3ccc(F)cc3)nc(N3CCC(CCNS(N)(=O)=O)CC3)c2cc1OC
Show InChI InChI=1S/C25H32FN5O4S/c1-34-22-15-20-21(16-23(22)35-2)29-24(8-5-17-3-6-19(26)7-4-17)30-25(20)31-13-10-18(11-14-31)9-12-28-36(27,32)33/h3-4,6-7,15-16,18,28H,5,8-14H2,1-2H3,(H2,27,32,33)
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366n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of human GFP-fused NPP1 expressed in COS7 cells using pnp-TMP as substrate after 60 mins


Eur J Med Chem 147: 130-149 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.094
BindingDB Entry DOI: 10.7270/Q2280B4X
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50306035
PNG
(CHEMBL4159758)
Show SMILES COc1cc2nc(\C=C\c3ccc(F)cc3)nc(N3CCC(CCNS(N)(=O)=O)CC3)c2cc1OC
Show InChI InChI=1S/C25H30FN5O4S/c1-34-22-15-20-21(16-23(22)35-2)29-24(8-5-17-3-6-19(26)7-4-17)30-25(20)31-13-10-18(11-14-31)9-12-28-36(27,32)33/h3-8,15-16,18,28H,9-14H2,1-2H3,(H2,27,32,33)/b8-5+
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465n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of human GFP-fused NPP1 expressed in COS7 cells using pnp-TMP as substrate after 60 mins


Eur J Med Chem 147: 130-149 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.094
BindingDB Entry DOI: 10.7270/Q2280B4X
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50307124
PNG
(CHEMBL4168465)
Show SMILES COc1cc2ncnc(N3CCC(CCN)CC3)c2cc1OC
Show InChI InChI=1S/C17H24N4O2/c1-22-15-9-13-14(10-16(15)23-2)19-11-20-17(13)21-7-4-12(3-6-18)5-8-21/h9-12H,3-8,18H2,1-2H3
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699n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of human GFP-fused NPP1 expressed in COS7 cells using pnp-TMP as substrate after 60 mins


Eur J Med Chem 147: 130-149 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.094
BindingDB Entry DOI: 10.7270/Q2280B4X
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50306708
PNG
(CHEMBL4174184)
Show SMILES CCOc1cc2c(Cl)ncnc2cc1OC
Show InChI InChI=1S/C11H11ClN2O2/c1-3-16-10-4-7-8(5-9(10)15-2)13-6-14-11(7)12/h4-6H,3H2,1-2H3
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1.31E+3n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of human GFP-fused NPP1 expressed in COS7 cells using pnp-TMP as substrate after 60 mins


Eur J Med Chem 147: 130-149 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.094
BindingDB Entry DOI: 10.7270/Q2280B4X
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50306039
PNG
(CHEMBL4167364)
Show SMILES COC(=O)c1ccc(\C=C\c2nc(N3CCC(CCNS(N)(=O)=O)CC3)c3cc(OC)c(OC)cc3n2)cc1
Show InChI InChI=1S/C27H33N5O6S/c1-36-23-16-21-22(17-24(23)37-2)30-25(9-6-18-4-7-20(8-5-18)27(33)38-3)31-26(21)32-14-11-19(12-15-32)10-13-29-39(28,34)35/h4-9,16-17,19,29H,10-15H2,1-3H3,(H2,28,34,35)/b9-6+
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1.34E+3n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of human GFP-fused NPP1 expressed in COS7 cells using pnp-TMP as substrate after 60 mins


Eur J Med Chem 147: 130-149 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.094
BindingDB Entry DOI: 10.7270/Q2280B4X
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50307125
PNG
(CHEMBL4168092)
Show SMILES COc1cc2nc(\C=C\c3ccccc3)nc(N3CCC(CCNS(N)(=O)=O)CC3)c2cc1OC
Show InChI InChI=1S/C25H31N5O4S/c1-33-22-16-20-21(17-23(22)34-2)28-24(9-8-18-6-4-3-5-7-18)29-25(20)30-14-11-19(12-15-30)10-13-27-35(26,31)32/h3-9,16-17,19,27H,10-15H2,1-2H3,(H2,26,31,32)/b9-8+
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1.84E+3n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of human GFP-fused NPP1 expressed in COS7 cells using pnp-TMP as substrate after 60 mins


Eur J Med Chem 147: 130-149 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.094
BindingDB Entry DOI: 10.7270/Q2280B4X
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50306945
PNG
(CHEMBL4162819)
Show SMILES CCCOc1cc2c(Cl)ncnc2cc1OC
Show InChI InChI=1S/C12H13ClN2O2/c1-3-4-17-11-5-8-9(6-10(11)16-2)14-7-15-12(8)13/h5-7H,3-4H2,1-2H3
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3.24E+3n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of human GFP-fused NPP1 expressed in COS7 cells using pnp-TMP as substrate after 60 mins


Eur J Med Chem 147: 130-149 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.094
BindingDB Entry DOI: 10.7270/Q2280B4X
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50307249
PNG
(CHEMBL4167667)
Show SMILES COc1cc2nc(\C=C\c3cccc(F)c3)nc(N3CCC(CCNS(N)(=O)=O)CC3)c2cc1OC
Show InChI InChI=1S/C25H30FN5O4S/c1-34-22-15-20-21(16-23(22)35-2)29-24(7-6-18-4-3-5-19(26)14-18)30-25(20)31-12-9-17(10-13-31)8-11-28-36(27,32)33/h3-7,14-17,28H,8-13H2,1-2H3,(H2,27,32,33)/b7-6+
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3.58E+3n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of human GFP-fused NPP1 expressed in COS7 cells using pnp-TMP as substrate after 60 mins


Eur J Med Chem 147: 130-149 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.094
BindingDB Entry DOI: 10.7270/Q2280B4X
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50306946
PNG
(CHEMBL4173090)
Show SMILES COc1cc2ncnc(Cl)c2cc1OC\C=C\S(F)(F)(F)(F)F
Show InChI InChI=1S/C12H10ClF5N2O2S/c1-21-10-6-9-8(12(13)20-7-19-9)5-11(10)22-3-2-4-23(14,15,16,17)18/h2,4-7H,3H2,1H3/b4-2+
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7.97E+3n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of human GFP-fused NPP1 expressed in COS7 cells using pnp-TMP as substrate after 60 mins


Eur J Med Chem 147: 130-149 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.094
BindingDB Entry DOI: 10.7270/Q2280B4X
More data for this
Ligand-Target Pair