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Compile Data Set for Download or QSAR

Found 20 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50037492   
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
Equilibrative nucleoside transporter 1


(Homo sapiens (Human))
BDBM50370560
PNG
(CHEMBL610234)
Show SMILES OC[C@H]1OC([C@H](O)[C@@H]1O)n1c(NC2CCCC2)nc2c(SCc3ccccc3)ncnc12 |r|
Show InChI InChI=1S/C22H27N5O4S/c28-10-15-17(29)18(30)21(31-15)27-19-16(26-22(27)25-14-8-4-5-9-14)20(24-12-23-19)32-11-13-6-2-1-3-7-13/h1-3,6-7,12,14-15,17-18,21,28-30H,4-5,8-11H2,(H,25,26)/t15-,17-,18-,21?/m1/s1
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0.640n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of [3H]NBTI binding to equilibrative nucleoside transport protein 1 (ENT1) in human erythrocyte membranes


J Med Chem 48: 321-9 (2005)


Article DOI: 10.1021/jm049303k
BindingDB Entry DOI: 10.7270/Q29024J0
More data for this
Ligand-Target Pair
Equilibrative nucleoside transporter 1


(Homo sapiens (Human))
BDBM50370567
PNG
(CHEMBL608795)
Show SMILES OC[C@H]1OC([C@H](O)[C@@H]1O)n1c(NC2CCCCC2)nc2c(SCc3ccccc3)ncnc12 |r|
Show InChI InChI=1S/C23H29N5O4S/c29-11-16-18(30)19(31)22(32-16)28-20-17(27-23(28)26-15-9-5-2-6-10-15)21(25-13-24-20)33-12-14-7-3-1-4-8-14/h1,3-4,7-8,13,15-16,18-19,22,29-31H,2,5-6,9-12H2,(H,26,27)/t16-,18-,19-,22?/m1/s1
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0.940n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of [3H]NBTI binding to equilibrative nucleoside transport protein 1 (ENT1) in human erythrocyte membranes


J Med Chem 48: 321-9 (2005)


Article DOI: 10.1021/jm049303k
BindingDB Entry DOI: 10.7270/Q29024J0
More data for this
Ligand-Target Pair
Equilibrative nucleoside transporter 1


(Homo sapiens (Human))
BDBM50370565
PNG
(CHEMBL610047)
Show SMILES CCCCCNc1nc2c(SCc3ccccc3)ncnc2n1C1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C22H29N5O4S/c1-2-3-7-10-23-22-26-16-19(27(22)21-18(30)17(29)15(11-28)31-21)24-13-25-20(16)32-12-14-8-5-4-6-9-14/h4-6,8-9,13,15,17-18,21,28-30H,2-3,7,10-12H2,1H3,(H,23,26)/t15-,17-,18-,21?/m1/s1
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2.30n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of [3H]NBTI binding to equilibrative nucleoside transport protein 1 (ENT1) in human erythrocyte membranes


J Med Chem 48: 321-9 (2005)


Article DOI: 10.1021/jm049303k
BindingDB Entry DOI: 10.7270/Q29024J0
More data for this
Ligand-Target Pair
Equilibrative nucleoside transporter 1


(Homo sapiens (Human))
BDBM50370557
PNG
(CHEMBL607955)
Show SMILES OC[C@H]1OC([C@H](O)[C@@H]1O)n1c(NC2CC2)nc2c(SCc3ccccc3)ncnc12 |r|
Show InChI InChI=1S/C20H23N5O4S/c26-8-13-15(27)16(28)19(29-13)25-17-14(24-20(25)23-12-6-7-12)18(22-10-21-17)30-9-11-4-2-1-3-5-11/h1-5,10,12-13,15-16,19,26-28H,6-9H2,(H,23,24)/t13-,15-,16-,19?/m1/s1
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3n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of [3H]NBTI binding to equilibrative nucleoside transport protein 1 (ENT1) in human erythrocyte membranes


J Med Chem 48: 321-9 (2005)


Article DOI: 10.1021/jm049303k
BindingDB Entry DOI: 10.7270/Q29024J0
More data for this
Ligand-Target Pair
Equilibrative nucleoside transporter 1


(Homo sapiens (Human))
BDBM50370568
PNG
(CHEMBL610236)
Show SMILES CCC(C)CNc1nc2c(SCc3ccccc3)ncnc2n1C1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C22H29N5O4S/c1-3-13(2)9-23-22-26-16-19(27(22)21-18(30)17(29)15(10-28)31-21)24-12-25-20(16)32-11-14-7-5-4-6-8-14/h4-8,12-13,15,17-18,21,28-30H,3,9-11H2,1-2H3,(H,23,26)/t13?,15-,17-,18-,21?/m1/s1
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3.60n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of [3H]NBTI binding to equilibrative nucleoside transport protein 1 (ENT1) in human erythrocyte membranes


J Med Chem 48: 321-9 (2005)


Article DOI: 10.1021/jm049303k
BindingDB Entry DOI: 10.7270/Q29024J0
More data for this
Ligand-Target Pair
Equilibrative nucleoside transporter 1


(Homo sapiens (Human))
BDBM50370562
PNG
(CHEMBL610235)
Show SMILES CCCCCCNc1nc2c(SCc3ccccc3)ncnc2n1C1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C23H31N5O4S/c1-2-3-4-8-11-24-23-27-17-20(28(23)22-19(31)18(30)16(12-29)32-22)25-14-26-21(17)33-13-15-9-6-5-7-10-15/h5-7,9-10,14,16,18-19,22,29-31H,2-4,8,11-13H2,1H3,(H,24,27)/t16-,18-,19-,22?/m1/s1
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3.70n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of [3H]NBTI binding to equilibrative nucleoside transport protein 1 (ENT1) in human erythrocyte membranes


J Med Chem 48: 321-9 (2005)


Article DOI: 10.1021/jm049303k
BindingDB Entry DOI: 10.7270/Q29024J0
More data for this
Ligand-Target Pair
Equilibrative nucleoside transporter 1


(Homo sapiens (Human))
BDBM50370563
PNG
(CHEMBL609378)
Show SMILES CCCNc1nc2c(SCc3ccccc3)ncnc2n1C1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C20H25N5O4S/c1-2-8-21-20-24-14-17(25(20)19-16(28)15(27)13(9-26)29-19)22-11-23-18(14)30-10-12-6-4-3-5-7-12/h3-7,11,13,15-16,19,26-28H,2,8-10H2,1H3,(H,21,24)/t13-,15-,16-,19?/m1/s1
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5.30n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of [3H]NBTI binding to equilibrative nucleoside transport protein 1 (ENT1) in human erythrocyte membranes


J Med Chem 48: 321-9 (2005)


Article DOI: 10.1021/jm049303k
BindingDB Entry DOI: 10.7270/Q29024J0
More data for this
Ligand-Target Pair
Equilibrative nucleoside transporter 1


(Homo sapiens (Human))
BDBM50370566
PNG
(CHEMBL608794)
Show SMILES CCCCNc1nc2c(SCc3ccccc3)ncnc2n1C1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C21H27N5O4S/c1-2-3-9-22-21-25-15-18(26(21)20-17(29)16(28)14(10-27)30-20)23-12-24-19(15)31-11-13-7-5-4-6-8-13/h4-8,12,14,16-17,20,27-29H,2-3,9-11H2,1H3,(H,22,25)/t14-,16-,17-,20?/m1/s1
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5.40n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of [3H]NBTI binding to equilibrative nucleoside transport protein 1 (ENT1) in human erythrocyte membranes


J Med Chem 48: 321-9 (2005)


Article DOI: 10.1021/jm049303k
BindingDB Entry DOI: 10.7270/Q29024J0
More data for this
Ligand-Target Pair
Equilibrative nucleoside transporter 1


(Homo sapiens (Human))
BDBM50370561
PNG
(CHEMBL609377)
Show SMILES CCNc1nc2c(SCc3ccccc3)ncnc2n1C1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C19H23N5O4S/c1-2-20-19-23-13-16(24(19)18-15(27)14(26)12(8-25)28-18)21-10-22-17(13)29-9-11-6-4-3-5-7-11/h3-7,10,12,14-15,18,25-27H,2,8-9H2,1H3,(H,20,23)/t12-,14-,15-,18?/m1/s1
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9.5n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of [3H]NBTI binding to equilibrative nucleoside transport protein 1 (ENT1) in human erythrocyte membranes


J Med Chem 48: 321-9 (2005)


Article DOI: 10.1021/jm049303k
BindingDB Entry DOI: 10.7270/Q29024J0
More data for this
Ligand-Target Pair
Equilibrative nucleoside transporter 1


(Homo sapiens (Human))
BDBM50370559
PNG
(CHEMBL609662)
Show SMILES CNc1nc2c(SCc3ccccc3)ncnc2n1C1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C18H21N5O4S/c1-19-18-22-12-15(23(18)17-14(26)13(25)11(7-24)27-17)20-9-21-16(12)28-8-10-5-3-2-4-6-10/h2-6,9,11,13-14,17,24-26H,7-8H2,1H3,(H,19,22)/t11-,13-,14-,17?/m1/s1
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28n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of [3H]NBTI binding to equilibrative nucleoside transport protein 1 (ENT1) in human erythrocyte membranes


J Med Chem 48: 321-9 (2005)


Article DOI: 10.1021/jm049303k
BindingDB Entry DOI: 10.7270/Q29024J0
More data for this
Ligand-Target Pair
Equilibrative nucleoside transporter 1


(Homo sapiens (Human))
BDBM50159130
PNG
(CHEMBL369726 | [9-Benzyl-6-(4-nitro-benzylsulfanyl...)
Show SMILES [O-][N+](=O)c1ccc(CSc2ncnc3n(Cc4ccccc4)c(NC4CCCC4)nc23)cc1
Show InChI InChI=1S/C24H24N6O2S/c31-30(32)20-12-10-18(11-13-20)15-33-23-21-22(25-16-26-23)29(14-17-6-2-1-3-7-17)24(28-21)27-19-8-4-5-9-19/h1-3,6-7,10-13,16,19H,4-5,8-9,14-15H2,(H,27,28)
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29n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of [3H]NBTI binding to equilibrative nucleoside transport protein 1 (ENT1) in human erythrocyte membranes


J Med Chem 48: 321-9 (2005)


Article DOI: 10.1021/jm049303k
BindingDB Entry DOI: 10.7270/Q29024J0
More data for this
Ligand-Target Pair
Equilibrative nucleoside transporter 1


(Homo sapiens (Human))
BDBM50159131
PNG
(9-Benzyl-8-morpholin-4-yl-6-(4-nitro-benzylsulfany...)
Show SMILES [O-][N+](=O)c1ccc(CSc2ncnc3n(Cc4ccccc4)c(nc23)N2CCOCC2)cc1
Show InChI InChI=1S/C23H22N6O3S/c30-29(31)19-8-6-18(7-9-19)15-33-22-20-21(24-16-25-22)28(14-17-4-2-1-3-5-17)23(26-20)27-10-12-32-13-11-27/h1-9,16H,10-15H2
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51n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of [3H]NBTI binding to equilibrative nucleoside transport protein 1 (ENT1) in human erythrocyte membranes


J Med Chem 48: 321-9 (2005)


Article DOI: 10.1021/jm049303k
BindingDB Entry DOI: 10.7270/Q29024J0
More data for this
Ligand-Target Pair
Equilibrative nucleoside transporter 1


(Homo sapiens (Human))
BDBM50240561
PNG
((2R,3R,4S,5R)-2-(6-(benzylthio)-9H-purin-9-yl)-5-(...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(SCc3ccccc3)ncnc12 |r|
Show InChI InChI=1S/C17H18N4O4S/c22-6-11-13(23)14(24)17(25-11)21-9-20-12-15(21)18-8-19-16(12)26-7-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,22-24H,6-7H2/t11-,13-,14-,17-/m1/s1
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53n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of [3H]NBTI binding to equilibrative nucleoside transport protein 1 (ENT1) in human erythrocyte membranes


J Med Chem 48: 321-9 (2005)


Article DOI: 10.1021/jm049303k
BindingDB Entry DOI: 10.7270/Q29024J0
More data for this
Ligand-Target Pair
Equilibrative nucleoside transporter 1


(Homo sapiens (Human))
BDBM50159139
PNG
(CHEMBL178224 | [9-Benzyl-6-(4-nitro-benzylsulfanyl...)
Show SMILES [O-][N+](=O)c1ccc(CSc2ncnc3n(Cc4ccccc4)c(NC4CCCCC4)nc23)cc1
Show InChI InChI=1S/C25H26N6O2S/c32-31(33)21-13-11-19(12-14-21)16-34-24-22-23(26-17-27-24)30(15-18-7-3-1-4-8-18)25(29-22)28-20-9-5-2-6-10-20/h1,3-4,7-8,11-14,17,20H,2,5-6,9-10,15-16H2,(H,28,29)
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55n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of [3H]NBTI binding to equilibrative nucleoside transport protein 1 (ENT1) in human erythrocyte membranes


J Med Chem 48: 321-9 (2005)


Article DOI: 10.1021/jm049303k
BindingDB Entry DOI: 10.7270/Q29024J0
More data for this
Ligand-Target Pair
Equilibrative nucleoside transporter 1


(Homo sapiens (Human))
BDBM50410228
PNG
(CHEMBL2113438)
Show SMILES CCCNc1nc2c(NC3CCCC3)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C18H28N6O4/c1-2-7-19-18-23-12-15(22-10-5-3-4-6-10)20-9-21-16(12)24(18)17-14(27)13(26)11(8-25)28-17/h9-11,13-14,17,25-27H,2-8H2,1H3,(H,19,23)(H,20,21,22)/t11-,13-,14-,17-/m1/s1
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97n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of [3H]NBTI binding to equilibrative nucleoside transport protein 1 (ENT1) in human erythrocyte membranes


J Med Chem 48: 321-9 (2005)


Article DOI: 10.1021/jm049303k
BindingDB Entry DOI: 10.7270/Q29024J0
More data for this
Ligand-Target Pair
Equilibrative nucleoside transporter 1


(Homo sapiens (Human))
BDBM50154676
PNG
(9-Benzyl-6-(4-nitro-benzylsulfanyl)-9H-purine | CH...)
Show SMILES [O-][N+](=O)c1ccc(CSc2ncnc3n(Cc4ccccc4)cnc23)cc1
Show InChI InChI=1S/C19H15N5O2S/c25-24(26)16-8-6-15(7-9-16)11-27-19-17-18(20-12-21-19)23(13-22-17)10-14-4-2-1-3-5-14/h1-9,12-13H,10-11H2
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135n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of [3H]NBTI binding to equilibrative nucleoside transport protein 1 (ENT1) in human erythrocyte membranes


J Med Chem 48: 321-9 (2005)


Article DOI: 10.1021/jm049303k
BindingDB Entry DOI: 10.7270/Q29024J0
More data for this
Ligand-Target Pair
Equilibrative nucleoside transporter 1


(Homo sapiens (Human))
BDBM50370558
PNG
(CHEMBL609376)
Show SMILES OC[C@H]1OC([C@H](O)[C@@H]1O)n1c(nc2c(SCc3ccccc3)ncnc12)N1CCCC1 |r|
Show InChI InChI=1S/C21H25N5O4S/c27-10-14-16(28)17(29)20(30-14)26-18-15(24-21(26)25-8-4-5-9-25)19(23-12-22-18)31-11-13-6-2-1-3-7-13/h1-3,6-7,12,14,16-17,20,27-29H,4-5,8-11H2/t14-,16-,17-,20?/m1/s1
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410n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of [3H]NBTI binding to equilibrative nucleoside transport protein 1 (ENT1) in human erythrocyte membranes


J Med Chem 48: 321-9 (2005)


Article DOI: 10.1021/jm049303k
BindingDB Entry DOI: 10.7270/Q29024J0
More data for this
Ligand-Target Pair
Equilibrative nucleoside transporter 1


(Homo sapiens (Human))
BDBM50370564
PNG
(CHEMBL609365)
Show SMILES OC[C@H]1OC([C@H](O)[C@@H]1O)n1c(nc2c(SCc3ccccc3)ncnc12)N1CCCCC1 |r|
Show InChI InChI=1S/C22H27N5O4S/c28-11-15-17(29)18(30)21(31-15)27-19-16(25-22(27)26-9-5-2-6-10-26)20(24-13-23-19)32-12-14-7-3-1-4-8-14/h1,3-4,7-8,13,15,17-18,21,28-30H,2,5-6,9-12H2/t15-,17-,18-,21?/m1/s1
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744n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of [3H]NBTI binding to equilibrative nucleoside transport protein 1 (ENT1) in human erythrocyte membranes


J Med Chem 48: 321-9 (2005)


Article DOI: 10.1021/jm049303k
BindingDB Entry DOI: 10.7270/Q29024J0
More data for this
Ligand-Target Pair
Equilibrative nucleoside transporter 1


(Homo sapiens (Human))
BDBM25400
PNG
((2R,3R,4S,5R)-2-[6-(cyclopentylamino)-9H-purin-9-y...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1
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PubMed
1.10E+3n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of [3H]NBTI binding to equilibrative nucleoside transport protein 1 (ENT1) in human erythrocyte membranes


J Med Chem 48: 321-9 (2005)


Article DOI: 10.1021/jm049303k
BindingDB Entry DOI: 10.7270/Q29024J0
More data for this
Ligand-Target Pair
Equilibrative nucleoside transporter 1


(Homo sapiens (Human))
BDBM50159137
PNG
(9-Benzyl-6-(4-nitro-benzylsulfanyl)-8-pyrrolidin-1...)
Show SMILES [O-][N+](=O)c1ccc(CSc2ncnc3n(Cc4ccccc4)c(nc23)N2CCCC2)cc1
Show InChI InChI=1S/C23H22N6O2S/c30-29(31)19-10-8-18(9-11-19)15-32-22-20-21(24-16-25-22)28(14-17-6-2-1-3-7-17)23(26-20)27-12-4-5-13-27/h1-3,6-11,16H,4-5,12-15H2
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Article
PubMed
1.52E+3n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of [3H]NBTI binding to equilibrative nucleoside transport protein 1 (ENT1) in human erythrocyte membranes


J Med Chem 48: 321-9 (2005)


Article DOI: 10.1021/jm049303k
BindingDB Entry DOI: 10.7270/Q29024J0
More data for this
Ligand-Target Pair