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Compile Data Set for Download or QSAR

Found 20 hits from Binghamton University   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Amino acid transporter


(Rattus norvegicus)
BDBM50234288
PNG
(CHEMBL4085113)
Show SMILES Cl.OC(=O)[C@@H]1C[C@@H](Cc2ccc(cc2)-c2ccccc2)CN1
Show InChI InChI=1/C18H19NO2.ClH/c20-18(21)17-11-14(12-19-17)10-13-6-8-16(9-7-13)15-4-2-1-3-5-15;/h1-9,14,17,19H,10-12H2,(H,20,21);1H/t14-,17+;/s2
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3.00E+3n/an/an/an/an/an/an/an/a



Binghamton University

Curated by ChEMBL


Assay Description
Inhibition of rat ASCT2 expressed in HEK293 cells assessed as inhibition of L-alanine/Na+ exchange by measuring reduction in SCN anion inward current...


Bioorg Med Chem Lett 27: 398-402 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.063
BindingDB Entry DOI: 10.7270/Q2HX1FXF
More data for this
Ligand-Target Pair
Tubulin--tyrosine ligase


(Homo sapiens (Human))
BDBM18129
PNG
((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid | L...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
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2.50E+4 -6.53n/an/an/an/an/a6.837



Binghamton University



Assay Description
Inhibition of [3H]-L-tyrosine incorporation into tubulin by enzyme tubulin tyrosine ligase (TTL).


ACS Chem Biol 5: 777-85 (2010)


Article DOI: 10.1021/cb100060v
BindingDB Entry DOI: 10.7270/Q25H7DM1
More data for this
Ligand-Target Pair
Amino acid transporter


(Rattus norvegicus)
BDBM50234283
PNG
(CHEMBL4060165)
Show SMILES Cl.OC(=O)[C@@H]1C[C@@H](Cc2ccccc2Br)CN1
Show InChI InChI=1/C12H14BrNO2.ClH/c13-10-4-2-1-3-9(10)5-8-6-11(12(15)16)14-7-8;/h1-4,8,11,14H,5-7H2,(H,15,16);1H/t8-,11+;/s2
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2.50E+4n/an/an/an/an/an/an/an/a



Binghamton University

Curated by ChEMBL


Assay Description
Inhibition of rat ASCT2 expressed in HEK293 cells assessed as inhibition of L-alanine/Na+ exchange by measuring reduction in SCN anion inward current...


Bioorg Med Chem Lett 27: 398-402 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.063
BindingDB Entry DOI: 10.7270/Q2HX1FXF
More data for this
Ligand-Target Pair
Amino acid transporter


(Rattus norvegicus)
BDBM50234285
PNG
(CHEMBL4083894)
Show SMILES Cl.OC(=O)[C@@H]1C[C@@H](Cc2ccc(Cl)cc2Cl)CN1
Show InChI InChI=1/C12H13Cl2NO2.ClH/c13-9-2-1-8(10(14)5-9)3-7-4-11(12(16)17)15-6-7;/h1-2,5,7,11,15H,3-4,6H2,(H,16,17);1H/t7-,11+;/s2
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3.00E+4n/an/an/an/an/an/an/an/a



Binghamton University

Curated by ChEMBL


Assay Description
Inhibition of rat ASCT2 expressed in HEK293 cells assessed as inhibition of L-alanine/Na+ exchange by measuring reduction in SCN anion inward current...


Bioorg Med Chem Lett 27: 398-402 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.063
BindingDB Entry DOI: 10.7270/Q2HX1FXF
More data for this
Ligand-Target Pair
Amino acid transporter


(Rattus norvegicus)
BDBM50234284
PNG
(CHEMBL4083473)
Show SMILES Cl.Cc1ccccc1C[C@H]1CN[C@@H](C1)C(O)=O
Show InChI InChI=1/C13H17NO2.ClH/c1-9-4-2-3-5-11(9)6-10-7-12(13(15)16)14-8-10;/h2-5,10,12,14H,6-8H2,1H3,(H,15,16);1H/t10-,12+;/s2
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3.80E+4n/an/an/an/an/an/an/an/a



Binghamton University

Curated by ChEMBL


Assay Description
Inhibition of rat ASCT2 expressed in HEK293 cells assessed as inhibition of L-alanine/Na+ exchange by measuring reduction in SCN anion inward current...


Bioorg Med Chem Lett 27: 398-402 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.063
BindingDB Entry DOI: 10.7270/Q2HX1FXF
More data for this
Ligand-Target Pair
Amino acid transporter


(Rattus norvegicus)
BDBM50234291
PNG
(CHEMBL4068819)
Show SMILES Cl.OC(=O)[C@@H]1C[C@@H](Cc2ccc(F)c(F)c2)CN1
Show InChI InChI=1/C12H13F2NO2.ClH/c13-9-2-1-7(4-10(9)14)3-8-5-11(12(16)17)15-6-8;/h1-2,4,8,11,15H,3,5-6H2,(H,16,17);1H/t8-,11+;/s2
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7.30E+4n/an/an/an/an/an/an/an/a



Binghamton University

Curated by ChEMBL


Assay Description
Inhibition of rat ASCT2 expressed in HEK293 cells assessed as inhibition of L-alanine/Na+ exchange by measuring reduction in SCN anion inward current...


Bioorg Med Chem Lett 27: 398-402 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.063
BindingDB Entry DOI: 10.7270/Q2HX1FXF
More data for this
Ligand-Target Pair
Amino acid transporter


(Rattus norvegicus)
BDBM50234287
PNG
(CHEMBL4100876)
Show SMILES Cl.OC(=O)[C@@H]1C[C@@H](Cc2cccc(c2)C(F)(F)F)CN1
Show InChI InChI=1/C13H14F3NO2.ClH/c14-13(15,16)10-3-1-2-8(5-10)4-9-6-11(12(18)19)17-7-9;/h1-3,5,9,11,17H,4,6-7H2,(H,18,19);1H/t9-,11+;/s2
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7.70E+4n/an/an/an/an/an/an/an/a



Binghamton University

Curated by ChEMBL


Assay Description
Inhibition of rat ASCT2 expressed in HEK293 cells assessed as inhibition of L-alanine/Na+ exchange by measuring reduction in SCN anion inward current...


Bioorg Med Chem Lett 27: 398-402 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.063
BindingDB Entry DOI: 10.7270/Q2HX1FXF
More data for this
Ligand-Target Pair
Amino acid transporter


(Rattus norvegicus)
BDBM50234280
PNG
(CHEMBL4071517)
Show SMILES Cl.OC(=O)[C@@H]1C[C@@H](Cc2ccccc2F)CN1
Show InChI InChI=1/C12H14FNO2.ClH/c13-10-4-2-1-3-9(10)5-8-6-11(12(15)16)14-7-8;/h1-4,8,11,14H,5-7H2,(H,15,16);1H/t8-,11+;/s2
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8.30E+4n/an/an/an/an/an/an/an/a



Binghamton University

Curated by ChEMBL


Assay Description
Inhibition of rat ASCT2 expressed in HEK293 cells assessed as inhibition of L-alanine/Na+ exchange by measuring reduction in SCN anion inward current...


Bioorg Med Chem Lett 27: 398-402 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.063
BindingDB Entry DOI: 10.7270/Q2HX1FXF
More data for this
Ligand-Target Pair
Amino acid transporter


(Rattus norvegicus)
BDBM50234279
PNG
(CHEMBL4078902)
Show SMILES Cl.OC(=O)[C@@H]1C[C@@H](Cc2cccc(F)c2)CN1
Show InChI InChI=1/C12H14FNO2.ClH/c13-10-3-1-2-8(5-10)4-9-6-11(12(15)16)14-7-9;/h1-3,5,9,11,14H,4,6-7H2,(H,15,16);1H/t9-,11+;/s2
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1.77E+5n/an/an/an/an/an/an/an/a



Binghamton University

Curated by ChEMBL


Assay Description
Inhibition of rat ASCT2 expressed in HEK293 cells assessed as inhibition of L-alanine/Na+ exchange by measuring reduction in SCN anion inward current...


Bioorg Med Chem Lett 27: 398-402 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.063
BindingDB Entry DOI: 10.7270/Q2HX1FXF
More data for this
Ligand-Target Pair
Amino acid transporter


(Rattus norvegicus)
BDBM50234278
PNG
(CHEMBL4103180)
Show SMILES Cl.OC(=O)[C@@H]1C[C@@H](Cc2ccc(F)cc2)CN1
Show InChI InChI=1/C12H14FNO2.ClH/c13-10-3-1-8(2-4-10)5-9-6-11(12(15)16)14-7-9;/h1-4,9,11,14H,5-7H2,(H,15,16);1H/t9-,11+;/s2
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1.90E+5n/an/an/an/an/an/an/an/a



Binghamton University

Curated by ChEMBL


Assay Description
Inhibition of rat ASCT2 expressed in HEK293 cells assessed as inhibition of L-alanine/Na+ exchange by measuring reduction in SCN anion inward current...


Bioorg Med Chem Lett 27: 398-402 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.063
BindingDB Entry DOI: 10.7270/Q2HX1FXF
More data for this
Ligand-Target Pair
Amino acid transporter


(Rattus norvegicus)
BDBM50234282
PNG
(CHEMBL4097017)
Show SMILES Cl.OC(=O)[C@@H]1C[C@@H](Cc2ccccc2Cl)CN1
Show InChI InChI=1/C12H14ClNO2.ClH/c13-10-4-2-1-3-9(10)5-8-6-11(12(15)16)14-7-8;/h1-4,8,11,14H,5-7H2,(H,15,16);1H/t8-,11+;/s2
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1.95E+5n/an/an/an/an/an/an/an/a



Binghamton University

Curated by ChEMBL


Assay Description
Inhibition of rat ASCT2 expressed in HEK293 cells assessed as inhibition of L-alanine/Na+ exchange by measuring reduction in SCN anion inward current...


Bioorg Med Chem Lett 27: 398-402 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.063
BindingDB Entry DOI: 10.7270/Q2HX1FXF
More data for this
Ligand-Target Pair
Tubulin--tyrosine ligase


(Homo sapiens (Human))
BDBM36555
PNG
(3-Aminotyrosine)
Show SMILES NC(Cc1ccc(O)c(N)c1)C(O)=O
Show InChI InChI=1/C9H12N2O3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,10-11H2,(H,13,14)
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2.00E+5 -5.25n/an/an/an/an/a6.837



Binghamton University



Assay Description
Inhibition of [3H]-L-tyrosine incorporation into tubulin by enzyme tubulin tyrosine ligase (TTL).


ACS Chem Biol 5: 777-85 (2010)


Article DOI: 10.1021/cb100060v
BindingDB Entry DOI: 10.7270/Q25H7DM1
More data for this
Ligand-Target Pair
Tubulin--tyrosine ligase


(Homo sapiens (Human))
BDBM36556
PNG
(3-Azidotyrosine)
Show SMILES NC(Cc1ccc(O)c(c1)N=[N]#N)C(O)=O
Show InChI InChI=1/C9H10N4O3/c10-6(9(15)16)3-5-1-2-8(14)7(4-5)12-13-11/h1-2,4,6,14H,3,10H2,(H,15,16)
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2.00E+5 -5.25n/an/an/an/an/a6.837



Binghamton University



Assay Description
Inhibition of [3H]-L-tyrosine incorporation into tubulin by enzyme tubulin tyrosine ligase (TTL).


ACS Chem Biol 5: 777-85 (2010)


Article DOI: 10.1021/cb100060v
BindingDB Entry DOI: 10.7270/Q25H7DM1
More data for this
Ligand-Target Pair
Amino acid transporter


(Rattus norvegicus)
BDBM50234286
PNG
(CHEMBL4064465)
Show SMILES Cl.OC(=O)[C@@H]1C[C@@H](Cc2ccccc2C(F)(F)F)CN1
Show InChI InChI=1/C13H14F3NO2.ClH/c14-13(15,16)10-4-2-1-3-9(10)5-8-6-11(12(18)19)17-7-8;/h1-4,8,11,17H,5-7H2,(H,18,19);1H/t8-,11+;/s2
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2.20E+5n/an/an/an/an/an/an/an/a



Binghamton University

Curated by ChEMBL


Assay Description
Inhibition of rat ASCT2 expressed in HEK293 cells assessed as inhibition of L-alanine/Na+ exchange by measuring reduction in SCN anion inward current...


Bioorg Med Chem Lett 27: 398-402 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.063
BindingDB Entry DOI: 10.7270/Q2HX1FXF
More data for this
Ligand-Target Pair
Tubulin--tyrosine ligase


(Homo sapiens (Human))
BDBM36557
PNG
(3-Formyltyrosine)
Show SMILES NC(Cc1ccc(O)c(C=O)c1)C(O)=O
Show InChI InChI=1/C10H11NO4/c11-8(10(14)15)4-6-1-2-9(13)7(3-6)5-12/h1-3,5,8,13H,4,11H2,(H,14,15)
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3.00E+5 -5.00n/an/an/an/an/a6.837



Binghamton University



Assay Description
Inhibition of [3H]-L-tyrosine incorporation into tubulin by enzyme tubulin tyrosine ligase (TTL).


ACS Chem Biol 5: 777-85 (2010)


Article DOI: 10.1021/cb100060v
BindingDB Entry DOI: 10.7270/Q25H7DM1
More data for this
Ligand-Target Pair
Amino acid transporter


(Rattus norvegicus)
BDBM50234292
PNG
(CHEMBL4080252)
Show SMILES Cl.OC(=O)[C@@H]1C[C@@H](Cc2ccc(cc2)C(F)(F)F)CN1
Show InChI InChI=1/C13H14F3NO2.ClH/c14-13(15,16)10-3-1-8(2-4-10)5-9-6-11(12(18)19)17-7-9;/h1-4,9,11,17H,5-7H2,(H,18,19);1H/t9-,11+;/s2
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3.60E+5n/an/an/an/an/an/an/an/a



Binghamton University

Curated by ChEMBL


Assay Description
Inhibition of rat ASCT2 expressed in HEK293 cells assessed as inhibition of L-alanine/Na+ exchange by measuring reduction in SCN anion inward current...


Bioorg Med Chem Lett 27: 398-402 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.063
BindingDB Entry DOI: 10.7270/Q2HX1FXF
More data for this
Ligand-Target Pair
Amino acid transporter


(Rattus norvegicus)
BDBM50234290
PNG
(CHEMBL4098554)
Show SMILES Cl.OC(=O)[C@@H]1C[C@@H](Cc2ccccc2[N+]([O-])=O)CN1
Show InChI InChI=1/C12H14N2O4.ClH/c15-12(16)10-6-8(7-13-10)5-9-3-1-2-4-11(9)14(17)18;/h1-4,8,10,13H,5-7H2,(H,15,16);1H/t8-,10+;/s2
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3.73E+5n/an/an/an/an/an/an/an/a



Binghamton University

Curated by ChEMBL


Assay Description
Inhibition of rat ASCT2 expressed in HEK293 cells assessed as inhibition of L-alanine/Na+ exchange by measuring reduction in SCN anion inward current...


Bioorg Med Chem Lett 27: 398-402 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.063
BindingDB Entry DOI: 10.7270/Q2HX1FXF
More data for this
Ligand-Target Pair
Tubulin--tyrosine ligase


(Homo sapiens (Human))
BDBM36554
PNG
(3-Nitrotyrosine)
Show SMILES NC(Cc1ccc(O)c(c1)N(=O)=O)C(O)=O
Show InChI InChI=1/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)
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4.00E+5 -4.82n/an/an/an/an/a6.837



Binghamton University



Assay Description
Inhibition of [3H]-L-tyrosine incorporation into tubulin by enzyme tubulin tyrosine ligase (TTL).


ACS Chem Biol 5: 777-85 (2010)


Article DOI: 10.1021/cb100060v
BindingDB Entry DOI: 10.7270/Q25H7DM1
More data for this
Ligand-Target Pair
Amino acid transporter


(Rattus norvegicus)
BDBM50234289
PNG
(CHEMBL4068036)
Show SMILES Cl.OC(=O)[C@@H]1C[C@@H](Cc2ccccc2)CN1
Show InChI InChI=1/C12H15NO2.ClH/c14-12(15)11-7-10(8-13-11)6-9-4-2-1-3-5-9;/h1-5,10-11,13H,6-8H2,(H,14,15);1H/t10-,11+;/s2
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2.00E+6n/an/an/an/an/an/an/an/a



Binghamton University

Curated by ChEMBL


Assay Description
Inhibition of rat ASCT2 expressed in HEK293 cells assessed as inhibition of L-alanine/Na+ exchange by measuring reduction in SCN anion inward current...


Bioorg Med Chem Lett 27: 398-402 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.063
BindingDB Entry DOI: 10.7270/Q2HX1FXF
More data for this
Ligand-Target Pair
Tubulin--tyrosine ligase


(Homo sapiens (Human))
BDBM36558
PNG
(4-Aminophenylalanine)
Show SMILES NC(Cc1ccc(N)cc1)C(O)=O
Show InChI InChI=1/C9H12N2O2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,10-11H2,(H,12,13)
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>4.00E+6>-3.40n/an/an/an/an/a6.837



Binghamton University



Assay Description
Inhibition of [3H]-L-tyrosine incorporation into tubulin by enzyme tubulin tyrosine ligase (TTL).


ACS Chem Biol 5: 777-85 (2010)


Article DOI: 10.1021/cb100060v
BindingDB Entry DOI: 10.7270/Q25H7DM1
More data for this
Ligand-Target Pair