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Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with Target = '78 kDa glucose-regulated protein'   
Target
(Institution)
LigandTarget
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
78 kDa glucose-regulated protein


(Homo sapiens (Human))
BDBM50088528
PNG
(CHEMBL3576921)
Show SMILES CC\C1=C\[C@H](CO)C[C@@H](C)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@H]4C[C@H](O)[C@H](O)[C@@H](C)O4)[C@@H](OC)[C@H]3O)[C@@H](C)O2)[C@H](C)CCC[C@]2(C)C=C(C)[C@H](C)C[C@]22OC(=O)C(=C2O)C(=O)[C@@]2(CC)[C@@H]3[C@@H](C)C(=O)C[C@H](O)[C@H]3C=C(C)[C@@H]12
Show InChI InChI=1/C61H94O18/c1-14-38-21-37(27-62)19-30(5)51(76-45-24-43(66)52(35(10)74-45)78-58-50(68)54(72-13)53(36(11)75-58)77-44-23-42(65)49(67)34(9)73-44)28(3)17-16-18-59(12)25-31(6)32(7)26-61(59)56(70)46(57(71)79-61)55(69)60(15-2)47(38)29(4)20-39-41(64)22-40(63)33(8)48(39)60/h20-21,25,28,30,32-37,39,41-45,47-54,58,62,64-68,70H,14-19,22-24,26-27H2,1-13H3/b38-21-/t28-,30-,32-,33+,34-,35-,36+,37-,39-,41+,42+,43+,44+,45+,47+,48-,49-,50-,51-,52-,53+,54+,58+,59-,60-,61-/s2
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n/an/a 300n/an/an/an/an/an/a



University of California San Diego

Curated by ChEMBL


Assay Description
Inhibition of 2-deoxyglucose-induced GRP78 (unknown origin) expression transfected in human HT1080 cells by luciferase reporter gene assay


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Ligand-Target Pair
Grp78


(Homo sapiens (Human))
BDBM32371
PNG
(adenosine-derived inhibitor (Grp78), 3 | adenosine...)
Show SMILES CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H16N6O4/c1-13-11-16-5-8(12)14-3-15-9(5)17(11)10-7(20)6(19)4(2-18)21-10/h3-4,6-7,10,18-20H,2H2,1H3,(H,13,16)(H2,12,14,15)/t4-,6-,7-,10-/m1/s1
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n/an/an/a 7.46E+3n/a>1n/a7.425



Vernalis (R&D) Ltd.



Assay Description
SPR measurements wereperformed on BIAcore T100 instrument (BIAcore GE Healthcare), at25 C on series S NTA chips (certified) according to provider'...


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Ligand-Target Pair
Grp78


(Homo sapiens (Human))
BDBM82125
PNG
((2R,3R,4S,5R)-2-(6-Amino-8-methylaminopurin-9-yl)-...)
Show SMILES CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C18H22N6O4/c1-20-18-23-12-15(19)21-9-22-16(12)24(18)17-14(26)13(25)11(28-17)8-27-7-10-5-3-2-4-6-10/h2-6,9,11,13-14,17,25-26H,7-8H2,1H3,(H,20,23)(H2,19,21,22)/t11-,13-,14-,17-/m1/s1
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n/an/an/a 990n/a>1n/a7.425



Vernalis (R&D) Ltd.



Assay Description
SPR measurements wereperformed on BIAcore T100 instrument (BIAcore GE Healthcare), at25 C on series S NTA chips (certified) according to provider'...


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More data for this
Ligand-Target Pair
Grp78


(Homo sapiens (Human))
BDBM82126
PNG
((2R,3R,4S,5R)-2-(6-Amino-8-methylaminopurin-9-yl)-...)
Show SMILES CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COCC2CCCCC2)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C18H28N6O4/c1-20-18-23-12-15(19)21-9-22-16(12)24(18)17-14(26)13(25)11(28-17)8-27-7-10-5-3-2-4-6-10/h9-11,13-14,17,25-26H,2-8H2,1H3,(H,20,23)(H2,19,21,22)/t11-,13-,14-,17-/m1/s1
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n/an/an/a 4.36E+3n/a>1n/a7.425



Vernalis (R&D) Ltd.



Assay Description
SPR measurements wereperformed on BIAcore T100 instrument (BIAcore GE Healthcare), at25 C on series S NTA chips (certified) according to provider'...


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More data for this
Ligand-Target Pair
Grp78


(Homo sapiens (Human))
BDBM82127
PNG
((2R,3R,4S,5R)-2-(6-Amino-8-methylaminopurin-9-yl)-...)
Show SMILES CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COCc2cccnc2)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C17H21N7O4/c1-19-17-23-11-14(18)21-8-22-15(11)24(17)16-13(26)12(25)10(28-16)7-27-6-9-3-2-4-20-5-9/h2-5,8,10,12-13,16,25-26H,6-7H2,1H3,(H,19,23)(H2,18,21,22)/t10-,12-,13-,16-/m1/s1
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n/an/an/a 2.71E+3n/a>1n/a7.425



Vernalis (R&D) Ltd.



Assay Description
SPR measurements wereperformed on BIAcore T100 instrument (BIAcore GE Healthcare), at25 C on series S NTA chips (certified) according to provider'...


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Ligand-Target Pair
Grp78


(Homo sapiens (Human))
BDBM82128
PNG
(2-[(2R,3S,4R,5R)-5-(6-Amino-8-methylaminopurin-9-y...)
Show SMILES CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COCC(N)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C13H19N7O5/c1-16-13-19-7-10(15)17-4-18-11(7)20(13)12-9(23)8(22)5(25-12)2-24-3-6(14)21/h4-5,8-9,12,22-23H,2-3H2,1H3,(H2,14,21)(H,16,19)(H2,15,17,18)/t5-,8-,9-,12-/m1/s1
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n/an/an/a 1.24E+4n/a>1n/a7.425



Vernalis (R&D) Ltd.



Assay Description
SPR measurements wereperformed on BIAcore T100 instrument (BIAcore GE Healthcare), at25 C on series S NTA chips (certified) according to provider'...


Citation and Details
More data for this
Ligand-Target Pair
Grp78


(Homo sapiens (Human))
BDBM32373
PNG
(adenosine-derived inhibitor (Grp78), 8 | adenosine...)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(NCc3ccc(Cl)c(Cl)c3)nc12
Show InChI InChI=1S/C17H18Cl2N6O4/c18-8-2-1-7(3-9(8)19)4-21-17-24-11-14(20)22-6-23-15(11)25(17)16-13(28)12(27)10(5-26)29-16/h1-3,6,10,12-13,16,26-28H,4-5H2,(H,21,24)(H2,20,22,23)/t10-,12-,13-,16-/m1/s1
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n/an/an/a 990n/a 0.5n/a7.425



Vernalis (R&D) Ltd.



Assay Description
SPR measurements wereperformed on BIAcore T100 instrument (BIAcore GE Healthcare), at25 C on series S NTA chips (certified) according to provider'...


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More data for this
Ligand-Target Pair
Grp78


(Homo sapiens (Human))
BDBM32375
PNG
(adenosine-derived inhibitor (Grp78), 9 | adenosine...)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(NCc3ccc4ncccc4c3)nc12
Show InChI InChI=1S/C20H21N7O4/c21-17-14-18(25-9-24-17)27(19-16(30)15(29)13(8-28)31-19)20(26-14)23-7-10-3-4-12-11(6-10)2-1-5-22-12/h1-6,9,13,15-16,19,28-30H,7-8H2,(H,23,26)(H2,21,24,25)/t13-,15-,16-,19-/m1/s1
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n/an/an/a 230n/a 0.200n/a7.425



Vernalis (R&D) Ltd.



Assay Description
SPR measurements wereperformed on BIAcore T100 instrument (BIAcore GE Healthcare), at25 C on series S NTA chips (certified) according to provider'...


Citation and Details
More data for this
Ligand-Target Pair
Grp78


(Homo sapiens (Human))
BDBM82129
PNG
((2R,3R,4S,5R)-2-{6-Amino-8-[(quinolin-2-ylmethyl)a...)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(NCc3ccc4ccccc4n3)nc12
Show InChI InChI=1S/C20H21N7O4/c21-17-14-18(24-9-23-17)27(19-16(30)15(29)13(8-28)31-19)20(26-14)22-7-11-6-5-10-3-1-2-4-12(10)25-11/h1-6,9,13,15-16,19,28-30H,7-8H2,(H,22,26)(H2,21,23,24)/t13-,15-,16-,19-/m1/s1
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n/an/an/a 2.41E+3n/a 0.400n/a7.425



Vernalis (R&D) Ltd.



Assay Description
SPR measurements wereperformed on BIAcore T100 instrument (BIAcore GE Healthcare), at25 C on series S NTA chips (certified) according to provider'...


Citation and Details
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Ligand-Target Pair
3D
3D Structure (crystal)
Grp78


(Homo sapiens (Human))
BDBM32376
PNG
(adenosine-derived inhibitor (Grp78), 11 | adenosin...)
Show SMILES COC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c(NCc2ccc(Cl)c(Cl)c2)nc2c(N)ncnc12
Show InChI InChI=1S/C18H20Cl2N6O4/c1-29-6-11-13(27)14(28)17(30-11)26-16-12(15(21)23-7-24-16)25-18(26)22-5-8-2-3-9(19)10(20)4-8/h2-4,7,11,13-14,17,27-28H,5-6H2,1H3,(H,22,25)(H2,21,23,24)/t11-,13-,14-,17-/m1/s1
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n/an/an/a 250n/a 0.400n/a7.425



Vernalis (R&D) Ltd.



Assay Description
SPR measurements wereperformed on BIAcore T100 instrument (BIAcore GE Healthcare), at25 C on series S NTA chips (certified) according to provider'...


Citation and Details
More data for this
Ligand-Target Pair
Grp78


(Homo sapiens (Human))
BDBM32377
PNG
(adenosine-derived inhibitor (Grp78), 12 | adenosin...)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](COCc4ccccc4)[C@@H](O)[C@H]3O)c(NCc3ccc(Cl)c(Cl)c3)nc12
Show InChI InChI=1S/C24H24Cl2N6O4/c25-15-7-6-14(8-16(15)26)9-28-24-31-18-21(27)29-12-30-22(18)32(24)23-20(34)19(33)17(36-23)11-35-10-13-4-2-1-3-5-13/h1-8,12,17,19-20,23,33-34H,9-11H2,(H,28,31)(H2,27,29,30)/t17-,19-,20-,23-/m1/s1
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n/an/an/a 770n/a 0.300n/a7.425



Vernalis (R&D) Ltd.



Assay Description
SPR measurements wereperformed on BIAcore T100 instrument (BIAcore GE Healthcare), at25 C on series S NTA chips (certified) according to provider'...


Citation and Details
More data for this
Ligand-Target Pair
Grp78


(Homo sapiens (Human))
BDBM32378
PNG
(adenosine-derived inhibitor (Grp78), 13 | adenosin...)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](COCc4ccc(cc4)C#N)[C@@H](O)[C@H]3O)c(NCc3ccc(Cl)c(Cl)c3)nc12
Show InChI InChI=1S/C25H23Cl2N7O4/c26-16-6-5-15(7-17(16)27)9-30-25-33-19-22(29)31-12-32-23(19)34(25)24-21(36)20(35)18(38-24)11-37-10-14-3-1-13(8-28)2-4-14/h1-7,12,18,20-21,24,35-36H,9-11H2,(H,30,33)(H2,29,31,32)/t18-,20-,21-,24-/m1/s1
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n/an/an/a 80n/a 0.0900n/a7.425



Vernalis (R&D) Ltd.



Assay Description
SPR measurements wereperformed on BIAcore T100 instrument (BIAcore GE Healthcare), at25 C on series S NTA chips (certified) according to provider'...


Citation and Details
More data for this
Ligand-Target Pair
Grp78


(Homo sapiens (Human))
BDBM32381
PNG
(adenosine-derived inhibitor (Grp78), 14 | adenosin...)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](COCc4ccc(cc4)C#N)[C@@H](O)[C@H]3O)c(NCc3ccc4ncccc4c3)nc12
Show InChI InChI=1S/C28H26N8O4/c29-11-16-3-5-17(6-4-16)13-39-14-21-23(37)24(38)27(40-21)36-26-22(25(30)33-15-34-26)35-28(36)32-12-18-7-8-20-19(10-18)2-1-9-31-20/h1-10,15,21,23-24,27,37-38H,12-14H2,(H,32,35)(H2,30,33,34)/t21-,23-,24-,27-/m1/s1
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n/an/an/a 60n/a 0.0400n/a7.425



Vernalis (R&D) Ltd.



Assay Description
SPR measurements wereperformed on BIAcore T100 instrument (BIAcore GE Healthcare), at25 C on series S NTA chips (certified) according to provider'...


Citation and Details
More data for this
Ligand-Target Pair
Grp78


(Homo sapiens (Human))
BDBM82124
PNG
(adenosine-derived inhibitor (Grp78), 1)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-1/t4-,6-,7-,10-/m1/s1
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n/an/an/a 2.17E+3n/a 0.00500n/a7.425



Vernalis (R&D) Ltd.



Assay Description
SPR measurements wereperformed on BIAcore T100 instrument (BIAcore GE Healthcare), at25 C on series S NTA chips (certified) according to provider'...


Citation and Details
More data for this
Ligand-Target Pair
Grp78


(Homo sapiens (Human))
BDBM32370
PNG
(adenosine-derived inhibitor (Grp78), 2 | adenosine...)
Show SMILES Nc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H14N6O4/c11-7-4-8(14-2-13-7)16(10(12)15-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,15)(H2,11,13,14)/t3-,5-,6-,9-/m1/s1
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n/an/an/a 6.80E+3n/a>1n/a7.425



Vernalis (R&D) Ltd.



Assay Description
SPR measurements wereperformed on BIAcore T100 instrument (BIAcore GE Healthcare), at25 C on series S NTA chips (certified) according to provider'...


Citation and Details
More data for this
Ligand-Target Pair