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PubMed code 27959508

Compile data set for download or QSAR
Found 56 hits of Enzyme Inhibition Constant Data   
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
Glucose regulated protein 94kDa (Grp94)


(Homo sapiens (Human))
BDBM210950
PNG
(2-(((1r,4r)-4-hydroxycyclohexyl)amino)-4-(2-phenet...)
Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1CCc1ccccc1
Show InChI InChI=1S/C25H29N3O2/c26-25(30)23-15-12-21(17-24(23)27-19-9-13-22(29)14-10-19)28-16-4-7-20(28)11-8-18-5-2-1-3-6-18/h1-7,12,15-17,19,22,27,29H,8-11,13-14H2,(H2,26,30)
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n/an/an/a>2.50E+4n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM210962
PNG
(2-(((1r,4r)-4-hydroxycyclohexyl)amino)-4-(2-(2-met...)
Show SMILES COc1ccccc1Cc1cccn1-c1ccc(C(N)=O)c(NC2CCC(O)CC2)c1
Show InChI InChI=1S/C25H29N3O3/c1-31-24-7-3-2-5-17(24)15-19-6-4-14-28(19)20-10-13-22(25(26)30)23(16-20)27-18-8-11-21(29)12-9-18/h2-7,10,13-14,16,18,21,27,29H,8-9,11-12,15H2,1H3,(H2,26,30)
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n/an/an/a>1.00E+5n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Glucose regulated protein 94kDa (Grp94)


(Homo sapiens (Human))
BDBM210957
PNG
(4-(2-(2-bromobenzyl)-1H-pyrrol-1-yl)-2-(((1r,4r)-4...)
Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1Cc1ccccc1Br
Show InChI InChI=1S/C24H26BrN3O2/c25-22-6-2-1-4-16(22)14-18-5-3-13-28(18)19-9-12-21(24(26)30)23(15-19)27-17-7-10-20(29)11-8-17/h1-6,9,12-13,15,17,20,27,29H,7-8,10-11,14H2,(H2,26,30)
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n/an/an/a 1.29E+4n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Glucose regulated protein 94kDa (Grp94)


(Homo sapiens (Human))
BDBM210960
PNG
(4-(2-(3-hydroxybenzyl)-1H-pyrrol-1-yl)-2-(((1r,4r)...)
Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1Cc1cccc(O)c1
Show InChI InChI=1S/C24H27N3O3/c25-24(30)22-11-8-19(15-23(22)26-17-6-9-20(28)10-7-17)27-12-2-4-18(27)13-16-3-1-5-21(29)14-16/h1-5,8,11-12,14-15,17,20,26,28-29H,6-7,9-10,13H2,(H2,25,30)
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n/an/an/a>2.50E+4n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Glucose regulated protein 94kDa (Grp94)


(Homo sapiens (Human))
BDBM210962
PNG
(2-(((1r,4r)-4-hydroxycyclohexyl)amino)-4-(2-(2-met...)
Show SMILES COc1ccccc1Cc1cccn1-c1ccc(C(N)=O)c(NC2CCC(O)CC2)c1
Show InChI InChI=1S/C25H29N3O3/c1-31-24-7-3-2-5-17(24)15-19-6-4-14-28(19)20-10-13-22(25(26)30)23(16-20)27-18-8-11-21(29)12-9-18/h2-7,10,13-14,16,18,21,27,29H,8-9,11-12,15H2,1H3,(H2,26,30)
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n/an/an/a 1.15E+3n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Glucose regulated protein 94kDa (Grp94)


(Homo sapiens (Human))
BDBM210965
PNG
(2-(((1r,4r)-4-hydroxycyclohexyl)amino)-4-(2-(pyrid...)
Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1Cc1cccnc1
Show InChI InChI=1S/C23H26N4O2/c24-23(29)21-10-7-19(14-22(21)26-17-5-8-20(28)9-6-17)27-12-2-4-18(27)13-16-3-1-11-25-15-16/h1-4,7,10-12,14-15,17,20,26,28H,5-6,8-9,13H2,(H2,24,29)
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n/an/an/a 5.50E+3n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM210954
PNG
(4-(2-(2-fluorobenzyl)-1H-pyrrol-1-yl)-2-(((1r,4r)-...)
Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1Cc1ccccc1F
Show InChI InChI=1S/C24H26FN3O2/c25-22-6-2-1-4-16(22)14-18-5-3-13-28(18)19-9-12-21(24(26)30)23(15-19)27-17-7-10-20(29)11-8-17/h1-6,9,12-13,15,17,20,27,29H,7-8,10-11,14H2,(H2,26,30)
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n/an/an/a>1.00E+5n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Glucose regulated protein 94kDa (Grp94)


(Homo sapiens (Human))
BDBM210946
PNG
(2-(((1r,4r)-4-hydroxycyclohexyl)amino)-4-(2-(pyrid...)
Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1-c1ccccn1
Show InChI InChI=1S/C22H24N4O2/c23-22(28)18-11-8-16(14-20(18)25-15-6-9-17(27)10-7-15)26-13-3-5-21(26)19-4-1-2-12-24-19/h1-5,8,11-15,17,25,27H,6-7,9-10H2,(H2,23,28)
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n/an/an/a 1.40E+4n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM210939
PNG
(2-(((1r,4r)-4-hydroxycyclohexyl)amino)-4-(2-phenyl...)
Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1-c1ccccc1
Show InChI InChI=1S/C23H25N3O2/c24-23(28)20-13-10-18(15-21(20)25-17-8-11-19(27)12-9-17)26-14-4-7-22(26)16-5-2-1-3-6-16/h1-7,10,13-15,17,19,25,27H,8-9,11-12H2,(H2,24,28)
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n/an/an/a>1.00E+5n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM210940
PNG
(2-(((1r,4r)-4-hydroxycyclohexyl)amino)-4-(2-(o-tol...)
Show SMILES Cc1ccccc1-c1cccn1-c1ccc(C(N)=O)c(NC2CCC(O)CC2)c1
Show InChI InChI=1S/C24H27N3O2/c1-16-5-2-3-6-20(16)23-7-4-14-27(23)18-10-13-21(24(25)29)22(15-18)26-17-8-11-19(28)12-9-17/h2-7,10,13-15,17,19,26,28H,8-9,11-12H2,1H3,(H2,25,29)
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n/an/an/a>1.00E+5n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM210945
PNG
(4-(2-(4-chlorophenyl)-1H-pyrrol-1-yl)-2-(((1r,4r)-...)
Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1-c1ccc(Cl)cc1
Show InChI InChI=1S/C23H24ClN3O2/c24-16-5-3-15(4-6-16)22-2-1-13-27(22)18-9-12-20(23(25)29)21(14-18)26-17-7-10-19(28)11-8-17/h1-6,9,12-14,17,19,26,28H,7-8,10-11H2,(H2,25,29)
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n/an/an/a>1.00E+5n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Glucose regulated protein 94kDa (Grp94)


(Homo sapiens (Human))
BDBM210949
PNG
(4-(2-benzyl-1H-pyrrol-1-yl)-2-(((1r,4r)-4-hydroxyc...)
Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1Cc1ccccc1
Show InChI InChI=1S/C24H27N3O2/c25-24(29)22-13-10-20(16-23(22)26-18-8-11-21(28)12-9-18)27-14-4-7-19(27)15-17-5-2-1-3-6-17/h1-7,10,13-14,16,18,21,26,28H,8-9,11-12,15H2,(H2,25,29)
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n/an/an/a 1.13E+3n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM210950
PNG
(2-(((1r,4r)-4-hydroxycyclohexyl)amino)-4-(2-phenet...)
Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1CCc1ccccc1
Show InChI InChI=1S/C25H29N3O2/c26-25(30)23-15-12-21(17-24(23)27-19-9-13-22(29)14-10-19)28-16-4-7-20(28)11-8-18-5-2-1-3-6-18/h1-7,12,15-17,19,22,27,29H,8-11,13-14H2,(H2,26,30)
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n/an/an/a>1.00E+5n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM210961
PNG
(4-(2-(4-hydroxybenzyl)-1H-pyrrol-1-yl)-2-(((1r,4r)...)
Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1Cc1ccc(O)cc1
Show InChI InChI=1S/C24H27N3O3/c25-24(30)22-12-7-19(15-23(22)26-17-5-10-21(29)11-6-17)27-13-1-2-18(27)14-16-3-8-20(28)9-4-16/h1-4,7-9,12-13,15,17,21,26,28-29H,5-6,10-11,14H2,(H2,25,30)
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n/an/an/a>1.00E+5n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Glucose regulated protein 94kDa (Grp94)


(Homo sapiens (Human))
BDBM210940
PNG
(2-(((1r,4r)-4-hydroxycyclohexyl)amino)-4-(2-(o-tol...)
Show SMILES Cc1ccccc1-c1cccn1-c1ccc(C(N)=O)c(NC2CCC(O)CC2)c1
Show InChI InChI=1S/C24H27N3O2/c1-16-5-2-3-6-20(16)23-7-4-14-27(23)18-10-13-21(24(25)29)22(15-18)26-17-8-11-19(28)12-9-17/h2-7,10,13-15,17,19,26,28H,8-9,11-12H2,1H3,(H2,25,29)
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n/an/an/a 9.90E+3n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM210957
PNG
(4-(2-(2-bromobenzyl)-1H-pyrrol-1-yl)-2-(((1r,4r)-4...)
Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1Cc1ccccc1Br
Show InChI InChI=1S/C24H26BrN3O2/c25-22-6-2-1-4-16(22)14-18-5-3-13-28(18)19-9-12-21(24(26)30)23(15-19)27-17-7-10-20(29)11-8-17/h1-6,9,12-13,15,17,20,27,29H,7-8,10-11,14H2,(H2,26,30)
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n/an/an/a>1.00E+5n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM210959
PNG
(4-(2-(2-hydroxybenzyl)-1H-pyrrol-1-yl)-2-(((1r,4r)...)
Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1Cc1ccccc1O
Show InChI InChI=1S/C24H27N3O3/c25-24(30)21-12-9-19(15-22(21)26-17-7-10-20(28)11-8-17)27-13-3-5-18(27)14-16-4-1-2-6-23(16)29/h1-6,9,12-13,15,17,20,26,28-29H,7-8,10-11,14H2,(H2,25,30)
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n/an/an/a>1.00E+5n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM210963
PNG
(4-(2-(2,6-difluorobenzyl)-1H-pyrrol-1-yl)-2-(((1r,...)
Show SMILES NC(=O)c1ccc(cc1N[C@H]1CC[C@H](O)CC1)-n1cccc1Cc1c(F)cccc1F
Show InChI InChI=1S/C24H25F2N3O2/c25-21-4-1-5-22(26)20(21)13-16-3-2-12-29(16)17-8-11-19(24(27)31)23(14-17)28-15-6-9-18(30)10-7-15/h1-5,8,11-12,14-15,18,28,30H,6-7,9-10,13H2,(H2,27,31)/t15-,18-
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n/an/an/a>1.00E+5n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM210944
PNG
(4-(2-(3-chlorophenyl)-1H-pyrrol-1-yl)-2-(((1r,4r)-...)
Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1-c1cccc(Cl)c1
Show InChI InChI=1S/C23H24ClN3O2/c24-16-4-1-3-15(13-16)22-5-2-12-27(22)18-8-11-20(23(25)29)21(14-18)26-17-6-9-19(28)10-7-17/h1-5,8,11-14,17,19,26,28H,6-7,9-10H2,(H2,25,29)
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n/an/an/a>1.00E+5n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Glucose regulated protein 94kDa (Grp94)


(Homo sapiens (Human))
BDBM210958
PNG
(2-(((1r,4r)-4-hydroxycyclohexyl)amino)-4-(2-(2-met...)
Show SMILES Cc1ccccc1Cc1cccn1-c1ccc(C(N)=O)c(NC2CCC(O)CC2)c1
Show InChI InChI=1S/C25H29N3O2/c1-17-5-2-3-6-18(17)15-20-7-4-14-28(20)21-10-13-23(25(26)30)24(16-21)27-19-8-11-22(29)12-9-19/h2-7,10,13-14,16,19,22,27,29H,8-9,11-12,15H2,1H3,(H2,26,30)
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n/an/an/a 4.20E+3n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Glucose regulated protein 94kDa (Grp94)


(Homo sapiens (Human))
BDBM210959
PNG
(4-(2-(2-hydroxybenzyl)-1H-pyrrol-1-yl)-2-(((1r,4r)...)
Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1Cc1ccccc1O
Show InChI InChI=1S/C24H27N3O3/c25-24(30)21-12-9-19(15-22(21)26-17-7-10-20(28)11-8-17)27-13-3-5-18(27)14-16-4-1-2-6-23(16)29/h1-6,9,12-13,15,17,20,26,28-29H,7-8,10-11,14H2,(H2,25,30)
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n/an/an/a 440n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Glucose regulated protein 94kDa (Grp94)


(Homo sapiens (Human))
BDBM210942
PNG
(2-(((1r,4r)-4-hydroxycyclohexyl)amino)-4-(2-(p-tol...)
Show SMILES Cc1ccc(cc1)-c1cccn1-c1ccc(C(N)=O)c(NC2CCC(O)CC2)c1
Show InChI InChI=1S/C24H27N3O2/c1-16-4-6-17(7-5-16)23-3-2-14-27(23)19-10-13-21(24(25)29)22(15-19)26-18-8-11-20(28)12-9-18/h2-7,10,13-15,18,20,26,28H,8-9,11-12H2,1H3,(H2,25,29)
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n/an/an/a 8.35E+3n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Glucose regulated protein 94kDa (Grp94)


(Homo sapiens (Human))
BDBM210944
PNG
(4-(2-(3-chlorophenyl)-1H-pyrrol-1-yl)-2-(((1r,4r)-...)
Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1-c1cccc(Cl)c1
Show InChI InChI=1S/C23H24ClN3O2/c24-16-4-1-3-15(13-16)22-5-2-12-27(22)18-8-11-20(23(25)29)21(14-18)26-17-6-9-19(28)10-7-17/h1-5,8,11-14,17,19,26,28H,6-7,9-10H2,(H2,25,29)
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n/an/an/a 1.58E+4n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Glucose regulated protein 94kDa (Grp94)


(Homo sapiens (Human))
BDBM210945
PNG
(4-(2-(4-chlorophenyl)-1H-pyrrol-1-yl)-2-(((1r,4r)-...)
Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1-c1ccc(Cl)cc1
Show InChI InChI=1S/C23H24ClN3O2/c24-16-5-3-15(4-6-16)22-2-1-13-27(22)18-9-12-20(23(25)29)21(14-18)26-17-7-10-19(28)11-8-17/h1-6,9,12-14,17,19,26,28H,7-8,10-11H2,(H2,25,29)
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n/an/an/a 1.06E+4n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM210947
PNG
(2-(((1r,4r)-4-hydroxycyclohexyl)amino)-4-(2-(pyrid...)
Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1-c1cccnc1
Show InChI InChI=1S/C22H24N4O2/c23-22(28)19-10-7-17(13-20(19)25-16-5-8-18(27)9-6-16)26-12-2-4-21(26)15-3-1-11-24-14-15/h1-4,7,10-14,16,18,25,27H,5-6,8-9H2,(H2,23,28)
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n/an/an/a>1.00E+5n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Glucose regulated protein 94kDa (Grp94)


(Homo sapiens (Human))
BDBM210951
PNG
(4-(2-(2-chlorobenzyl)-1H-pyrrol-1-yl)-2-(((1r,4r)-...)
Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1Cc1ccccc1Cl
Show InChI InChI=1S/C24H26ClN3O2/c25-22-6-2-1-4-16(22)14-18-5-3-13-28(18)19-9-12-21(24(26)30)23(15-19)27-17-7-10-20(29)11-8-17/h1-6,9,12-13,15,17,20,27,29H,7-8,10-11,14H2,(H2,26,30)
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n/an/an/a 830n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Glucose regulated protein 94kDa (Grp94)


(Homo sapiens (Human))
BDBM210964
PNG
(2-(((1r,4r)-4-hydroxycyclohexyl)amino)-4-(2-(pyrid...)
Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1Cc1ccccn1
Show InChI InChI=1S/C23H26N4O2/c24-23(29)21-11-8-19(15-22(21)26-16-6-9-20(28)10-7-16)27-13-3-5-18(27)14-17-4-1-2-12-25-17/h1-5,8,11-13,15-16,20,26,28H,6-7,9-10,14H2,(H2,24,29)
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n/an/an/a 1.40E+4n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM210952
PNG
(4-(2-(3-chlorobenzyl)-1H-pyrrol-1-yl)-2-(((1r,4r)-...)
Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1Cc1cccc(Cl)c1
Show InChI InChI=1S/C24H26ClN3O2/c25-17-4-1-3-16(13-17)14-19-5-2-12-28(19)20-8-11-22(24(26)30)23(15-20)27-18-6-9-21(29)10-7-18/h1-5,8,11-13,15,18,21,27,29H,6-7,9-10,14H2,(H2,26,30)
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n/an/an/a>1.00E+5n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM210965
PNG
(2-(((1r,4r)-4-hydroxycyclohexyl)amino)-4-(2-(pyrid...)
Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1Cc1cccnc1
Show InChI InChI=1S/C23H26N4O2/c24-23(29)21-10-7-19(14-22(21)26-17-5-8-20(28)9-6-17)27-12-2-4-18(27)13-16-3-1-11-25-15-16/h1-4,7,10-12,14-15,17,20,26,28H,5-6,8-9,13H2,(H2,24,29)
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n/an/an/a>1.00E+5n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM210966
PNG
(2-(((1r,4r)-4-hydroxycyclohexyl)amino)-4-(2-(pyrid...)
Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1Cc1ccncc1
Show InChI InChI=1S/C23H26N4O2/c24-23(29)21-8-5-19(15-22(21)26-17-3-6-20(28)7-4-17)27-13-1-2-18(27)14-16-9-11-25-12-10-16/h1-2,5,8-13,15,17,20,26,28H,3-4,6-7,14H2,(H2,24,29)
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n/an/an/a>1.00E+5n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Glucose regulated protein 94kDa (Grp94)


(Homo sapiens (Human))
BDBM210939
PNG
(2-(((1r,4r)-4-hydroxycyclohexyl)amino)-4-(2-phenyl...)
Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1-c1ccccc1
Show InChI InChI=1S/C23H25N3O2/c24-23(28)20-13-10-18(15-21(20)25-17-8-11-19(27)12-9-17)26-14-4-7-22(26)16-5-2-1-3-6-16/h1-7,10,13-15,17,19,25,27H,8-9,11-12H2,(H2,24,28)
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n/an/an/a 9.05E+3n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Glucose regulated protein 94kDa (Grp94)


(Homo sapiens (Human))
BDBM210947
PNG
(2-(((1r,4r)-4-hydroxycyclohexyl)amino)-4-(2-(pyrid...)
Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1-c1cccnc1
Show InChI InChI=1S/C22H24N4O2/c23-22(28)19-10-7-17(13-20(19)25-16-5-8-18(27)9-6-16)26-12-2-4-21(26)15-3-1-11-24-14-15/h1-4,7,10-14,16,18,25,27H,5-6,8-9H2,(H2,23,28)
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n/an/an/a 5.50E+3n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM210943
PNG
(4-(2-(2-chlorophenyl)-1H-pyrrol-1-yl)-2-(((1r,4r)-...)
Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1-c1ccccc1Cl
Show InChI InChI=1S/C23H24ClN3O2/c24-20-5-2-1-4-18(20)22-6-3-13-27(22)16-9-12-19(23(25)29)21(14-16)26-15-7-10-17(28)11-8-15/h1-6,9,12-15,17,26,28H,7-8,10-11H2,(H2,25,29)
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n/an/an/a>1.00E+5n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM210946
PNG
(2-(((1r,4r)-4-hydroxycyclohexyl)amino)-4-(2-(pyrid...)
Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1-c1ccccn1
Show InChI InChI=1S/C22H24N4O2/c23-22(28)18-11-8-16(14-20(18)25-15-6-9-17(27)10-7-15)26-13-3-5-21(26)19-4-1-2-12-24-19/h1-5,8,11-15,17,25,27H,6-7,9-10H2,(H2,23,28)
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n/an/an/a>1.00E+5n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Glucose regulated protein 94kDa (Grp94)


(Homo sapiens (Human))
BDBM210961
PNG
(4-(2-(4-hydroxybenzyl)-1H-pyrrol-1-yl)-2-(((1r,4r)...)
Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1Cc1ccc(O)cc1
Show InChI InChI=1S/C24H27N3O3/c25-24(30)22-12-7-19(15-23(22)26-17-5-10-21(29)11-6-17)27-13-1-2-18(27)14-16-3-8-20(28)9-4-16/h1-4,7-9,12-13,15,17,21,26,28-29H,5-6,10-11,14H2,(H2,25,30)
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n/an/an/a 2.06E+4n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Glucose regulated protein 94kDa (Grp94)


(Homo sapiens (Human))
BDBM210966
PNG
(2-(((1r,4r)-4-hydroxycyclohexyl)amino)-4-(2-(pyrid...)
Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1Cc1ccncc1
Show InChI InChI=1S/C23H26N4O2/c24-23(29)21-8-5-19(15-22(21)26-17-3-6-20(28)7-4-17)27-13-1-2-18(27)14-16-9-11-25-12-10-16/h1-2,5,8-13,15,17,20,26,28H,3-4,6-7,14H2,(H2,24,29)
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n/an/an/a 1.32E+4n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM210956
PNG
(4-(2-(4-fluorobenzyl)-1H-pyrrol-1-yl)-2-(((1r,4r)-...)
Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1Cc1ccc(F)cc1
Show InChI InChI=1S/C24H26FN3O2/c25-17-5-3-16(4-6-17)14-19-2-1-13-28(19)20-9-12-22(24(26)30)23(15-20)27-18-7-10-21(29)11-8-18/h1-6,9,12-13,15,18,21,27,29H,7-8,10-11,14H2,(H2,26,30)
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n/an/an/a>1.00E+5n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM210960
PNG
(4-(2-(3-hydroxybenzyl)-1H-pyrrol-1-yl)-2-(((1r,4r)...)
Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1Cc1cccc(O)c1
Show InChI InChI=1S/C24H27N3O3/c25-24(30)22-11-8-19(15-23(22)26-17-6-9-20(28)10-7-17)27-12-2-4-18(27)13-16-3-1-5-21(29)14-16/h1-5,8,11-12,14-15,17,20,26,28-29H,6-7,9-10,13H2,(H2,25,30)
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n/an/an/a>1.00E+5n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM210964
PNG
(2-(((1r,4r)-4-hydroxycyclohexyl)amino)-4-(2-(pyrid...)
Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1Cc1ccccn1
Show InChI InChI=1S/C23H26N4O2/c24-23(29)21-11-8-19(15-22(21)26-16-6-9-20(28)10-7-16)27-13-3-5-18(27)14-17-4-1-2-12-25-17/h1-5,8,11-13,15-16,20,26,28H,6-7,9-10,14H2,(H2,24,29)
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n/an/an/a>1.00E+5n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Glucose regulated protein 94kDa (Grp94)


(Homo sapiens (Human))
BDBM210941
PNG
(2-(((1r,4r)-4-hydroxycyclohexyl)amino)-4-(2-(m-tol...)
Show SMILES Cc1cccc(c1)-c1cccn1-c1ccc(C(N)=O)c(NC2CCC(O)CC2)c1
Show InChI InChI=1S/C24H27N3O2/c1-16-4-2-5-17(14-16)23-6-3-13-27(23)19-9-12-21(24(25)29)22(15-19)26-18-7-10-20(28)11-8-18/h2-6,9,12-15,18,20,26,28H,7-8,10-11H2,1H3,(H2,25,29)
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n/an/an/a 9.43E+3n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM210948
PNG
(2-(((1r,4r)-4-hydroxycyclohexyl)amino)-4-(2-(pyrid...)
Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1-c1ccncc1
Show InChI InChI=1S/C22H24N4O2/c23-22(28)19-8-5-17(14-20(19)25-16-3-6-18(27)7-4-16)26-13-1-2-21(26)15-9-11-24-12-10-15/h1-2,5,8-14,16,18,25,27H,3-4,6-7H2,(H2,23,28)
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n/an/an/a>1.00E+5n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Glucose regulated protein 94kDa (Grp94)


(Homo sapiens (Human))
BDBM210955
PNG
(4-(2-(3-fluorobenzyl)-1H-pyrrol-1-yl)-2-(((1r,4r)-...)
Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1Cc1cccc(F)c1
Show InChI InChI=1S/C24H26FN3O2/c25-17-4-1-3-16(13-17)14-19-5-2-12-28(19)20-8-11-22(24(26)30)23(15-20)27-18-6-9-21(29)10-7-18/h1-5,8,11-13,15,18,21,27,29H,6-7,9-10,14H2,(H2,26,30)
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n/an/an/a 4.53E+3n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Glucose regulated protein 94kDa (Grp94)


(Homo sapiens (Human))
BDBM210956
PNG
(4-(2-(4-fluorobenzyl)-1H-pyrrol-1-yl)-2-(((1r,4r)-...)
Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1Cc1ccc(F)cc1
Show InChI InChI=1S/C24H26FN3O2/c25-17-5-3-16(4-6-17)14-19-2-1-13-28(19)20-9-12-22(24(26)30)23(15-20)27-18-7-10-21(29)11-8-18/h1-6,9,12-13,15,18,21,27,29H,7-8,10-11,14H2,(H2,26,30)
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n/an/an/a 8.35E+3n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Glucose regulated protein 94kDa (Grp94)


(Homo sapiens (Human))
BDBM210963
PNG
(4-(2-(2,6-difluorobenzyl)-1H-pyrrol-1-yl)-2-(((1r,...)
Show SMILES NC(=O)c1ccc(cc1N[C@H]1CC[C@H](O)CC1)-n1cccc1Cc1c(F)cccc1F
Show InChI InChI=1S/C24H25F2N3O2/c25-21-4-1-5-22(26)20(21)13-16-3-2-12-29(16)17-8-11-19(24(27)31)23(14-17)28-15-6-9-18(30)10-7-15/h1-5,8,11-12,14-15,18,28,30H,6-7,9-10,13H2,(H2,27,31)/t15-,18-
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n/an/an/a>2.50E+4n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM210951
PNG
(4-(2-(2-chlorobenzyl)-1H-pyrrol-1-yl)-2-(((1r,4r)-...)
Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1Cc1ccccc1Cl
Show InChI InChI=1S/C24H26ClN3O2/c25-22-6-2-1-4-16(22)14-18-5-3-13-28(18)19-9-12-21(24(26)30)23(15-19)27-17-7-10-20(29)11-8-17/h1-6,9,12-13,15,17,20,27,29H,7-8,10-11,14H2,(H2,26,30)
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n/an/an/a>1.00E+5n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM210953
PNG
(4-(2-(4-chlorobenzyl)-1H-pyrrol-1-yl)-2-(((1r,4r)-...)
Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1Cc1ccc(Cl)cc1
Show InChI InChI=1S/C24H26ClN3O2/c25-17-5-3-16(4-6-17)14-19-2-1-13-28(19)20-9-12-22(24(26)30)23(15-20)27-18-7-10-21(29)11-8-18/h1-6,9,12-13,15,18,21,27,29H,7-8,10-11,14H2,(H2,26,30)
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n/an/an/a>1.00E+5n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Glucose regulated protein 94kDa (Grp94)


(Homo sapiens (Human))
BDBM210943
PNG
(4-(2-(2-chlorophenyl)-1H-pyrrol-1-yl)-2-(((1r,4r)-...)
Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1-c1ccccc1Cl
Show InChI InChI=1S/C23H24ClN3O2/c24-20-5-2-1-4-18(20)22-6-3-13-27(22)16-9-12-19(23(25)29)21(14-16)26-15-7-10-17(28)11-8-15/h1-6,9,12-15,17,26,28H,7-8,10-11H2,(H2,25,29)
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n/an/an/a 2.94E+3n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Glucose regulated protein 94kDa (Grp94)


(Homo sapiens (Human))
BDBM210948
PNG
(2-(((1r,4r)-4-hydroxycyclohexyl)amino)-4-(2-(pyrid...)
Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1-c1ccncc1
Show InChI InChI=1S/C22H24N4O2/c23-22(28)19-8-5-17(14-20(19)25-16-3-6-18(27)7-4-16)26-13-1-2-21(26)15-9-11-24-12-10-15/h1-2,5,8-14,16,18,25,27H,3-4,6-7H2,(H2,23,28)
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n/an/an/a 1.32E+4n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM210941
PNG
(2-(((1r,4r)-4-hydroxycyclohexyl)amino)-4-(2-(m-tol...)
Show SMILES Cc1cccc(c1)-c1cccn1-c1ccc(C(N)=O)c(NC2CCC(O)CC2)c1
Show InChI InChI=1S/C24H27N3O2/c1-16-4-2-5-17(14-16)23-6-3-13-27(23)19-9-12-21(24(25)29)22(15-19)26-18-7-10-20(28)11-8-18/h2-6,9,12-15,18,20,26,28H,7-8,10-11H2,1H3,(H2,25,29)
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n/an/an/a>1.00E+5n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM210942
PNG
(2-(((1r,4r)-4-hydroxycyclohexyl)amino)-4-(2-(p-tol...)
Show SMILES Cc1ccc(cc1)-c1cccn1-c1ccc(C(N)=O)c(NC2CCC(O)CC2)c1
Show InChI InChI=1S/C24H27N3O2/c1-16-4-6-17(7-5-16)23-3-2-14-27(23)19-10-13-21(24(25)29)22(15-19)26-18-8-11-20(28)12-9-18/h2-7,10,13-15,18,20,26,28H,8-9,11-12H2,1H3,(H2,25,29)
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n/an/an/a>1.00E+5n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM210949
PNG
(4-(2-benzyl-1H-pyrrol-1-yl)-2-(((1r,4r)-4-hydroxyc...)
Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1Cc1ccccc1
Show InChI InChI=1S/C24H27N3O2/c25-24(29)22-13-10-20(16-23(22)26-18-8-11-21(28)12-9-18)27-14-4-7-19(27)15-17-5-2-1-3-6-17/h1-7,10,13-14,16,18,21,26,28H,8-9,11-12,15H2,(H2,25,29)
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n/an/an/a>1.00E+5n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Glucose regulated protein 94kDa (Grp94)


(Homo sapiens (Human))
BDBM210952
PNG
(4-(2-(3-chlorobenzyl)-1H-pyrrol-1-yl)-2-(((1r,4r)-...)
Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1Cc1cccc(Cl)c1
Show InChI InChI=1S/C24H26ClN3O2/c25-17-4-1-3-16(13-17)14-19-5-2-12-28(19)20-8-11-22(24(26)30)23(15-20)27-18-6-9-21(29)10-7-18/h1-5,8,11-13,15,18,21,27,29H,6-7,9-10,14H2,(H2,26,30)
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n/an/an/a 2.45E+3n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Glucose regulated protein 94kDa (Grp94)


(Homo sapiens (Human))
BDBM210954
PNG
(4-(2-(2-fluorobenzyl)-1H-pyrrol-1-yl)-2-(((1r,4r)-...)
Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1Cc1ccccc1F
Show InChI InChI=1S/C24H26FN3O2/c25-22-6-2-1-4-16(22)14-18-5-3-13-28(18)19-9-12-21(24(26)30)23(15-19)27-17-7-10-20(29)11-8-17/h1-6,9,12-13,15,17,20,27,29H,7-8,10-11,14H2,(H2,26,30)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 720n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM210955
PNG
(4-(2-(3-fluorobenzyl)-1H-pyrrol-1-yl)-2-(((1r,4r)-...)
Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1Cc1cccc(F)c1
Show InChI InChI=1S/C24H26FN3O2/c25-17-4-1-3-16(13-17)14-19-5-2-12-28(19)20-8-11-22(24(26)30)23(15-20)27-18-6-9-21(29)10-7-18/h1-5,8,11-13,15,18,21,27,29H,6-7,9-10,14H2,(H2,26,30)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a>1.00E+5n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM210958
PNG
(2-(((1r,4r)-4-hydroxycyclohexyl)amino)-4-(2-(2-met...)
Show SMILES Cc1ccccc1Cc1cccn1-c1ccc(C(N)=O)c(NC2CCC(O)CC2)c1
Show InChI InChI=1S/C25H29N3O2/c1-17-5-2-3-6-18(17)15-20-7-4-14-28(20)21-10-13-23(25(26)30)24(16-21)27-19-8-11-22(29)12-9-19/h2-7,10,13-14,16,19,22,27,29H,8-9,11-12,15H2,1H3,(H2,26,30)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a>1.00E+5n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
Glucose regulated protein 94kDa (Grp94)


(Homo sapiens (Human))
BDBM210953
PNG
(4-(2-(4-chlorobenzyl)-1H-pyrrol-1-yl)-2-(((1r,4r)-...)
Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1Cc1ccc(Cl)cc1
Show InChI InChI=1S/C24H26ClN3O2/c25-17-5-3-16(4-6-17)14-19-2-1-13-28(19)20-9-12-22(24(26)30)23(15-20)27-18-7-10-21(29)11-8-18/h1-6,9,12-13,15,18,21,27,29H,7-8,10-11,14H2,(H2,26,30)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a>2.50E+4n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%