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PubChem AID 504313

Compile Data Set for Download or QSAR

Found 940 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
XBP1


(Homo sapiens)
BDBM48241
PNG
((E)-[1-[4-(2,4-dichlorobenzyl)oxyphenyl]-2,5-dimet...)
Show SMILES Cc1cc(C=Nn2cnnc2)c(C)n1-c1ccc(OCc2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C22H19Cl2N5O/c1-15-9-18(11-27-28-13-25-26-14-28)16(2)29(15)20-5-7-21(8-6-20)30-12-17-3-4-19(23)10-22(17)24/h3-11,13-14H,12H2,1-2H3
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Emory University Molecular Libraries Screening Center

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Assay Description
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PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM67843
PNG
((6Z)-4-ethyl-3-hydroxy-6-[4-(4-isopropylphenoxy)-5...)
Show SMILES CCc1cc(-c2n[nH]c(C)c2Oc2ccc(cc2)C(C)C)c(O)cc1O
Show InChI InChI=1S/C21H24N2O3/c1-5-14-10-17(19(25)11-18(14)24)20-21(13(4)22-23-20)26-16-8-6-15(7-9-16)12(2)3/h6-12,24-25H,5H2,1-4H3,(H,22,23)
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Emory University Molecular Libraries Screening Center

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Assay Description
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PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM65152
PNG
(2-N-benzyl-4-N-(4-chlorophenyl)-6-methylpyrimidine...)
Show SMILES Cc1cc(Nc2ccc(Cl)cc2)nc(NCc2ccccc2)n1
Show InChI InChI=1S/C18H17ClN4/c1-13-11-17(22-16-9-7-15(19)8-10-16)23-18(21-13)20-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H2,20,21,22,23)
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PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM67998
PNG
((E)-2-cyano-N-(2,3-dimethylphenyl)-3-[1-[2-(2-fura...)
Show SMILES Cc1cccc(NC(=O)C(=C\c2cn(CC(=O)NCc3ccco3)c3ccccc23)\C#N)c1C
Show InChI InChI=1S/C27H24N4O3/c1-18-7-5-10-24(19(18)2)30-27(33)20(14-28)13-21-16-31(25-11-4-3-9-23(21)25)17-26(32)29-15-22-8-6-12-34-22/h3-13,16H,15,17H2,1-2H3,(H,29,32)(H,30,33)/b20-13+
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PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM52441
PNG
(2-[(2,4,6-Trioxo-1-m-tolyl-tetrahydro-pyrimidin-5-...)
Show SMILES CCOC(=O)c1c2CCCCc2sc1N=Cc1c(O)n(-c2cccc(C)c2)c(=O)[nH]c1=O
Show InChI InChI=1S/C23H23N3O5S/c1-3-31-22(29)18-15-9-4-5-10-17(15)32-20(18)24-12-16-19(27)25-23(30)26(21(16)28)14-8-6-7-13(2)11-14/h6-8,11-12,28H,3-5,9-10H2,1-2H3,(H,25,27,30)
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PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM68017
PNG
(2-(4-methylanilino)-N-[(3-phenoxyphenyl)methyliden...)
Show SMILES Cc1ccc(NCC(=O)NN=Cc2cccc(Oc3ccccc3)c2)cc1
Show InChI InChI=1S/C22H21N3O2/c1-17-10-12-19(13-11-17)23-16-22(26)25-24-15-18-6-5-9-21(14-18)27-20-7-3-2-4-8-20/h2-15,23H,16H2,1H3,(H,25,26)
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Assay Description
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PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM55106
PNG
(1-[5-chloranyl-2-(trifluoromethyl)-1,3-benzodioxol...)
Show SMILES Cc1cc(NC(=O)NC2(Oc3ccc(Cl)cc3O2)C(F)(F)F)no1
Show InChI InChI=1S/C13H9ClF3N3O4/c1-6-4-10(20-24-6)18-11(21)19-13(12(15,16)17)22-8-3-2-7(14)5-9(8)23-13/h2-5H,1H3,(H2,18,19,20,21)
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PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM57265
PNG
(2-(2-chloroanilino)-3,3,3-trifluoro-2-(4-hydroxy-3...)
Show SMILES COC(=O)C(Nc1ccccc1Cl)(c1cc(C)c(O)c(C)c1)C(F)(F)F
Show InChI InChI=1S/C18H17ClF3NO3/c1-10-8-12(9-11(2)15(10)24)17(16(25)26-3,18(20,21)22)23-14-7-5-4-6-13(14)19/h4-9,23-24H,1-3H3
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Assay Description
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PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM52406
PNG
(4-[(5Z)-5-(4-ethylbenzylidene)-4-keto-2-thioxo-thi...)
Show SMILES CCc1ccc(\C=C2/SC(=S)N(CCCC(=O)Nc3ccccn3)C2=O)cc1
Show InChI InChI=1S/C21H21N3O2S2/c1-2-15-8-10-16(11-9-15)14-17-20(26)24(21(27)28-17)13-5-7-19(25)23-18-6-3-4-12-22-18/h3-4,6,8-12,14H,2,5,7,13H2,1H3,(H,22,23,25)/b17-14-
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PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM68082
PNG
(4-(4-tert-butylphenoxy)aniline | MLS000686543 | SM...)
Show SMILES CC(C)(C)c1ccc(Oc2ccc(N)cc2)cc1
Show InChI InChI=1S/C16H19NO/c1-16(2,3)12-4-8-14(9-5-12)18-15-10-6-13(17)7-11-15/h4-11H,17H2,1-3H3
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PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM50019293
PNG
(1-(1-{3-[Bis-(4-fluoro-phenyl)-amino]-propyl}-pipe...)
Show SMILES Fc1ccc(cc1)N(CCCN1CCC(CC1)n1c2ccccc2[nH]c1=O)c1ccc(F)cc1
Show InChI InChI=1S/C27H28F2N4O/c28-20-6-10-22(11-7-20)32(23-12-8-21(29)9-13-23)17-3-16-31-18-14-24(15-19-31)33-26-5-2-1-4-25(26)30-27(33)34/h1-2,4-13,24H,3,14-19H2,(H,30,34)
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Emory University Molecular Libraries Screening Center

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Assay Description
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PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM38964
PNG
(3-[(4-methoxyphenoxy)methyl]benzoic acid | MLS0000...)
Show SMILES COc1ccc(OCc2cccc(c2)C(O)=O)cc1
Show InChI InChI=1S/C15H14O4/c1-18-13-5-7-14(8-6-13)19-10-11-3-2-4-12(9-11)15(16)17/h2-9H,10H2,1H3,(H,16,17)
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PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM46553
PNG
((6Z)-6-(4-anilino-6-methyl-1H-pyrimidin-2-ylidene)...)
Show SMILES Cc1cc(Nc2ccccc2)nc(n1)-c1ccccc1O
Show InChI InChI=1S/C17H15N3O/c1-12-11-16(19-13-7-3-2-4-8-13)20-17(18-12)14-9-5-6-10-15(14)21/h2-11,21H,1H3,(H,18,19,20)
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PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM68025
PNG
(2-(5-amyl-2-keto-tetrahydrofuran-3-yl)-N-(4-nitrop...)
Show SMILES CCCCCC1CC(CC(=O)Nc2ccc(cc2)[N+]([O-])=O)C(=O)O1
Show InChI InChI=1S/C17H22N2O5/c1-2-3-4-5-15-10-12(17(21)24-15)11-16(20)18-13-6-8-14(9-7-13)19(22)23/h6-9,12,15H,2-5,10-11H2,1H3,(H,18,20)
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NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM57860
PNG
((2Z)-2-[(1-ethyl-8-methyl-2-quinolin-1-iumyl)methy...)
Show SMILES CC[n+]1c(\C=C2/Sc3ccccc3N2C)ccc2cccc(C)c12
Show InChI InChI=1S/C21H21N2S/c1-4-23-17(13-12-16-9-7-8-15(2)21(16)23)14-20-22(3)18-10-5-6-11-19(18)24-20/h5-14H,4H2,1-3H3/q+1
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NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM38933
PNG
(2-[[5-(2,5-dimethyl-1-phenyl-3-pyrrolyl)-1,3,4-oxa...)
Show SMILES COc1cccc(NC(=O)CSc2nnc(o2)-c2cc(C)n(c2C)-c2ccccc2)c1
Show InChI InChI=1S/C23H22N4O3S/c1-15-12-20(16(2)27(15)18-9-5-4-6-10-18)22-25-26-23(30-22)31-14-21(28)24-17-8-7-11-19(13-17)29-3/h4-13H,14H2,1-3H3,(H,24,28)
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PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM67768
PNG
(5-hydroxy-4-(4-morpholinylmethyl)-2-phenyl-3-benzo...)
Show SMILES CCOC(=O)c1c(oc2ccc(O)c(CN3CCOCC3)c12)-c1ccccc1
Show InChI InChI=1S/C22H23NO5/c1-2-27-22(25)20-19-16(14-23-10-12-26-13-11-23)17(24)8-9-18(19)28-21(20)15-6-4-3-5-7-15/h3-9,24H,2,10-14H2,1H3
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PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM67919
PNG
(1-[4-(2,4-Dichloro-benzyloxy)-phenyl]-3-phenyl-thi...)
Show SMILES Clc1ccc(COc2ccc(NC(=S)Nc3ccccc3)cc2)c(Cl)c1
Show InChI InChI=1S/C20H16Cl2N2OS/c21-15-7-6-14(19(22)12-15)13-25-18-10-8-17(9-11-18)24-20(26)23-16-4-2-1-3-5-16/h1-12H,13H2,(H2,23,24,26)
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NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM68150
PNG
(4-[4-(2-methylbutan-2-yl)phenoxy]aniline | MLS0010...)
Show SMILES CCC(C)(C)c1ccc(Oc2ccc(N)cc2)cc1
Show InChI InChI=1S/C17H21NO/c1-4-17(2,3)13-5-9-15(10-6-13)19-16-11-7-14(18)8-12-16/h5-12H,4,18H2,1-3H3
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NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM67806
PNG
(5-(3-fluorobenzyl)-7-(trifluoromethyl)-3,3a-dihydr...)
Show SMILES Fc1cccc(CN2C(=O)C3CSCN3c3ccc(cc23)C(F)(F)F)c1
Show InChI InChI=1S/C18H14F4N2OS/c19-13-3-1-2-11(6-13)8-23-15-7-12(18(20,21)22)4-5-14(15)24-10-26-9-16(24)17(23)25/h1-7,16H,8-10H2
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Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM64626
PNG
(2-Chloro-N-[2,2,2-trifluoro-1-(6-nitro-benzothiazo...)
Show SMILES [O-][N+](=O)c1ccc2nc(NC(NC(=O)c3ccccc3Cl)(C(F)(F)F)C(F)(F)F)sc2c1
Show InChI InChI=1S/C17H9ClF6N4O3S/c18-10-4-2-1-3-9(10)13(29)26-15(16(19,20)21,17(22,23)24)27-14-25-11-6-5-8(28(30)31)7-12(11)32-14/h1-7H,(H,25,27)(H,26,29)
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Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM63893
PNG
(4-(tert-butyl)-N'-[(1-methyl-1H-pyrazolo[3,4-d...)
Show SMILES Cn1ncc2c(ON=C(N)c3ccc(cc3)C(C)(C)C)ncnc12
Show InChI InChI=1S/C17H20N6O/c1-17(2,3)12-7-5-11(6-8-12)14(18)22-24-16-13-9-21-23(4)15(13)19-10-20-16/h5-10H,1-4H3,(H2,18,22)
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM67775
PNG
(3-(allylthio)-5-(4-butoxyphenyl)-1H-1,2,4-triazole...)
Show SMILES CCCCOc1ccc(cc1)-c1nnc(SCC=C)[nH]1
Show InChI InChI=1S/C15H19N3OS/c1-3-5-10-19-13-8-6-12(7-9-13)14-16-15(18-17-14)20-11-4-2/h4,6-9H,2-3,5,10-11H2,1H3,(H,16,17,18)
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM48210
PNG
(2-[4-[(5-tert-butyl-2-furoyl)amino]phenyl]acetic a...)
Show SMILES CC(C)(C)c1ccc(o1)C(=O)Nc1ccc(CC(O)=O)cc1
Show InChI InChI=1S/C17H19NO4/c1-17(2,3)14-9-8-13(22-14)16(21)18-12-6-4-11(5-7-12)10-15(19)20/h4-9H,10H2,1-3H3,(H,18,21)(H,19,20)
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM61434
PNG
(3'-(4-fluorophenyl)-4,4,6,8-tetramethyl-4H,4&#...)
Show SMILES CC1=CC(C)(C)N2C(=O)C3(SCC(=O)N3c3ccc(F)cc3)c3cc(C)cc1c23
Show InChI InChI=1S/C23H21FN2O2S/c1-13-9-17-14(2)11-22(3,4)26-20(17)18(10-13)23(21(26)28)25(19(27)12-29-23)16-7-5-15(24)6-8-16/h5-11H,12H2,1-4H3
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM63568
PNG
(2-({[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]me...)
Show SMILES CCc1ccc(cc1)-c1nc(CSCC(=O)NCc2ccco2)c(C)o1
Show InChI InChI=1S/C20H22N2O3S/c1-3-15-6-8-16(9-7-15)20-22-18(14(2)25-20)12-26-13-19(23)21-11-17-5-4-10-24-17/h4-10H,3,11-13H2,1-2H3,(H,21,23)
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM64806
PNG
(MLS-0310259.0001 | N-(4-hydroxyphenyl)-4-[(5E)-4-k...)
Show SMILES COc1ccc(\C=C2\SC(=S)N(CCCC(=O)Nc3ccc(O)cc3)C2=O)cc1
Show InChI InChI=1S/C21H20N2O4S2/c1-27-17-10-4-14(5-11-17)13-18-20(26)23(21(28)29-18)12-2-3-19(25)22-15-6-8-16(24)9-7-15/h4-11,13,24H,2-3,12H2,1H3,(H,22,25)/b18-13+
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM33178
PNG
((4-bromophenyl)-(4-chlorodithiazol-5-ylidene)amine...)
Show SMILES Clc1nss\c1=N/c1ccc(Br)cc1
Show InChI InChI=1S/C8H4BrClN2S2/c9-5-1-3-6(4-2-5)11-8-7(10)12-14-13-8/h1-4H/b11-8-
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM63645
PNG
(4-[(2R)-2-[(1R,3R,5S)-3,5-dimethyl-2-oxidanylidene...)
Show SMILES C[C@H]1C[C@@H](C)C(=O)[C@H](C1)[C@H](O)CC1CC(=O)NC(=O)C1
Show InChI InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9+,11+,12+/m0/s1
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM67793
PNG
(2-(7,8-Dimethyl-1,5-dihydro-benzo[e][1,3]dithiepin...)
Show SMILES Cc1cc2CSC(SCc2cc1C)c1ccccc1O
Show InChI InChI=1S/C17H18OS2/c1-11-7-13-9-19-17(15-5-3-4-6-16(15)18)20-10-14(13)8-12(11)2/h3-8,17-18H,9-10H2,1-2H3
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM67994
PNG
(MLS000573618 | N-[3-(2,2-dimethyl-4-oxanyl)-3-(4-f...)
Show SMILES CC1(C)CC(CCO1)C(CCN(Cc1ccccc1)C(=O)c1ccco1)c1ccc(F)cc1
Show InChI InChI=1S/C28H32FNO3/c1-28(2)19-23(15-18-33-28)25(22-10-12-24(29)13-11-22)14-16-30(20-21-7-4-3-5-8-21)27(31)26-9-6-17-32-26/h3-13,17,23,25H,14-16,18-20H2,1-2H3
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM68061
PNG
(MLS000388719 | N-ethyl-5-[1-(2-furanylmethyl)-2,5-...)
Show SMILES CCNC1=NN=C(CS1)c1cc(C)n(Cc2ccco2)c1C
Show InChI InChI=1S/C16H20N4OS/c1-4-17-16-19-18-15(10-22-16)14-8-11(2)20(12(14)3)9-13-6-5-7-21-13/h5-8H,4,9-10H2,1-3H3,(H,17,19)
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM68086
PNG
((2-amino-5-nitro-pyrimidin-4-yl)-[[2,5-dimethyl-1-...)
Show SMILES Cc1cc(CN=Nc2nc(N)ncc2[N+]([O-])=O)c(C)n1-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C18H16F3N7O2/c1-10-6-12(8-24-26-16-15(28(29)30)9-23-17(22)25-16)11(2)27(10)14-5-3-4-13(7-14)18(19,20)21/h3-7,9H,8H2,1-2H3,(H2,22,23,25)
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM56995
PNG
(1-(4-chlorophenyl)-6-ethyl-5-(4-methoxyphenyl)-1,5...)
Show SMILES CCc1nc2n(ncc2c(=O)n1-c1ccc(OC)cc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C20H17ClN4O2/c1-3-18-23-19-17(12-22-25(19)15-6-4-13(21)5-7-15)20(26)24(18)14-8-10-16(27-2)11-9-14/h4-12H,3H2,1-2H3
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM63909
PNG
(3-[[4-[6-(3-chloroanilino)-4-pyrimidinyl]-2-pyrimi...)
Show SMILES OCCCNc1nccc(n1)-c1cc(Nc2cccc(Cl)c2)ncn1
Show InChI InChI=1S/C17H17ClN6O/c18-12-3-1-4-13(9-12)23-16-10-15(21-11-22-16)14-5-7-20-17(24-14)19-6-2-8-25/h1,3-5,7,9-11,25H,2,6,8H2,(H,19,20,24)(H,21,22,23)
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM39089
PNG
(2-(5-bromanyl-2-chloranyl-phenyl)-1,3-benzoxazol-5...)
Show SMILES Nc1ccc2oc(nc2c1)-c1cc(Br)ccc1Cl
Show InChI InChI=1S/C13H8BrClN2O/c14-7-1-3-10(15)9(5-7)13-17-11-6-8(16)2-4-12(11)18-13/h1-6H,16H2
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM67799
PNG
(2-[2,5-Dioxo-1-(4-propoxy-phenyl)-pyrrolidin-3-yl]...)
Show SMILES CCCOc1ccc(cc1)-n1c(O)cc(SC(NC)=Nc2ccc(F)cc2)c1O
Show InChI InChI=1S/C21H22FN3O3S/c1-3-12-28-17-10-8-16(9-11-17)25-19(26)13-18(20(25)27)29-21(23-2)24-15-6-4-14(22)5-7-15/h4-11,13,26-27H,3,12H2,1-2H3,(H,23,24)
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM67751
PNG
(4-(6,7-diethoxy-4-keto-2-thioxo-1H-quinazolin-3-yl...)
Show SMILES CCOC(=O)N1CCC(CC1)n1c(=S)[nH]c2cc(OCC)c(OCC)cc2c1=O
Show InChI InChI=1S/C20H27N3O5S/c1-4-26-16-11-14-15(12-17(16)27-5-2)21-19(29)23(18(14)24)13-7-9-22(10-8-13)20(25)28-6-3/h11-13H,4-10H2,1-3H3,(H,21,29)
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM41816
PNG
((NE)-N-[3-(2,4-dimethylanilino)-4-keto-1-naphthyli...)
Show SMILES Cc1ccc(NC2=CC(=NS(=O)(=O)c3cccs3)c3ccccc3C2=O)c(C)c1
Show InChI InChI=1S/C22H18N2O3S2/c1-14-9-10-18(15(2)12-14)23-20-13-19(16-6-3-4-7-17(16)22(20)25)24-29(26,27)21-8-5-11-28-21/h3-13,23H,1-2H3
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM67985
PNG
(5H-pyrimid[5,4-b]indol-4-yl-[(2,4,5-trimethoxybenz...)
Show SMILES COc1cc(OC)c(OC)cc1CN=Nc1ncnc2c3ccccc3[nH]c12
Show InChI InChI=1S/C20H19N5O3/c1-26-15-9-17(28-3)16(27-2)8-12(15)10-23-25-20-19-18(21-11-22-20)13-6-4-5-7-14(13)24-19/h4-9,11,24H,10H2,1-3H3/b25-23+
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM67807
PNG
(5-(4-methylbenzyl)-7-(trifluoromethyl)-3,3a-dihydr...)
Show SMILES Cc1ccc(CN2C(=O)C3CSCN3c3ccc(cc23)C(F)(F)F)cc1
Show InChI InChI=1S/C19H17F3N2OS/c1-12-2-4-13(5-3-12)9-23-16-8-14(19(20,21)22)6-7-15(16)24-11-26-10-17(24)18(23)25/h2-8,17H,9-11H2,1H3
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM61534
PNG
(2-furfuryl-[2-(p-toluidino)quinazolin-4-yl]amine;h...)
Show SMILES Cc1ccc(Nc2nc(NCc3ccco3)c3ccccc3n2)cc1
Show InChI InChI=1S/C20H18N4O/c1-14-8-10-15(11-9-14)22-20-23-18-7-3-2-6-17(18)19(24-20)21-13-16-5-4-12-25-16/h2-12H,13H2,1H3,(H2,21,22,23,24)
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Emory University Molecular Libraries Screening Center

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Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM44459
PNG
(1,1,3-Trimethyl-2-[3-(1,3,3-trimethyl-1,3-dihydro-...)
Show SMILES CN1\C(=C/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2ccccc12
Show InChI InChI=1S/C29H31N2/c1-28(2)22-14-9-10-15-23(22)30(5)25(28)16-11-17-26-29(3,4)27-21-13-8-7-12-20(21)18-19-24(27)31(26)6/h7-19H,1-6H3/q+1
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM67871
PNG
(3-(2-furoylamino)-4,5-dimethoxy-benzoic acid [2-(c...)
Show SMILES COc1cc(cc(NC(=O)c2ccco2)c1OC)C(=O)OC(C)C(=O)NCC1CCCCC1
Show InChI InChI=1S/C24H30N2O7/c1-15(22(27)25-14-16-8-5-4-6-9-16)33-24(29)17-12-18(21(31-3)20(13-17)30-2)26-23(28)19-10-7-11-32-19/h7,10-13,15-16H,4-6,8-9,14H2,1-3H3,(H,25,27)(H,26,28)
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM49387
PNG
(3-[(4-methoxyphenoxy)methyl]-N-(4-nitro-1-pyrazoly...)
Show SMILES COc1ccc(OCc2cccc(c2)C(=O)Nn2cc(cn2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C18H16N4O5/c1-26-16-5-7-17(8-6-16)27-12-13-3-2-4-14(9-13)18(23)20-21-11-15(10-19-21)22(24)25/h2-11H,12H2,1H3,(H,20,23)
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM59527
PNG
((5E)-1-(2-furanylmethyl)-5-[(E)-3-(2-furanyl)prop-...)
Show SMILES O=C1NC(=O)\C(=C/C=C/c2ccco2)C(=O)N1Cc1ccco1
Show InChI InChI=1S/C16H12N2O5/c19-14-13(7-1-4-11-5-2-8-22-11)15(20)18(16(21)17-14)10-12-6-3-9-23-12/h1-9H,10H2,(H,17,19,21)/b4-1+,13-7+
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM39718
PNG
((2Z)-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-2-indo...)
Show SMILES CCN1\C(=C/C=C/C2=[N+](CC)c3ccccc3C2(C)C)C(C)(C)c2ccccc12
Show InChI InChI=1S/C27H33N2/c1-7-28-22-16-11-9-14-20(22)26(3,4)24(28)18-13-19-25-27(5,6)21-15-10-12-17-23(21)29(25)8-2/h9-19H,7-8H2,1-6H3/q+1
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM61626
PNG
(MLS000777252 | N-(4-Hydroxy-phenyl)-4-{4-oxo-2-thi...)
Show SMILES Cc1ccc(\C=C2/SC(=S)N(CCCC(=O)Nc3ccc(O)cc3)C2=O)cc1
Show InChI InChI=1S/C21H20N2O3S2/c1-14-4-6-15(7-5-14)13-18-20(26)23(21(27)28-18)12-2-3-19(25)22-16-8-10-17(24)11-9-16/h4-11,13,24H,2-3,12H2,1H3,(H,22,25)/b18-13-
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM38956
PNG
(2-({[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]m...)
Show SMILES CCOc1ccc(cc1)-c1nc(CSCC(=O)NCc2ccco2)c(C)o1
Show InChI InChI=1S/C20H22N2O4S/c1-3-24-16-8-6-15(7-9-16)20-22-18(14(2)26-20)12-27-13-19(23)21-11-17-5-4-10-25-17/h4-10H,3,11-13H2,1-2H3,(H,21,23)
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens)
BDBM55768
PNG
((5-methyl-2-propan-2-yl-cyclohexyl) 2-[3-methyl-2-...)
Show SMILES CC(C)C1CCC(C)CC1OC(=O)Cn1c(COc2ccccc2C)[n+](C)c2ccccc12
Show InChI InChI=1S/C28H37N2O3/c1-19(2)22-15-14-20(3)16-26(22)33-28(31)17-30-24-12-8-7-11-23(24)29(5)27(30)18-32-25-13-9-6-10-21(25)4/h6-13,19-20,22,26H,14-18H2,1-5H3/q+1
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
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* indicates data uncertainty>20%