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Compile Data Set for Download or QSAR

Found 101 hits of ec50 data for polymerid = 50001431   
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
Hexokinase type I


(Homo sapiens)
BDBM80810
PNG
(7-amino-6-chloro-5,8-diketo-naphthalene-2-sulfonam...)
Show SMILES NC1=C(Cl)C(=O)c2ccc(cc2C1=O)S(N)(=O)=O
Show InChI InChI=1S/C10H7ClN2O4S/c11-7-8(12)10(15)6-3-4(18(13,16)17)1-2-5(6)9(7)14/h1-3H,12H2,(H2,13,16,17)
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n/an/an/an/a 1.06E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM80825
PNG
(7,10-dimethylnaphtho[2,1-b]quinolizin-12-ium;perch...)
Show SMILES Cc1ccc2c(C)c3ccc4ccccc4c3c[n+]2c1
Show InChI InChI=1S/C19H16N/c1-13-7-10-19-14(2)16-9-8-15-5-3-4-6-17(15)18(16)12-20(19)11-13/h3-12H,1-2H3/q+1
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n/an/an/an/a 5.20E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM52656
PNG
(1-[5-acetyl-3-methyl-6-(3-nitrophenyl)-5H-[1,2,4]t...)
Show SMILES CC(=O)[C-]1Sc2nn[c-](C)[n+]2[N+](C(C)=O)=C1c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C15H13N5O4S/c1-8(21)14-13(11-5-4-6-12(7-11)20(23)24)19(10(3)22)18-9(2)16-17-15(18)25-14/h4-7H,1-3H3
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n/an/an/an/a 6.54E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM50673
PNG
(MLS001002736 | N-[4-[2-(4-morpholin-4-ylsulfonylan...)
Show SMILES CC(=O)Nc1ccc(cc1)C1=NN=C(Nc2ccc(cc2)S(=O)(=O)N2CCOCC2)SC1
Show InChI InChI=1S/C21H23N5O4S2/c1-15(27)22-17-4-2-16(3-5-17)20-14-31-21(25-24-20)23-18-6-8-19(9-7-18)32(28,29)26-10-12-30-13-11-26/h2-9H,10-14H2,1H3,(H,22,27)(H,23,25)
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n/an/an/an/a 7.65E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM80766
PNG
(2-(7-fluoro-2-methyl-4-thiazolo[5,4-b]indolyl)acet...)
Show SMILES COC(=O)Cn1c2ccc(F)cc2c2nc(C)sc12
Show InChI InChI=1S/C13H11FN2O2S/c1-7-15-12-9-5-8(14)3-4-10(9)16(13(12)19-7)6-11(17)18-2/h3-5H,6H2,1-2H3
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n/an/an/an/a 8.10E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM63324
PNG
(3-[[5-(4-ethylphenyl)-6H-1,3,4-thiadiazin-2-yl]ami...)
Show SMILES CCc1ccc(cc1)C1=NN=C(Nc2cccc(c2)S(=O)(=O)N(C)C)SC1
Show InChI InChI=1S/C19H22N4O2S2/c1-4-14-8-10-15(11-9-14)18-13-26-19(22-21-18)20-16-6-5-7-17(12-16)27(24,25)23(2)3/h5-12H,4,13H2,1-3H3,(H,20,22)
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n/an/an/an/a 8.26E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM45724
PNG
(4-(3-Chloro-1,4-dioxo-1,4-dihydro-naphthalen-2-yla...)
Show SMILES OC(=O)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
Show InChI InChI=1S/C17H10ClNO4/c18-13-14(19-10-7-5-9(6-8-10)17(22)23)16(21)12-4-2-1-3-11(12)15(13)20/h1-8,19H,(H,22,23)
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n/an/an/an/a 1.06E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM80808
PNG
(2-(2-amino-6-methylsulfanylpurin-9-yl)-N-[(1R)-1-n...)
Show SMILES CSc1nc(N)nc2n(CC(=O)N[C@H](C)c3cccc4ccccc34)cnc12
Show InChI InChI=1S/C20H20N6OS/c1-12(14-9-5-7-13-6-3-4-8-15(13)14)23-16(27)10-26-11-22-17-18(26)24-20(21)25-19(17)28-2/h3-9,11-12H,10H2,1-2H3,(H,23,27)(H2,21,24,25)/t12-/m1/s1
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n/an/an/an/a 1.18E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM42405
PNG
(MLS000110376 | N-(2-piperazin-1-yl-1,2-dihydroacen...)
Show SMILES O=S(=O)(NC1C(N2CCNCC2)c2cccc3cccc1c23)c1ccccc1
Show InChI InChI=1S/C22H23N3O2S/c26-28(27,17-8-2-1-3-9-17)24-21-18-10-4-6-16-7-5-11-19(20(16)18)22(21)25-14-12-23-13-15-25/h1-11,21-24H,12-15H2
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n/an/an/an/a 1.36E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM80809
PNG
(3-[1-methyl-5-[(1-methyl-5-pyridin-3-yl-pyrrol-2-y...)
Show SMILES Cn1c(SSc2ccc(-c3cccnc3)n2C)ccc1-c1cccnc1
Show InChI InChI=1S/C20H18N4S2/c1-23-17(15-5-3-11-21-13-15)7-9-19(23)25-26-20-10-8-18(24(20)2)16-6-4-12-22-14-16/h3-14H,1-2H3
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n/an/an/an/a 1.42E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM80788
PNG
((5E)-2,4-dimethyl-5-[2-(o-anisidino)-4H-1,3,4-thia...)
Show SMILES CCOC(=O)c1c(C)[nH]c(c1C)C1=NN=C(Nc2ccccc2OC)SC1
Show InChI InChI=1S/C19H22N4O3S/c1-5-26-18(24)16-11(2)17(20-12(16)3)14-10-27-19(23-22-14)21-13-8-6-7-9-15(13)25-4/h6-9,20H,5,10H2,1-4H3,(H,21,23)
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n/an/an/an/a 1.53E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM80784
PNG
(2-[[5-(4-methoxyphenyl)-2-(4-methylsulfanylphenyl)...)
Show SMILES COc1ccc(cc1)-c1nc([nH]c1SCC(=O)Nc1nccs1)-c1ccc(SC)cc1
Show InChI InChI=1S/C22H20N4O2S3/c1-28-16-7-3-14(4-8-16)19-21(31-13-18(27)24-22-23-11-12-30-22)26-20(25-19)15-5-9-17(29-2)10-6-15/h3-12H,13H2,1-2H3,(H,25,26)(H,23,24,27)
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n/an/an/an/a 1.63E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM80798
PNG
(3-[[5-(2,4-dimethoxyphenyl)-6H-1,3,4-thiadiazin-2-...)
Show SMILES COc1ccc(C2=NN=C(Nc3cc(ccc3C)S(=O)(=O)N(C)C)SC2)c(OC)c1
Show InChI InChI=1S/C20H24N4O4S2/c1-13-6-8-15(30(25,26)24(2)3)11-17(13)21-20-23-22-18(12-29-20)16-9-7-14(27-4)10-19(16)28-5/h6-11H,12H2,1-5H3,(H,21,23)
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n/an/an/an/a 1.74E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM80796
PNG
((4-fluorophenyl)-[5-(p-tolyl)-6H-1,3,4-thiadiazin-...)
Show SMILES Cc1ccc(cc1)C1=NN=C(Nc2ccc(F)cc2)SC1
Show InChI InChI=1S/C16H14FN3S/c1-11-2-4-12(5-3-11)15-10-21-16(20-19-15)18-14-8-6-13(17)7-9-14/h2-9H,10H2,1H3,(H,18,20)
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n/an/an/an/a 1.78E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM80806
PNG
(3-(1,3-diketobenzo[de]isoquinolin-2-yl)propyl-[6-[...)
Show SMILES C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(C1=O)c23)CCCN1C(=O)c2cccc3cccc(C1=O)c23
Show InChI InChI=1S/C40H48N4O4/c1-43(2,27-13-23-41-37(45)31-19-9-15-29-16-10-20-32(35(29)31)38(41)46)25-7-5-6-8-26-44(3,4)28-14-24-42-39(47)33-21-11-17-30-18-12-22-34(36(30)33)40(42)48/h9-12,15-22H,5-8,13-14,23-28H2,1-4H3/q+2
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n/an/an/an/a 1.79E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM80781
PNG
((5E)-5-(2-anilino-4H-1,3,4-thiadiazin-5-ylidene)-2...)
Show SMILES CCOC(=O)c1c(C)[nH]c(c1C)C1=NN=C(Nc2ccccc2)SC1
Show InChI InChI=1S/C18H20N4O2S/c1-4-24-17(23)15-11(2)16(19-12(15)3)14-10-25-18(22-21-14)20-13-8-6-5-7-9-13/h5-9,19H,4,10H2,1-3H3,(H,20,22)
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n/an/an/an/a 1.82E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM63662
PNG
(1,3-dihydroindole-2-thione | MLS000770190 | SMR000...)
Show SMILES S=C1Cc2ccccc2N1
Show InChI InChI=1S/C8H7NS/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10)
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n/an/an/an/a 1.93E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM80799
PNG
(3-[[5-(2-methoxyphenyl)-6H-1,3,4-thiadiazin-2-yl]a...)
Show SMILES COc1ccccc1C1=NN=C(Nc2cccc(c2)S(=O)(=O)N(C)C)SC1
Show InChI InChI=1S/C18H20N4O3S2/c1-22(2)27(23,24)14-8-6-7-13(11-14)19-18-21-20-16(12-26-18)15-9-4-5-10-17(15)25-3/h4-11H,12H2,1-3H3,(H,19,21)
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n/an/an/an/a 2.01E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM52665
PNG
(1-(5-acetyl-3-methyl-6-phenyl-5H-[1,2,4]triazolo[3...)
Show SMILES CC(=O)N1C(=C(Sc2nnc(C)n12)C(C)=O)c1ccccc1
Show InChI InChI=1S/C15H14N4O2S/c1-9(20)14-13(12-7-5-4-6-8-12)19(11(3)21)18-10(2)16-17-15(18)22-14/h4-8H,1-3H3
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n/an/an/an/a 2.08E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM80785
PNG
((5E)-2,4-dimethyl-5-[2-(p-phenetidino)-4H-1,3,4-th...)
Show SMILES CCOC(=O)c1c(C)[nH]c(c1C)C1=NN=C(Nc2ccc(OCC)cc2)SC1
Show InChI InChI=1S/C20H24N4O3S/c1-5-26-15-9-7-14(8-10-15)22-20-24-23-16(11-28-20)18-12(3)17(13(4)21-18)19(25)27-6-2/h7-10,21H,5-6,11H2,1-4H3,(H,22,24)
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n/an/an/an/a 2.11E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM80804
PNG
(2-Ethyl-3-methyl-1-methylamino-benzo[4,5]imidazo[1...)
Show SMILES CCc1c(C)c(C#N)c2nc3ccccc3n2c1NC
Show InChI InChI=1S/C16H16N4/c1-4-11-10(2)12(9-17)16-19-13-7-5-6-8-14(13)20(16)15(11)18-3/h5-8,18H,4H2,1-3H3
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n/an/an/an/a 2.11E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM80768
PNG
(1-[2-(1-azepanyl)-2-oxoethyl]-8-methyl-4-[1]benzop...)
Show SMILES Cc1ccc2oc(=O)c3cnn(CC(=O)N4CCCCCC4)c3c2c1
Show InChI InChI=1S/C19H21N3O3/c1-13-6-7-16-14(10-13)18-15(19(24)25-16)11-20-22(18)12-17(23)21-8-4-2-3-5-9-21/h6-7,10-11H,2-5,8-9,12H2,1H3
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n/an/an/an/a 2.17E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM80774
PNG
(5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyp...)
Show SMILES COc1ccc(NC2=NN=C(CS2)c2ccc3OCCOc3c2)cc1
Show InChI InChI=1S/C18H17N3O3S/c1-22-14-5-3-13(4-6-14)19-18-21-20-15(11-25-18)12-2-7-16-17(10-12)24-9-8-23-16/h2-7,10H,8-9,11H2,1H3,(H,19,21)
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n/an/an/an/a 2.39E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM80764
PNG
(MLS000031522 | N-[2-[4-(2-hydroxyethyl)-1-piperazi...)
Show SMILES OCCN1CCN(CC1)C1C(NS(=O)(=O)c2ccccc2)c2cccc3cccc1c23
Show InChI InChI=1S/C24H27N3O3S/c28-17-16-26-12-14-27(15-13-26)24-21-11-5-7-18-6-4-10-20(22(18)21)23(24)25-31(29,30)19-8-2-1-3-9-19/h1-11,23-25,28H,12-17H2
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n/an/an/an/a 2.40E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM80779
PNG
(MLS000547762 | N-[2-(4-Methyl-4H-[1,2,4]triazol-3-...)
Show SMILES Cn1cnnc1SC1C(NS(=O)(=O)c2ccccc2)c2cccc3cccc1c23
Show InChI InChI=1S/C21H18N4O2S2/c1-25-13-22-23-21(25)28-20-17-12-6-8-14-7-5-11-16(18(14)17)19(20)24-29(26,27)15-9-3-2-4-10-15/h2-13,19-20,24H,1H3
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n/an/an/an/a 2.47E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM80786
PNG
(5-(2,5-difluorophenyl)-N-(4-fluorophenyl)-6H-1,3,4...)
Show SMILES Fc1ccc(NC2=NN=C(CS2)c2cc(F)ccc2F)cc1
Show InChI InChI=1S/C15H10F3N3S/c16-9-1-4-11(5-2-9)19-15-21-20-14(8-22-15)12-7-10(17)3-6-13(12)18/h1-7H,8H2,(H,19,21)
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n/an/an/an/a 2.89E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM66618
PNG
(MLS000830340 | N-[2-(4-acetyl-1-piperazinyl)-1,2-d...)
Show SMILES CC(=O)N1CCN(CC1)C1C(NS(=O)(=O)c2ccccc2)c2cccc3cccc1c23
Show InChI InChI=1S/C24H25N3O3S/c1-17(28)26-13-15-27(16-14-26)24-21-12-6-8-18-7-5-11-20(22(18)21)23(24)25-31(29,30)19-9-3-2-4-10-19/h2-12,23-25H,13-16H2,1H3
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n/an/an/an/a 2.94E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM80795
PNG
(5-[2,5-dimethyl-1-(2-oxolanylmethyl)-3-pyrrolyl]-N...)
Show SMILES Cc1cc(c(C)n1CC1CCCO1)C1=NN=C(Nc2ccc(cc2)S(=O)(=O)N2CCOCC2)SC1
Show InChI InChI=1S/C24H31N5O4S2/c1-17-14-22(18(2)29(17)15-20-4-3-11-33-20)23-16-34-24(27-26-23)25-19-5-7-21(8-6-19)35(30,31)28-9-12-32-13-10-28/h5-8,14,20H,3-4,9-13,15-16H2,1-2H3,(H,25,27)
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n/an/an/an/a 2.95E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM57988
PNG
((2-fluorophenyl)-(5-phenyl-6H-1,3,4-thiadiazin-2-y...)
Show SMILES Fc1ccccc1NC1=NN=C(CS1)c1ccccc1
Show InChI InChI=1S/C15H12FN3S/c16-12-8-4-5-9-13(12)17-15-19-18-14(10-20-15)11-6-2-1-3-7-11/h1-9H,10H2,(H,17,19)
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n/an/an/an/a 2.97E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM71373
PNG
(2-chloranyl-3-(pyridin-3-ylmethylamino)naphthalene...)
Show SMILES Oc1c(Cl)c(N=Cc2cccnc2)c(O)c2ccccc12
Show InChI InChI=1S/C16H11ClN2O2/c17-13-14(19-9-10-4-3-7-18-8-10)16(21)12-6-2-1-5-11(12)15(13)20/h1-9,20-21H
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n/an/an/an/a 3.08E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM80793
PNG
(3-(1-methyl-2-phenyl-3-indolyl)-3-oxopropanenitril...)
Show SMILES Cn1c(c(C(=O)CC#N)c2ccccc12)-c1ccccc1
Show InChI InChI=1S/C18H14N2O/c1-20-15-10-6-5-9-14(15)17(16(21)11-12-19)18(20)13-7-3-2-4-8-13/h2-10H,11H2,1H3
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n/an/an/an/a 3.20E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM80803
PNG
(2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine...)
Show SMILES Nc1nc(nc2ccccc12)N1CCN(CC1)c1ccccn1
Show InChI InChI=1S/C17H18N6/c18-16-13-5-1-2-6-14(13)20-17(21-16)23-11-9-22(10-12-23)15-7-3-4-8-19-15/h1-8H,9-12H2,(H2,18,20,21)
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n/an/an/an/a 3.22E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM80826
PNG
((5-acetyloxy-9,10-dioxo-1,4,4a,9a-tetrahydroanthra...)
Show SMILES CC(=O)OC1C=CCc2c(O)c3c(OC(C)=O)cccc3c(O)c12
Show InChI InChI=1S/C18H16O6/c1-9(19)23-13-7-3-5-11-15(13)17(21)12-6-4-8-14(24-10(2)20)16(12)18(11)22/h3-5,7-8,14,21-22H,6H2,1-2H3
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n/an/an/an/a 3.41E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM80794
PNG
(5-[1-(2-methoxyethyl)-2,5-dimethyl-3-pyrrolyl]-N-[...)
Show SMILES COCCn1c(C)cc(c1C)C1=NN=C(Nc2ccc(cc2)S(=O)(=O)N2CCOCC2)SC1
Show InChI InChI=1S/C22H29N5O4S2/c1-16-14-20(17(2)27(16)10-11-30-3)21-15-32-22(25-24-21)23-18-4-6-19(7-5-18)33(28,29)26-8-12-31-13-9-26/h4-7,14H,8-13,15H2,1-3H3,(H,23,25)
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n/an/an/an/a 3.45E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM80765
PNG
(8-(3,4-dimethoxyphenyl)-1,3-dimethyl-7-[(3-phenyl-...)
Show SMILES COc1ccc(cc1OC)-c1nc2n(C)c(=O)n(C)c(=O)c2n1CC1CC(=NO1)c1ccccc1
Show InChI InChI=1S/C25H25N5O5/c1-28-23-21(24(31)29(2)25(28)32)30(14-17-13-18(27-35-17)15-8-6-5-7-9-15)22(26-23)16-10-11-19(33-3)20(12-16)34-4/h5-12,17H,13-14H2,1-4H3
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n/an/an/an/a 3.51E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM80767
PNG
(1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-ethy...)
Show SMILES Cc1ccc2oc(=O)c3cnn(CC(=O)N4CCc5ccccc5C4)c3c2c1
Show InChI InChI=1S/C22H19N3O3/c1-14-6-7-19-17(10-14)21-18(22(27)28-19)11-23-25(21)13-20(26)24-9-8-15-4-2-3-5-16(15)12-24/h2-7,10-11H,8-9,12-13H2,1H3
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n/an/an/an/a 3.67E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM32004
PNG
(2-(3-Oxo-1,3-dihydro-indol-2-ylidene)-indan-1,3-di...)
Show SMILES O=C1C(Nc2ccccc12)=C1C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C17H9NO3/c19-15-9-5-1-2-6-10(9)16(20)13(15)14-17(21)11-7-3-4-8-12(11)18-14/h1-8,18H
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n/an/an/an/a 3.71E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM48647
PNG
(2-[[2-[[1-(4-methoxyphenyl)-5-tetrazolyl]thio]-1-o...)
Show SMILES CCOC(=O)c1c(C)c(C)sc1NC(=O)CSc1nnnn1-c1ccc(OC)cc1
Show InChI InChI=1S/C19H21N5O4S2/c1-5-28-18(26)16-11(2)12(3)30-17(16)20-15(25)10-29-19-21-22-23-24(19)13-6-8-14(27-4)9-7-13/h6-9H,5,10H2,1-4H3,(H,20,25)
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n/an/an/an/a 3.74E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM76715
PNG
((5E)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylene]-2...)
Show SMILES [O-]c1[nH]c(=S)[nH]c1[CH+]c1cc2OCOc2cc1[N+]([O-])=O
Show InChI InChI=1S/C11H5N3O5S/c15-10-6(12-11(20)13-10)1-5-2-8-9(19-4-18-8)3-7(5)14(16)17/h1-3H,4H2
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n/an/an/an/a 3.79E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM80776
PNG
(2-Acetylamino-5-benzyl-4-methyl-thiophene-3-carbox...)
Show SMILES COC(=O)c1c(C)c(Cc2ccccc2)sc1NC(C)=O
Show InChI InChI=1S/C16H17NO3S/c1-10-13(9-12-7-5-4-6-8-12)21-15(17-11(2)18)14(10)16(19)20-3/h4-8H,9H2,1-3H3,(H,17,18)
PDB
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n/an/an/an/a 3.94E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM34648
PNG
((4-chlorodithiazol-5-ylidene)-(4,6-dimethyl-2-pyri...)
Show SMILES Cc1cc(C)nc(c1)N=c1ssnc1Cl
Show InChI InChI=1S/C9H8ClN3S2/c1-5-3-6(2)11-7(4-5)12-9-8(10)13-15-14-9/h3-4H,1-2H3
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n/an/an/an/a 3.99E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM80773
PNG
((3-chlorophenyl)-[5-(2,3-dihydro-1,4-benzodioxin-6...)
Show SMILES Clc1cccc(NC2=NN=C(CS2)c2ccc3OCCOc3c2)c1
Show InChI InChI=1S/C17H14ClN3O2S/c18-12-2-1-3-13(9-12)19-17-21-20-14(10-24-17)11-4-5-15-16(8-11)23-7-6-22-15/h1-5,8-9H,6-7,10H2,(H,19,21)
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n/an/an/an/a 4.13E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM33086
PNG
((4-chloro-2,5-dimethoxy-phenyl)-(4-chlorodithiazol...)
Show SMILES COc1cc(\N=c2\ssnc2Cl)c(OC)cc1Cl
Show InChI InChI=1S/C10H8Cl2N2O2S2/c1-15-7-4-6(8(16-2)3-5(7)11)13-10-9(12)14-18-17-10/h3-4H,1-2H3/b13-10+
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n/an/an/an/a 4.19E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM34233
PNG
(2-Phenyl-benzo[d]isoselenazol-3-one | 2-Phenyl-ben...)
Show SMILES O=c1n([se]c2ccccc12)-c1ccccc1
Show InChI InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
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n/an/an/an/a 4.19E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM80777
PNG
((6E)-6-[[(4-amino-1,2,4-triazol-3-yl)hydrazo]methy...)
Show SMILES Nn1cnnc1N=NCc1cc(Br)cc(Br)c1O
Show InChI InChI=1S/C9H8Br2N6O/c10-6-1-5(8(18)7(11)2-6)3-13-15-9-16-14-4-17(9)12/h1-2,4,18H,3,12H2
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n/an/an/an/a 4.23E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM80797
PNG
((4-morpholinosulfonylphenyl)-[5-(1,2,5-trimethylpy...)
Show SMILES Cc1cc(c(C)n1C)C1=NN=C(Nc2ccc(cc2)S(=O)(=O)N2CCOCC2)SC1
Show InChI InChI=1S/C20H25N5O3S2/c1-14-12-18(15(2)24(14)3)19-13-29-20(23-22-19)21-16-4-6-17(7-5-16)30(26,27)25-8-10-28-11-9-25/h4-7,12H,8-11,13H2,1-3H3,(H,21,23)
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n/an/an/an/a 4.60E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM47735
PNG
(3-chloranyl-N-(3,3-dimethylbutan-2-yl)-6-nitro-1-b...)
Show SMILES CC(NC(=O)c1sc2cc(ccc2c1Cl)[N+]([O-])=O)C(C)(C)C
Show InChI InChI=1S/C15H17ClN2O3S/c1-8(15(2,3)4)17-14(19)13-12(16)10-6-5-9(18(20)21)7-11(10)22-13/h5-8H,1-4H3,(H,17,19)
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n/an/an/an/a 4.68E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM80775
PNG
(1-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-(3,4...)
Show SMILES CC(C)(C)c1ccc(cc1)-c1csc(NNC2=NCCCCC2)n1
Show InChI InChI=1S/C19H26N4S/c1-19(2,3)15-10-8-14(9-11-15)16-13-24-18(21-16)23-22-17-7-5-4-6-12-20-17/h8-11,13H,4-7,12H2,1-3H3,(H,20,22)(H,21,23)
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n/an/an/an/a 4.74E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM80770
PNG
(4-(3-bromophenyl)-1,3-thiazol-2-amine | 4-(3-bromo...)
Show SMILES Nc1nc(cs1)-c1cccc(Br)c1
Show InChI InChI=1S/C9H7BrN2S/c10-7-3-1-2-6(4-7)8-5-13-9(11)12-8/h1-5H,(H2,11,12)
PDB
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n/an/an/an/a 4.93E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM80083
PNG
(3'-ketospiro[1,3-dithiole-2,7'-dithiolo[4,3-b]thio...)
Show SMILES COC(=O)C1=C(SC2(S1)c1ssc(=O)c1SC(C(=O)OC)=C2C(=O)OC)C(=O)OC
Show InChI InChI=1S/C16H12O9S5/c1-22-11(17)5-6(12(18)23-2)26-9-10(29-30-15(9)21)16(5)27-7(13(19)24-3)8(28-16)14(20)25-4/h1-4H3
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n/an/an/an/a 4.96E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)

More data for this
Ligand-Target Pair
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