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Compile Data Set for Download or QSAR

Found 101 hits of affinity data for UniProtKB/TrEMBL: P19367    Zinc 0: unavailable per Zinc DB. Zinc 1: purchasable, 2 weeks to supply. Zinc 2: made on demand. Zinc 4: potentially available
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-1 isoform HKI


(Homo sapiens)
2-(3-ketoindolin-2-ylidene)indane-1,3-quinone
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
PDB
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ZINC 1
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n/an/an/an/a 37100n/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-1 isoform HKI


(Homo sapiens)
N-[2-[4-(2-hydroxyethyl)piperazino]acenaphthen-1-yl]benzenesulfonamide
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 24000n/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-1 isoform HKI


(Homo sapiens)
8-(3,4-dimethoxyphenyl)-1,3-dimethyl-7-[(3-phenyl-2-isoxazolin-5-yl)methyl]xanthine
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 35100n/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-1 isoform HKI


(Homo sapiens)
2-(7-fluoro-2-methyl-thiazol[5,4-b]indol-4-yl)acetic acid methyl ester
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 8100n/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-1 isoform HKI


(Homo sapiens)
4-(6-ethylindolo[2,3-b]quinoxalin-2-yl)sulfonylmorpholine
PNG
(4-[(6-ethyl-2-indolo[2,3-b]quinoxalinyl)sulfonyl]m...)
Show SMILES CCn1c2ccccc2c2nc3cc(ccc3nc12)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C20H20N4O3S/c1-2-24-18-6-4-3-5-15(18)19-20(24)22-16-8-7-14(13-17(16)21-19)28(25,26)23-9-11-27-12-10-23/h3-8,13H,2,9-12H2,1H3
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n/an/an/an/a>80000n/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-1 isoform HKI


(Homo sapiens)
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-ethyl]-8-methyl-chromeno[4,3-c]pyrazol-4-one
PNG
(1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanyli...)
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 36700n/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-1 isoform HKI


(Homo sapiens)
1-[2-(azepan-1-yl)-2-keto-ethyl]-8-methyl-chromeno[4,3-c]pyrazol-4-one
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 21700n/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-1 isoform HKI


(Homo sapiens)
N-(2-piperazinoacenaphthen-1-yl)benzenesulfonamide
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 13600n/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-1 isoform HKI


(Homo sapiens)
(4-chlorodithiazol-5-ylidene)-(4,6-dimethyl-2-pyridyl)amine
PNG
(4-chloranyl-N-(4,6-dimethylpyridin-2-yl)-1,2,3-dit...)
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 39900n/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-1 isoform HKI


(Homo sapiens)
1-[(4-chlorobenzylidene)amino]-2-imino-3-(p-tolyl)-5-(p-tolylimino)imidazolidine-4-thione
PNG
(1-[(4-chlorobenzylidene)amino]-2-imino-3-(4-methyl...)
Show SMILES Cc1ccc(cc1)\N=C1/N(N=Cc2ccc(Cl)cc2)C(=N)N(C1=S)c1ccc(C)cc1
Show InChI InChI=1S/C24H20ClN5S/c1-16-3-11-20(12-4-16)28-22-23(31)29(21-13-5-17(2)6-14-21)24(26)30(22)27-15-18-7-9-19(25)10-8-18/h3-15,26H,1-2H3/b26-24?,27-15?,28-22-
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n/an/an/an/a>80000n/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-1 isoform HKI


(Homo sapiens)
[4-(3-bromophenyl)thiazol-2-yl]amine
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)
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n/an/an/an/a 49300n/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-1 isoform HKI


(Homo sapiens)
2-[[2-[[1-(4-methoxyphenyl)tetrazol-5-yl]thio]acetyl]amino]-4,5-dimethyl-thiophene-3-carboxylic acid ethyl ester
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 37400n/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-1 isoform HKI


(Homo sapiens)
(4-chlorodithiazol-5-ylidene)-(p-tolyl)amine
PNG
(4-chloranyl-N-(4-methylphenyl)-1,2,3-dithiazol-5-i...)
Show SMILES Cc1ccc(cc1)\N=c1\ssnc1Cl
Show InChI InChI=1S/C9H7ClN2S2/c1-6-2-4-7(5-3-6)11-9-8(10)12-14-13-9/h2-5H,1H3/b11-9+
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n/an/an/an/a 53200n/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-1 isoform HKI


(Homo sapiens)
(3-chlorophenyl)-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6H-1,3,4-thiadiazin-2-yl]amine
PNG
(MLS000565740 | N-(3-chlorophenyl)-5-(2,3-dihydro-1...)
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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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-1 isoform HKI


(Homo sapiens)
ethyl-[5-(p-tolyl)-6H-1,3,4-thiadiazin-2-yl]amine
PNG
(MLS000565792 | N-ethyl-5-(4-methylphenyl)-6H-1,3,4...)
Show SMILES CCNC1=NN=C(CS1)c1ccc(C)cc1
Show InChI InChI=1S/C12H15N3S/c1-3-13-12-15-14-11(8-16-12)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3,(H,13,15)
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n/an/an/an/a 63100n/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-1 isoform HKI


(Homo sapiens)
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6H-1,3,4-thiadiazin-2-yl]-(4-methoxyphenyl)amine
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 23900n/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-1 isoform HKI


(Homo sapiens)
1-[4-(4-tert-butylphenyl)thiazol-2-yl]-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)hydrazine;hydrobromide
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 47400n/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-1 isoform HKI


(Homo sapiens)
thiocyanic acid [4-[[(Z)-[1-(4-chlorophenyl)-5-keto-3-methyl-2-pyrazolin-4-ylidene]methyl]amino]-3-methoxy-phenyl] ester
PNG
(4-({[1-(4-chlorophenyl)-3-methyl-5-oxo-1,5-dihydro...)
Show SMILES COc1cc(SC#N)ccc1N=Cc1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O
Show InChI InChI=1S/C19H15ClN4O2S/c1-12-16(19(25)24(23-12)14-5-3-13(20)4-6-14)10-22-17-8-7-15(27-11-21)9-18(17)26-2/h3-10,23H,1-2H3/b22-10+
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n/an/an/an/a>80000n/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-1 isoform HKI


(Homo sapiens)
2-acetamido-5-benzyl-4-methyl-thiophene-3-carboxylic acid methyl ester
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)
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n/an/an/an/a 39400n/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-1 isoform HKI


(Homo sapiens)
(6E)-6-[[N'-(4-amino-1,2,4-triazol-3-yl)hydrazino]methylene]-2,4-dibromo-cyclohexa-2,4-dien-1-one;hydrochloride
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 42300n/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-1 isoform HKI


(Homo sapiens)
(4E)-5-methyl-2-phenyl-4-[[N'-(5-phenyl-1,2,4-triazin-3-yl)hydrazino]methylene]-2-pyrazolin-3-one
PNG
((4E)-5-methyl-2-phenyl-4-[[(5-phenyl-1,2,4-triazin...)
Show SMILES Cc1[nH]n(-c2ccccc2)c(=O)c1CN=Nc1nncc(n1)-c1ccccc1
Show InChI InChI=1S/C20H17N7O/c1-14-17(19(28)27(26-14)16-10-6-3-7-11-16)12-21-24-20-23-18(13-22-25-20)15-8-4-2-5-9-15/h2-11,13,26H,12H2,1H3/b24-21+
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n/an/an/an/a>80000n/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-1 isoform HKI


(Homo sapiens)
1,1-dibutyl-3-[[(Z)-(5-keto-3-methyl-1-phenyl-2-pyrazolin-4-ylidene)methyl]amino]thiourea
PNG
(1,1-dibutyl-3-[[(Z)-(3-methyl-5-oxidanylidene-1-ph...)
Show SMILES CCCCN(CCCC)C(=S)NN=Cc1c(C)[nH]n(-c2ccccc2)c1=O
Show InChI InChI=1S/C20H29N5OS/c1-4-6-13-24(14-7-5-2)20(27)22-21-15-18-16(3)23-25(19(18)26)17-11-9-8-10-12-17/h8-12,15,23H,4-7,13-14H2,1-3H3,(H,22,27)/b21-15+
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n/an/an/an/a>80000n/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-1 isoform HKI


(Homo sapiens)
3-(2-ketochromen-3-yl)-N-(4-pyrrolidinophenyl)benzamide
PNG
(3-(2-oxidanylidenechromen-3-yl)-N-(4-pyrrolidin-1-...)
Show SMILES O=C(Nc1ccc(cc1)N1CCCC1)c1cccc(c1)-c1cc2ccccc2oc1=O
Show InChI InChI=1S/C26H22N2O3/c29-25(27-21-10-12-22(13-11-21)28-14-3-4-15-28)20-8-5-7-18(16-20)23-17-19-6-1-2-9-24(19)31-26(23)30/h1-2,5-13,16-17H,3-4,14-15H2,(H,27,29)
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n/an/an/an/a>80000n/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-1 isoform HKI


(Homo sapiens)
3-chloro-6-nitro-N-(1,2,2-trimethylpropyl)benzothiophene-2-carboxamide
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 46800n/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-1 isoform HKI


(Homo sapiens)
N-[2-[(4-methyl-1,2,4-triazol-3-yl)thio]acenaphthen-1-yl]benzenesulfonamide
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 24700n/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-1 isoform HKI


(Homo sapiens)
N-(2,4-dichloroanilino)-2-keto-thiopropionimidic acid 8-quinolyl ester
PNG
((1E)-N-(2,4-dichloroanilino)-2-keto-thiopropionimi...)
Show SMILES CC(=O)C(Sc1cccc2cccnc12)=NNc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C18H13Cl2N3OS/c1-11(24)18(23-22-15-8-7-13(19)10-14(15)20)25-16-6-2-4-12-5-3-9-21-17(12)16/h2-10,22H,1H3
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n/an/an/an/a>80000n/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-1 isoform HKI


(Homo sapiens)
4-bromo-N-[[(5-methyl-3-phenyl-isoxazole-4-carbonyl)amino]thiocarbamoyl]benzamide
PNG
(4-Bromo-N-[N'-(5-methyl-3-phenyl-isoxazole-4-c...)
Show SMILES Cc1onc(c1C(=O)NNC(=S)NC(=O)c1ccc(Br)cc1)-c1ccccc1
Show InChI InChI=1S/C19H15BrN4O3S/c1-11-15(16(24-27-11)12-5-3-2-4-6-12)18(26)22-23-19(28)21-17(25)13-7-9-14(20)10-8-13/h2-10H,1H3,(H,22,26)(H2,21,23,25,28)
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n/an/an/an/a>80000n/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-1 isoform HKI


(Homo sapiens)
4-benzyl-7-fluoro-2-methyl-thiazol[5,4-b]indole
PNG
(4-Benzyl-7-fluoro-2-methyl-4H-thiazolo[5,4-b]indol...)
Show SMILES Cc1nc2c(s1)n(Cc1ccccc1)c1ccc(F)cc21
Show InChI InChI=1S/C17H13FN2S/c1-11-19-16-14-9-13(18)7-8-15(14)20(17(16)21-11)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
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n/an/an/an/a 57500n/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-1 isoform HKI


(Homo sapiens)
4-amino-3-[N'-[(E)-(3-bromo-6-keto-cyclohexa-2,4-dien-1-ylidene)methyl]hydrazino]-6-tert-butyl-1,2,4-triazin-5-one
PNG
(4-amino-3-[2-[(E)-(3-bromo-6-oxocyclohexa-2,4-dien...)
Show SMILES CC(C)(C)c1nnc(N=NCc2cc(Br)ccc2O)n(N)c1=O
Show InChI InChI=1S/C14H17BrN6O2/c1-14(2,3)11-12(23)21(16)13(20-18-11)19-17-7-8-6-9(15)4-5-10(8)22/h4-6,22H,7,16H2,1-3H3
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n/an/an/an/a>80000n/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-1 isoform HKI


(Homo sapiens)
1-[[(E)-(2-hydroxy-4-keto-cyclohexa-2,5-dien-1-ylidene)methyl]amino]-3-(3-pyridyl)thiourea
PNG
(1-[[(E)-(2-hydroxy-4-oxo-1-cyclohexa-2,5-dienylide...)
Show SMILES Oc1ccc(C=NNC(=S)Nc2cccnc2)c(O)c1
Show InChI InChI=1S/C13H12N4O2S/c18-11-4-3-9(12(19)6-11)7-15-17-13(20)16-10-2-1-5-14-8-10/h1-8,18-19H,(H2,16,17,20)
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n/an/an/an/a>80000n/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-1 isoform HKI


(Homo sapiens)
(5E)-5-(2-anilino-4H-1,3,4-thiadiazin-5-ylidene)-2,4-dimethyl-pyrrole-3-carboxylic acid ethyl ester
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 18200n/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-1 isoform HKI


(Homo sapiens)
1-[[(E)-(6-keto-4-propoxy-cyclohexa-2,4-dien-1-ylidene)methyl]amino]-3-(2-nitrophenyl)thiourea
PNG
(1-(2-nitrophenyl)-3-[[(E)-(6-oxidanylidene-4-propo...)
Show SMILES CCCOc1cc[c-](C=[NH+]NC(=S)Nc2ccccc2[N+]([O-])=O)c(=O)c1
Show InChI InChI=1S/C17H17N4O4S/c1-2-9-25-13-8-7-12(16(22)10-13)11-18-20-17(26)19-14-5-3-4-6-15(14)21(23)24/h3-8,10-11H,2,9H2,1H3,(H2,19,20,26)/q-1/p+1
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n/an/an/an/a>80000n/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-1 isoform HKI


(Homo sapiens)
3,5-dimethoxy-N-[(pyrazinoylamino)thiocarbamoyl]benzamide
PNG
(3,5-Dimethoxy-N-[N'-(pyrazine-2-carbonyl)-hydr...)
Show SMILES COc1cc(OC)cc(c1)C(=O)NC(=S)NNC(=O)c1cnccn1
Show InChI InChI=1S/C15H15N5O4S/c1-23-10-5-9(6-11(7-10)24-2)13(21)18-15(25)20-19-14(22)12-8-16-3-4-17-12/h3-8H,1-2H3,(H,19,22)(H2,18,20,21,25)
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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-1 isoform HKI


(Homo sapiens)
2-[[5-(4-methoxyphenyl)-2-[4-(methylthio)phenyl]-1H-imidazol-4-yl]thio]-N-thiazol-2-yl-acetamide
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 16300n/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-1 isoform HKI


(Homo sapiens)
N-[2-[N'-[(E)-(2-hydroxy-4-keto-cyclohexa-2,5-dien-1-ylidene)methyl]hydrazino]-2-keto-ethyl]-2,3-dihydro-1,4-benzodioxin-6-carboxamide
PNG
(2,3-Dihydro-benzo[1,4]dioxine-6-carboxylic acid [1...)
Show SMILES Oc1ccc(C=NNC(=O)CNC(=O)c2ccc3OCCOc3c2)c(O)c1
Show InChI InChI=1S/C18H17N3O6/c22-13-3-1-12(14(23)8-13)9-20-21-17(24)10-19-18(25)11-2-4-15-16(7-11)27-6-5-26-15/h1-4,7-9,22-23H,5-6,10H2,(H,19,25)(H,21,24)
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n/an/an/an/a>80000n/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-1 isoform HKI


(Homo sapiens)
(5E)-2,4-dimethyl-5-[2-(p-phenetidino)-4H-1,3,4-thiadiazin-5-ylidene]pyrrole-3-carboxylic acid ethyl ester
PNG
((5E)-5-[2-(4-ethoxyanilino)-4H-1,3,4-thiadiazin-5-...)
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 21100n/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-1 isoform HKI


(Homo sapiens)
[5-(2,5-difluorophenyl)-6H-1,3,4-thiadiazin-2-yl]-(4-fluorophenyl)amine
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 28900n/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-1 isoform HKI


(Homo sapiens)
[5-(2-fluorophenyl)-6H-1,3,4-thiadiazin-2-yl]-(o-tolyl)amine
PNG
(5-(2-fluorophenyl)-N-(2-methylphenyl)-6H-1,3,4-thi...)
Show SMILES Cc1ccccc1NC1=NN=C(CS1)c1ccccc1F
Show InChI InChI=1S/C16H14FN3S/c1-11-6-2-5-9-14(11)18-16-20-19-15(10-21-16)12-7-3-4-8-13(12)17/h2-9H,10H2,1H3,(H,18,20)
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n/an/an/an/a 53200n/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-1 isoform HKI


(Homo sapiens)
(5E)-2,4-dimethyl-5-[2-(o-anisidino)-4H-1,3,4-thiadiazin-5-ylidene]pyrrole-3-carboxylic acid ethyl ester
PNG
((5E)-5-[2-(2-methoxyanilino)-4H-1,3,4-thiadiazin-5...)
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 15300n/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-1 isoform HKI


(Homo sapiens)
3-[[5-(4-ethylphenyl)-6H-1,3,4-thiadiazin-2-yl]amino]-N,N-dimethyl-benzenesulfonamide
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 8260n/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-1 isoform HKI


(Homo sapiens)
8-[(2-allyl-5-nitro-1,2,4-triazol-3-yl)thio]quinoline
PNG
(8-[(1-allyl-3-nitro-1H-1,2,4-triazol-5-yl)thio]qui...)
Show SMILES [O-][N+](=O)c1nc(Sc2cccc3cccnc23)n(CC=C)n1
Show InChI InChI=1S/C14H11N5O2S/c1-2-9-18-14(16-13(17-18)19(20)21)22-11-7-3-5-10-6-4-8-15-12(10)11/h2-8H,1,9H2
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n/an/an/an/a>80000n/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-1 isoform HKI


(Homo sapiens)
2-(7-fluoro-2-methyl-thiazol[5,4-b]indol-4-yl)acetic acid ethyl ester
PNG
(2-(7-fluoro-2-methyl-4-thiazolo[5,4-b]indolyl)acet...)
Show SMILES CCOC(=O)Cn1c2ccc(F)cc2c2nc(C)sc12
Show InChI InChI=1S/C14H13FN2O2S/c1-3-19-12(18)7-17-11-5-4-9(15)6-10(11)13-14(17)20-8(2)16-13/h4-6H,3,7H2,1-2H3
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n/an/an/an/a 56200n/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-1 isoform HKI


(Homo sapiens)
N-[[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]thiocarbamoyl]-5-methyl-3-phenyl-isoxazole-4-carboxamide
PNG
(MLS000664026 | N-[(2-{[5-(4-methoxyphenyl)-1H-pyra...)
Show SMILES COc1ccc(cc1)-c1cc([nH]n1)C(=O)NNC(=S)NC(=O)c1c(C)onc1-c1ccccc1
Show InChI InChI=1S/C23H20N6O4S/c1-13-19(20(29-33-13)15-6-4-3-5-7-15)22(31)24-23(34)28-27-21(30)18-12-17(25-26-18)14-8-10-16(32-2)11-9-14/h3-12H,1-2H3,(H,25,26)(H,27,30)(H2,24,28,31,34)
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n/an/an/an/a>80000n/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-1 isoform HKI


(Homo sapiens)
1-(3,4-dichlorophenyl)-3-picolinamido-thiourea
PNG
(1-(3,4-dichlorophenyl)-3-(pyridin-2-ylcarbonylamin...)
Show SMILES Clc1ccc(NC(=S)NNC(=O)c2ccccn2)cc1Cl
Show InChI InChI=1S/C13H10Cl2N4OS/c14-9-5-4-8(7-10(9)15)17-13(21)19-18-12(20)11-3-1-2-6-16-11/h1-7H,(H,18,20)(H2,17,19,21)
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n/an/an/an/a>80000n/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-1 isoform HKI


(Homo sapiens)
1-[(1-benzyl-2-phenyl-ethylidene)amino]-3-(4-morpholinosulfonylphenyl)thiourea
PNG
(1-(1,3-diphenylpropan-2-ylideneamino)-3-(4-morphol...)
Show SMILES O=S(=O)(N1CCOCC1)c1ccc(NC(=S)NN=C(Cc2ccccc2)Cc2ccccc2)cc1
Show InChI InChI=1S/C26H28N4O3S2/c31-35(32,30-15-17-33-18-16-30)25-13-11-23(12-14-25)27-26(34)29-28-24(19-21-7-3-1-4-8-21)20-22-9-5-2-6-10-22/h1-14H,15-20H2,(H2,27,29,34)
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n/an/an/an/a>80000n/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-1 isoform HKI


(Homo sapiens)
N'-[(E)-(2-hydroxy-4-keto-cyclohexa-2,5-dien-1-ylidene)methyl]-4-methyl-furazan-3-carbohydrazide
PNG
(4-methyl-N'-[(E)-(2-oxidanyl-4-oxidanylidene-cyclo...)
Show SMILES Cc1nonc1C(=O)NN=Cc1ccc(O)cc1O
Show InChI InChI=1S/C11H10N4O4/c1-6-10(15-19-14-6)11(18)13-12-5-7-2-3-8(16)4-9(7)17/h2-5,16-17H,1H3,(H,13,18)
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n/an/an/an/a>80000n/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-1 isoform HKI


(Homo sapiens)
4-fluoro-N-[(pyrazinoylamino)thiocarbamoyl]benzamide
PNG
(4-fluoranyl-N-[(pyrazin-2-ylcarbonylamino)carbamot...)
Show SMILES Fc1ccc(cc1)C(=O)NC(=S)NNC(=O)c1cnccn1
Show InChI InChI=1S/C13H10FN5O2S/c14-9-3-1-8(2-4-9)11(20)17-13(22)19-18-12(21)10-7-15-5-6-16-10/h1-7H,(H,18,21)(H2,17,19,20,22)
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n/an/an/an/a>80000n/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-1 isoform HKI


(Homo sapiens)
(4-chlorodithiazol-5-ylidene)-(5-chloro-2-pyridyl)amine
PNG
(4-chloranyl-N-(5-chloranylpyridin-2-yl)-1,2,3-dith...)
Show SMILES Clc1nss\c1=N/c1ccc(Cl)cn1
Show InChI InChI=1S/C7H3Cl2N3S2/c8-4-1-2-5(10-3-4)11-7-6(9)12-14-13-7/h1-3H/b11-7-
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n/an/an/an/a 65400n/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-1 isoform HKI


(Homo sapiens)
(2Z)-2-[(1-ethyl-8-methyl-quinolin-1-ium-2-yl)methylene]-3-methyl-1,3-benzothiazole;iodide
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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n/an/an/an/a>80000n/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-1 isoform HKI


(Homo sapiens)
N-(3-pyridylmethyleneamino)-2-(8-quinolylthio)acetamide
PNG
(MLS000711584 | N-(3-pyridinylmethylideneamino)-2-(...)
Show SMILES O=C(CSc1cccc2cccnc12)NN=Cc1cccnc1
Show InChI InChI=1S/C17H14N4OS/c22-16(21-20-11-13-4-2-8-18-10-13)12-23-15-7-1-5-14-6-3-9-19-17(14)15/h1-11H,12H2,(H,21,22)
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n/an/an/an/a>80000n/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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