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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
PDB
MMDB

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PC sid
ZINC 0
AffyNet 
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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
PDB
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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
PDB
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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
PDB
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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
PDB
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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
PDB
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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
PDB
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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
PDB
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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
PDB
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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
PDB
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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
PDB
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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
PDB
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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
PDB
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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
PDB
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n/an/an/an/a 41300n/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)
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
PDB
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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
PDB
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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
PDB
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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
PDB
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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
PDB
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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
PDB
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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
PDB
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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
PDB
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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
PDB
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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
PDB
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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
PDB
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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
(MLS000586062 | N-(2,4-dichloroanilino)-2-oxopropan...)
Show SMILES CC(=O)C(Sc1cccc2cccnc12)=NNc1ccc(Cl)cc1Cl
PDB
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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
PDB
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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
PDB
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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
PDB
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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
PDB
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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
PDB
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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
PDB
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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
PDB
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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-[[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
PDB
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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
PDB
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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
PDB
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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
PDB
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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
PDB
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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
PDB
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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
PDB
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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
PDB
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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
PDB
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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
PDB
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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
PDB
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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
PDB
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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
PDB
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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
PDB
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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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
ZINC 0

Similars

AffyNet 
PCBioAssay
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
ZINC 0

Similars

AffyNet 
PCBioAssay
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
ZINC 0
AffyNet 
PCBioAssay
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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