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PubChem AID 504763

Compile Data Set for Download or QSAR

Found 218 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM54416
PNG
(4-(4-morpholinyl)naphthalene-1,2-dione | 4-Morphol...)
Show SMILES O=C1C=C(N2CCOCC2)c2ccccc2C1=O |t:2|
Show InChI InChI=1S/C14H13NO3/c16-13-9-12(15-5-7-18-8-6-15)10-3-1-2-4-11(10)14(13)17/h1-4,9H,5-8H2
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n/an/a 1.27E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM33185
PNG
(4-({(4Z)-1-oxo-4-[(phenylsulfonyl)imino]-1,4-dihyd...)
Show SMILES OC(=O)c1ccc(NC2=CC(=NS(=O)(=O)c3ccccc3)c3ccccc3C2=O)cc1 |w:11.11,t:8|
Show InChI InChI=1S/C23H16N2O5S/c26-22-19-9-5-4-8-18(19)20(25-31(29,30)17-6-2-1-3-7-17)14-21(22)24-16-12-10-15(11-13-16)23(27)28/h1-14,24H,(H,27,28)
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n/an/a 1.63E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80754
PNG
(1-amino-8-methoxy-benzo[f]quinazoline-7,10-quinone...)
Show SMILES COC1=CC(=O)c2c(ccc3ncnc(N)c23)C1=O |t:2|
Show InChI InChI=1S/C13H9N3O3/c1-19-9-4-8(17)10-6(12(9)18)2-3-7-11(10)13(14)16-5-15-7/h2-5H,1H3,(H2,14,15,16)
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n/an/a 1.83E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM54927
PNG
(4-(benzylamino)-1,2-naphthoquinone | 4-(benzylamin...)
Show SMILES O=C1C=C(NCc2ccccc2)c2ccccc2C1=O |t:2|
Show InChI InChI=1S/C17H13NO2/c19-16-10-15(18-11-12-6-2-1-3-7-12)13-8-4-5-9-14(13)17(16)20/h1-10,18H,11H2
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n/an/a 1.90E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80752
PNG
(MLS002701599 | SMR001565200 | cid_377172)
Show SMILES [H]C12CCC([H])(C=C1)c1c2c(=O)c2[nH]c(C)c(C)[nH]c2c1=O |c:6,TLB:10:9:3.2:7.6,THB:20:8:3.2:7.6|
Show InChI InChI=1S/C16H14N2O2/c1-7-8(2)18-14-13(17-7)15(19)11-9-3-5-10(6-4-9)12(11)16(14)20/h3,5,9-10H,4,6H2,1-2H3
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n/an/a 2.08E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80750
PNG
((6-acetamido-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyr...)
Show SMILES COCC(=O)OC1=c2nc3c(O)c(NC(C)=O)c(=C)c(O)c3n2CC1 |c:6|
Show InChI InChI=1S/C16H17N3O6/c1-7-11(17-8(2)20)15(23)12-13(14(7)22)19-5-4-9(16(19)18-12)25-10(21)6-24-3/h22-23H,1,4-6H2,2-3H3,(H,17,20)
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n/an/a 2.15E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80736
PNG
(4-[[1-oxo-2-[[6-(2-pyridinyl)-3-pyridazinyl]thio]e...)
Show SMILES CCOC(=O)c1ccc(NC(=O)CSc2ccc(nn2)-c2ccccn2)cc1
Show InChI InChI=1S/C20H18N4O3S/c1-2-27-20(26)14-6-8-15(9-7-14)22-18(25)13-28-19-11-10-17(23-24-19)16-5-3-4-12-21-16/h3-12H,2,13H2,1H3,(H,22,25)
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n/an/a 2.15E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80687
PNG
(MLS000084034 | SMR000048761 | cid_667382)
Show SMILES CC(C)c1nc2oc3c(NCC4CCCO4)ncnc3c2c2CC(C)(C)OCc12
Show InChI InChI=1S/C22H28N4O3/c1-12(2)17-15-10-28-22(3,4)8-14(15)16-18-19(29-21(16)26-17)20(25-11-24-18)23-9-13-6-5-7-27-13/h11-13H,5-10H2,1-4H3,(H,23,24,25)
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n/an/a 2.36E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM53434
PNG
(4-(1-piperidinyl)-1,2-naphthalenedione | 4-(1-pipe...)
Show SMILES O=C1C=C(N2CCCCC2)c2ccccc2C1=O |t:2|
Show InChI InChI=1S/C15H15NO2/c17-14-10-13(16-8-4-1-5-9-16)11-6-2-3-7-12(11)15(14)18/h2-3,6-7,10H,1,4-5,8-9H2
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n/an/a 2.39E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM34736
PNG
(1,4-diketo-3-(4-methoxyphenyl)naphthalene-2-carbox...)
Show SMILES CCOC(=O)C1=C(C(=O)c2ccccc2C1=O)c1ccc(OC)cc1 |t:5|
Show InChI InChI=1S/C20H16O5/c1-3-25-20(23)17-16(12-8-10-13(24-2)11-9-12)18(21)14-6-4-5-7-15(14)19(17)22/h4-11H,3H2,1-2H3
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n/an/a 2.44E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80723
PNG
(3-(4-Fluoro-phenyl)-10-methyl-2-thiophen-2-yl-3H,1...)
Show SMILES Cn1c2ccccc2c(=O)c2c1nc(-c1cccs1)n(-c1ccc(F)cc1)c2=O
Show InChI InChI=1S/C22H14FN3O2S/c1-25-16-6-3-2-5-15(16)19(27)18-21(25)24-20(17-7-4-12-29-17)26(22(18)28)14-10-8-13(23)9-11-14/h2-12H,1H3
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n/an/a 2.50E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80726
PNG
(2-(5-Isopropyl-2,2-dimethyl-1,4-dihydro-2H-3,7-dio...)
Show SMILES CC(C)c1nc2oc3c(NCCO)ncnc3c2c2CC(C)(C)OCc12
Show InChI InChI=1S/C19H24N4O3/c1-10(2)14-12-8-25-19(3,4)7-11(12)13-15-16(26-18(13)23-14)17(20-5-6-24)22-9-21-15/h9-10,24H,5-8H2,1-4H3,(H,20,21,22)
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n/an/a 2.82E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM48038
PNG
(4-[(E)-[3-(2-methylanilino)-4-oxo-1-naphthalenylid...)
Show SMILES Cc1ccccc1NC1=CC(=NS(=O)(=O)c2ccc(cc2)C(O)=O)c2ccccc2C1=O |w:11.12,t:9|
Show InChI InChI=1S/C24H18N2O5S/c1-15-6-2-5-9-20(15)25-22-14-21(18-7-3-4-8-19(18)23(22)27)26-32(30,31)17-12-10-16(11-13-17)24(28)29/h2-14,25H,1H3,(H,28,29)
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n/an/a 2.84E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM42233
PNG
(4-ethyl-N-[(1Z)-4-oxo-3-(1H-1,2,4-triazol-3-ylthio...)
Show SMILES CCc1ccc(cc1)S(=O)(=O)N=C1C=C(Sc2nnc[nH]2)C(=O)c2ccccc12 |w:11.11,t:14|
Show InChI InChI=1S/C20H16N4O3S2/c1-2-13-7-9-14(10-8-13)29(26,27)24-17-11-18(28-20-21-12-22-23-20)19(25)16-6-4-3-5-15(16)17/h3-12H,2H2,1H3,(H,21,22,23)
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n/an/a 2.85E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80757
PNG
(MLS002701980 | N-(3-chloro-1,4-diketo-2-naphthyl)b...)
Show SMILES CCCC(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O |c:6|
Show InChI InChI=1S/C14H12ClNO3/c1-2-5-10(17)16-12-11(15)13(18)8-6-3-4-7-9(8)14(12)19/h3-4,6-7H,2,5H2,1H3,(H,16,17)
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n/an/a 3.06E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM48729
PNG
(4-Methyl-N-[4-oxo-3-(2H-[1,2,4]triazol-3-ylsulfany...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N=C1C=C(Sc2nnc[nH]2)C(=O)c2ccccc12 |w:10.10,t:13|
Show InChI InChI=1S/C19H14N4O3S2/c1-12-6-8-13(9-7-12)28(25,26)23-16-10-17(27-19-20-11-21-22-19)18(24)15-5-3-2-4-14(15)16/h2-11H,1H3,(H,20,21,22)
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n/an/a 3.29E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80763
PNG
(2,6-Dimethoxy-1,4-benzoquinone | 2,6-dimethoxy-p-b...)
Show SMILES COC1=CC(=O)C=C(OC)C1=O |t:2,6|
Show InChI InChI=1S/C8H8O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3-4H,1-2H3
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n/an/a 3.54E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80697
PNG
(2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2...)
Show SMILES Cc1cc(C)n2nc(SCc3nnc(SCc4ccccc4C)s3)nc2n1
Show InChI InChI=1S/C18H18N6S3/c1-11-6-4-5-7-14(11)9-26-18-22-21-15(27-18)10-25-17-20-16-19-12(2)8-13(3)24(16)23-17/h4-8H,9-10H2,1-3H3
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n/an/a 3.71E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80067
PNG
(MLS002693850 | N-(1,4-diketo-2-naphthyl)benzamide ...)
Show SMILES O=C(NC1=CC(=O)c2ccccc2C1=O)c1ccccc1 |t:3|
Show InChI InChI=1S/C17H11NO3/c19-15-10-14(16(20)13-9-5-4-8-12(13)15)18-17(21)11-6-2-1-3-7-11/h1-10H,(H,18,21)
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n/an/a 4.01E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM47968
PNG
(MLS000686315 | N-[4-({(4Z)-1-oxo-4-[(thien-2-ylsul...)
Show SMILES CC(=O)Nc1ccc(NC2=CC(=NS(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1 |w:12.12,t:9|
Show InChI InChI=1S/C22H17N3O4S2/c1-14(26)23-15-8-10-16(11-9-15)24-20-13-19(17-5-2-3-6-18(17)22(20)27)25-31(28,29)21-7-4-12-30-21/h2-13,24H,1H3,(H,23,26)
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n/an/a 4.20E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM48771
PNG
((Z)-2-butenedioic acid;2-[[2-(methylaminomethyl)ph...)
Show SMILES CNCc1ccccc1Sc1cc(O)ccc1O
Show InChI InChI=1S/C14H15NO2S/c1-15-9-10-4-2-3-5-13(10)18-14-8-11(16)6-7-12(14)17/h2-8,15-17H,9H2,1H3
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n/an/a 4.58E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80075
PNG
(7-bromanyl-6-methoxy-quinoline-5,8-dione | 7-bromo...)
Show SMILES COC1=C(Br)C(=O)c2ncccc2C1=O |c:2|
Show InChI InChI=1S/C10H6BrNO3/c1-15-10-6(11)9(14)7-5(8(10)13)3-2-4-12-7/h2-4H,1H3
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n/an/a 4.89E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80753
PNG
(4-(2-hydroxy-1-naphthalenyl)naphthalene-1,2-dione ...)
Show SMILES Oc1ccc2ccccc2c1C1=CC(=O)C(=O)c2ccccc12 |t:13|
Show InChI InChI=1S/C20H12O3/c21-17-10-9-12-5-1-2-6-13(12)19(17)16-11-18(22)20(23)15-8-4-3-7-14(15)16/h1-11,21H
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n/an/a 5.10E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80719
PNG
(5-Isopropyl-2,2-dimethyl-1,4-dihydro-2H,9H-3,7-dio...)
Show SMILES CC(C)c1nc2oc3c([nH]cnc3=O)c2c2CC(C)(C)OCc12
Show InChI InChI=1S/C17H19N3O3/c1-8(2)12-10-6-22-17(3,4)5-9(10)11-13-14(23-16(11)20-12)15(21)19-7-18-13/h7-8H,5-6H2,1-4H3,(H,18,19,21)
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n/an/a 5.26E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80690
PNG
(5-cyclopropyl-7-(difluoromethyl)-N-(2-phenylethyl)...)
Show SMILES FC(F)c1cc(nc2c(cnn12)C(=O)NCCc1ccccc1)C1CC1
Show InChI InChI=1S/C19H18F2N4O/c20-17(21)16-10-15(13-6-7-13)24-18-14(11-23-25(16)18)19(26)22-9-8-12-4-2-1-3-5-12/h1-5,10-11,13,17H,6-9H2,(H,22,26)
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n/an/a 5.54E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM73187
PNG
(MLS-0374982.0001 | N-(2,4-dimethoxyphenyl)-2-[6-(f...)
Show SMILES COc1ccc(NC(=O)CSc2ccc(nn2)-c2ccco2)c(OC)c1
Show InChI InChI=1S/C18H17N3O4S/c1-23-12-5-6-13(16(10-12)24-2)19-17(22)11-26-18-8-7-14(20-21-18)15-4-3-9-25-15/h3-10H,11H2,1-2H3,(H,19,22)
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n/an/a 5.55E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80733
PNG
(MLS001218974 | N-(2-Bromo-4-nitro-phenyl)-2-(5-pyr...)
Show SMILES [O-][N+](=O)c1ccc(NC(=O)CSc2nnc([nH]2)-c2cccnc2)c(Br)c1
Show InChI InChI=1S/C15H11BrN6O3S/c16-11-6-10(22(24)25)3-4-12(11)18-13(23)8-26-15-19-14(20-21-15)9-2-1-5-17-7-9/h1-7H,8H2,(H,18,23)(H,19,20,21)
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n/an/a 5.71E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM48029
PNG
(4-[(E)-[3-(2-carbomethoxyanilino)-4-keto-1-naphthy...)
Show SMILES COC(=O)c1ccccc1NC1=CC(=NS(=O)(=O)c2ccc(cc2)C(O)=O)c2ccccc2C1=O |w:14.15,t:12|
Show InChI InChI=1S/C25H18N2O7S/c1-34-25(31)19-8-4-5-9-20(19)26-22-14-21(17-6-2-3-7-18(17)23(22)28)27-35(32,33)16-12-10-15(11-13-16)24(29)30/h2-14,26H,1H3,(H,29,30)
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n/an/a 5.77E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM48036
PNG
(3-[[(4E)-4-(4-ethylphenyl)sulfonylimino-1-keto-2-n...)
Show SMILES CCc1ccc(cc1)S(=O)(=O)N=C1C=C(Nc2cccc(c2)C(O)=O)C(=O)c2ccccc12 |w:11.11,t:14|
Show InChI InChI=1S/C25H20N2O5S/c1-2-16-10-12-19(13-11-16)33(31,32)27-22-15-23(24(28)21-9-4-3-8-20(21)22)26-18-7-5-6-17(14-18)25(29)30/h3-15,26H,2H2,1H3,(H,29,30)
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n/an/a 5.83E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM50250
PNG
((NZ)-4-isopropyl-N-[4-keto-3-(1H-1,2,4-triazol-5-y...)
Show SMILES CC(C)c1ccc(cc1)S(=O)(=O)N=C1C=C(Sc2nnc[nH]2)C(=O)c2ccccc12 |w:12.12,t:15|
Show InChI InChI=1S/C21H18N4O3S2/c1-13(2)14-7-9-15(10-8-14)30(27,28)25-18-11-19(29-21-22-12-23-24-21)20(26)17-6-4-3-5-16(17)18/h3-13H,1-2H3,(H,22,23,24)
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n/an/a 5.87E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM48030
PNG
(4-[(E)-[3-(2-fluoroanilino)-4-keto-1-naphthylidene...)
Show SMILES OC(=O)c1ccc(cc1)S(=O)(=O)N=C1C=C(Nc2ccccc2F)C(=O)c2ccccc12 |w:12.12,t:15|
Show InChI InChI=1S/C23H15FN2O5S/c24-18-7-3-4-8-19(18)25-21-13-20(16-5-1-2-6-17(16)22(21)27)26-32(30,31)15-11-9-14(10-12-15)23(28)29/h1-13,25H,(H,28,29)
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n/an/a 6.02E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80718
PNG
(MLS000419093 | N-[2-(2-keto-7-methyl-1H-quinolin-3...)
Show SMILES Cc1ccc2cc(CCNC(=O)c3ccc(cc3)S(=O)(=O)N3CCCCC3)c(=O)[nH]c2c1
Show InChI InChI=1S/C24H27N3O4S/c1-17-5-6-19-16-20(24(29)26-22(19)15-17)11-12-25-23(28)18-7-9-21(10-8-18)32(30,31)27-13-3-2-4-14-27/h5-10,15-16H,2-4,11-14H2,1H3,(H,25,28)(H,26,29)
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n/an/a 6.04E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM47978
PNG
((NZ)-N-[3-(4-hydroxyanilino)-4-keto-1-naphthyliden...)
Show SMILES Oc1ccc(NC2=CC(=NS(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1 |w:9.9,t:6|
Show InChI InChI=1S/C20H14N2O4S2/c23-14-9-7-13(8-10-14)21-18-12-17(15-4-1-2-5-16(15)20(18)24)22-28(25,26)19-6-3-11-27-19/h1-12,21,23H
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n/an/a 6.28E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM33159
PNG
(MLS000392833 | N-[3-[(1,1-diketothiolan-3-yl)amino...)
Show SMILES O=C(NC1=C(NC2CCS(=O)(=O)C2)C(=O)c2ccccc2C1=O)c1ccccc1 |c:3|
Show InChI InChI=1S/C21H18N2O5S/c24-19-15-8-4-5-9-16(15)20(25)18(23-21(26)13-6-2-1-3-7-13)17(19)22-14-10-11-29(27,28)12-14/h1-9,14,22H,10-12H2,(H,23,26)
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n/an/a 6.33E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80743
PNG
(2,3,5-trimethoxy-p-benzoquinone | 2,3,5-trimethoxy...)
Show SMILES COC1=CC(=O)C(OC)=C(OC)C1=O |t:2,8|
Show InChI InChI=1S/C9H10O5/c1-12-6-4-5(10)8(13-2)9(14-3)7(6)11/h4H,1-3H3
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n/an/a 6.46E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80702
PNG
(3-(4-Fluoro-phenyl)-10-methyl-2-propyl-3H,10H-pyri...)
Show SMILES CCCc1nc2n(C)c3ccccc3c(=O)c2c(=O)n1-c1ccc(F)cc1
Show InChI InChI=1S/C21H18FN3O2/c1-3-6-17-23-20-18(19(26)15-7-4-5-8-16(15)24(20)2)21(27)25(17)14-11-9-13(22)10-12-14/h4-5,7-12H,3,6H2,1-2H3
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n/an/a 6.47E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM47953
PNG
(MLS000374486 | N-(3-anilino-4-keto-1-naphthylidene...)
Show SMILES O=C1C(Nc2ccccc2)=CC(=NS(=O)(=O)c2cccs2)c2ccccc12 |w:12.13,c:10|
Show InChI InChI=1S/C20H14N2O3S2/c23-20-16-10-5-4-9-15(16)17(22-27(24,25)19-11-6-12-26-19)13-18(20)21-14-7-2-1-3-8-14/h1-13,21H
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n/an/a 6.56E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM48028
PNG
(3-[[(4E)-1-keto-4-tosylimino-2-naphthyl]amino]benz...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N=C1C=C(Nc2cccc(c2)C(O)=O)C(=O)c2ccccc12 |w:10.10,t:13|
Show InChI InChI=1S/C24H18N2O5S/c1-15-9-11-18(12-10-15)32(30,31)26-21-14-22(23(27)20-8-3-2-7-19(20)21)25-17-6-4-5-16(13-17)24(28)29/h2-14,25H,1H3,(H,28,29)
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n/an/a 6.79E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM42248
PNG
(9-(3,6-diketocyclohexa-1,4-dien-1-yl)-2-phenethyl-...)
Show SMILES O=C1CN(CCc2ccccc2)C(=O)C2=C(CCCN12)C1=CC(=O)C=CC1=O |c:27,t:15,23|
Show InChI InChI=1S/C22H20N2O4/c25-16-8-9-19(26)18(13-16)17-7-4-11-24-20(27)14-23(22(28)21(17)24)12-10-15-5-2-1-3-6-15/h1-3,5-6,8-9,13H,4,7,10-12,14H2
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n/an/a 6.85E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM48035
PNG
(4-[[(4E)-4-(4-ethylphenyl)sulfonylimino-1-keto-2-n...)
Show SMILES CCc1ccc(cc1)S(=O)(=O)N=C1C=C(Nc2ccc(cc2)C(O)=O)C(=O)c2ccccc12 |w:11.11,t:14|
Show InChI InChI=1S/C25H20N2O5S/c1-2-16-7-13-19(14-8-16)33(31,32)27-22-15-23(24(28)21-6-4-3-5-20(21)22)26-18-11-9-17(10-12-18)25(29)30/h3-15,26H,2H2,1H3,(H,29,30)
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n/an/a 6.89E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80714
PNG
(2-(1H-benzimidazol-2-ylmethyl)-1,4-benzenediol | 2...)
Show SMILES Oc1ccc(O)c(Cc2nc3ccccc3[nH]2)c1
Show InChI InChI=1S/C14H12N2O2/c17-10-5-6-13(18)9(7-10)8-14-15-11-3-1-2-4-12(11)16-14/h1-7,17-18H,8H2,(H,15,16)
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n/an/a 7.03E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80076
PNG
(2,3-dimethoxy-5-(2-naphthalenylthio)cyclohexa-2,5-...)
Show SMILES COC1=C(OC)C(=O)C(Sc2ccc3ccccc3c2)=CC1=O |c:2,21|
Show InChI InChI=1S/C18H14O4S/c1-21-17-14(19)10-15(16(20)18(17)22-2)23-13-8-7-11-5-3-4-6-12(11)9-13/h3-10H,1-2H3
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n/an/a 7.15E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM68012
PNG
(2-benzoyl-3-phenyl-1,4-naphthoquinone | 2-benzoyl-...)
Show SMILES O=C(C1=C(C(=O)c2ccccc2C1=O)c1ccccc1)c1ccccc1 |t:2|
Show InChI InChI=1S/C23H14O3/c24-21(16-11-5-2-6-12-16)20-19(15-9-3-1-4-10-15)22(25)17-13-7-8-14-18(17)23(20)26/h1-14H
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n/an/a 7.24E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80700
PNG
(2-[3-[5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-ox...)
Show SMILES OCCN1CCN(CC1)C(=O)CSc1nnc(CCCN2C(=O)c3cccc4cccc(C2=O)c34)n1-c1ccccc1
Show InChI InChI=1S/C31H32N6O4S/c38-20-19-34-15-17-35(18-16-34)27(39)21-42-31-33-32-26(37(31)23-9-2-1-3-10-23)13-6-14-36-29(40)24-11-4-7-22-8-5-12-25(28(22)24)30(36)41/h1-5,7-12,38H,6,13-21H2
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n/an/a 7.31E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80737
PNG
(MLS001167226 | N-[2-(2-keto-7-methoxy-1H-quinolin-...)
Show SMILES COc1ccc2cc(CCNC(=O)c3ccc(cc3)S(=O)(=O)N3CCCC3)c(=O)[nH]c2c1
Show InChI InChI=1S/C23H25N3O5S/c1-31-19-7-4-17-14-18(23(28)25-21(17)15-19)10-11-24-22(27)16-5-8-20(9-6-16)32(29,30)26-12-2-3-13-26/h4-9,14-15H,2-3,10-13H2,1H3,(H,24,27)(H,25,28)
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n/an/a 7.34E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM40322
PNG
(2-(1-benzotriazolyl)-3-(4-morpholinyl)naphthalene-...)
Show SMILES O=C1C(N2CCOCC2)=C(C(=O)c2ccccc12)n1nnc2ccccc12 |c:9|
Show InChI InChI=1S/C20H16N4O3/c25-19-13-5-1-2-6-14(13)20(26)18(17(19)23-9-11-27-12-10-23)24-16-8-4-3-7-15(16)21-22-24/h1-8H,9-12H2
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n/an/a 7.58E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM50208827
PNG
(2,3-bis(2-hydroxyethylthio)naphthalene-1,4-dione |...)
Show SMILES OCCSC1=C(SCCO)C(=O)c2ccccc2C1=O |c:4|
Show InChI InChI=1S/C14H14O4S2/c15-5-7-19-13-11(17)9-3-1-2-4-10(9)12(18)14(13)20-8-6-16/h1-4,15-16H,5-8H2
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n/an/a 8.11E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80703
PNG
(2-Ethyl-3-(4-fluoro-phenyl)-10-methyl-3H,10H-pyrim...)
Show SMILES CCc1nc2n(C)c3ccccc3c(=O)c2c(=O)n1-c1ccc(F)cc1
Show InChI InChI=1S/C20H16FN3O2/c1-3-16-22-19-17(18(25)14-6-4-5-7-15(14)23(19)2)20(26)24(16)13-10-8-12(21)9-11-13/h4-11H,3H2,1-2H3
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n/an/a 8.41E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM54763
PNG
(4-[[3-chloranyl-1,4-bis(oxidanylidene)naphthalen-2...)
Show SMILES CC(=O)N(C1=C(Cl)C(=O)c2ccccc2C1=O)c1ccc(cc1)C(O)=O |c:4|
Show InChI InChI=1S/C19H12ClNO5/c1-10(22)21(12-8-6-11(7-9-12)19(25)26)16-15(20)17(23)13-4-2-3-5-14(13)18(16)24/h2-9H,1H3,(H,25,26)
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n/an/a 8.68E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80722
PNG
(3-(4-Fluoro-phenyl)-2,10-dimethyl-3H,10H-pyrimido[...)
Show SMILES Cc1nc2n(C)c3ccccc3c(=O)c2c(=O)n1-c1ccc(F)cc1
Show InChI InChI=1S/C19H14FN3O2/c1-11-21-18-16(17(24)14-5-3-4-6-15(14)22(18)2)19(25)23(11)13-9-7-12(20)8-10-13/h3-10H,1-2H3
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n/an/a 8.78E+3n/an/an/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)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
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* indicates data uncertainty>20%