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PubChem AID 504730

Compile data set for download or QSAR
Found 104 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))		BDBM42405
PNG
(MLS000110376 | N-(2-piperazin-1-yl-1,2-dihydroacen...)
Show SMILES O=S(=O)(NC1C(N2CCNCC2)c2cccc3cccc1c23)c1ccccc1
Show InChI InChI=1S/C22H23N3O2S/c26-28(27,17-8-2-1-3-9-17)24-21-18-10-4-6-16-7-5-11-19(20(16)18)22(21)25-14-12-23-13-15-25/h1-11,21-24H,12-15H2
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n/an/an/an/a 1.17E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM34648
PNG
((4-chlorodithiazol-5-ylidene)-(4,6-dimethyl-2-pyri...)
Show SMILES Cc1cc(C)nc(c1)N=c1ssnc1Cl |w:8.8|
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 4.31E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM48647
PNG
(2-[[2-[[1-(4-methoxyphenyl)-5-tetrazolyl]thio]-1-o...)
Show SMILES CCOC(=O)c1c(C)c(C)sc1NC(=O)CSc1nnnn1-c1ccc(OC)cc1
Show InChI InChI=1S/C19H21N5O4S2/c1-5-28-18(26)16-11(2)12(3)30-17(16)20-15(25)10-29-19-21-22-23-24(19)13-6-8-14(27-4)9-7-13/h6-9H,5,10H2,1-4H3,(H,20,25)
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n/an/an/an/a>8.00E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM48288
PNG
(MLS000565792 | N-ethyl-5-(4-methylphenyl)-6H-1,3,4...)
Show SMILES CCNC1=NN=C(CS1)c1ccc(C)cc1 |c:5,t:3|
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 5.16E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM65994
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 |w:8.7|
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 1.99E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80789
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>8.00E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80792
PNG
(4-methyl-N'-[(E)-(2-oxidanyl-4-oxidanylidene-cyclo...)
Show SMILES Cc1nonc1C(=O)NN=Cc1ccc(O)cc1O |w:9.9|
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>8.00E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM66059
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 1.45E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM57860
PNG
((2Z)-2-[(1-ethyl-8-methyl-2-quinolin-1-iumyl)methy...)
Show SMILES CC[n+]1c(\C=C2/Sc3ccccc3N2C)ccc2cccc(C)c12
Show InChI InChI=1S/C21H21N2S/c1-4-23-17(13-12-16-9-7-8-15(2)21(16)23)14-20-22(3)18-10-5-6-11-19(18)24-20/h5-14H,4H2,1-3H3/q+1
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n/an/an/an/a>8.00E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM67275
PNG
((5E)-5-[(3,4-dimethylphenyl)hydrazinylidene]-8-qui...)
Show SMILES Cc1ccc(cc1C)N=Nc1ccc(O)c2ncccc12 |w:8.8|
Show InChI InChI=1S/C17H15N3O/c1-11-5-6-13(10-12(11)2)19-20-15-7-8-16(21)17-14(15)4-3-9-18-17/h3-10,21H,1-2H3
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n/an/an/an/a 2.17E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80794
PNG
(5-[1-(2-methoxyethyl)-2,5-dimethyl-3-pyrrolyl]-N-[...)
Show SMILES COCCn1c(C)cc(c1C)C1=NN=C(Nc2ccc(cc2)S(=O)(=O)N2CCOCC2)SC1 |t:12,14|
Show InChI InChI=1S/C22H29N5O4S2/c1-16-14-20(17(2)27(16)10-11-30-3)21-15-32-22(25-24-21)23-18-4-6-19(7-5-18)33(28,29)26-8-12-31-13-9-26/h4-7,14H,8-13,15H2,1-3H3,(H,23,25)
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n/an/an/an/a 3.44E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM71373
PNG
(2-chloranyl-3-(pyridin-3-ylmethylamino)naphthalene...)
Show SMILES Oc1c(Cl)c(N=Cc2cccnc2)c(O)c2ccccc12 |w:5.4|
Show InChI InChI=1S/C16H11ClN2O2/c17-13-14(19-9-10-4-3-7-18-8-10)16(21)12-6-2-1-5-11(12)15(13)20/h1-9,20-21H
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n/an/an/an/a 9.25E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM34233
PNG
(2-Phenyl-benzo[d]isoselenazol-3-one | 2-Phenyl-ben...)
Show SMILES O=c1n([se]c2ccccc12)-c1ccccc1
Show InChI InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
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n/an/an/an/a 3.88E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80807
PNG
(3,5-dichlorobenzoic acid [2-(2,2-dimethyl-3-oxo-4H...)
Show SMILES CC1(C)N(C(=O)COC(=O)c2cc(Cl)cc(Cl)c2)c2ccccc2NC1=O
Show InChI InChI=1S/C19H16Cl2N2O4/c1-19(2)18(26)22-14-5-3-4-6-15(14)23(19)16(24)10-27-17(25)11-7-12(20)9-13(21)8-11/h3-9H,10H2,1-2H3,(H,22,26)
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n/an/an/an/a 4.91E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80812
PNG
((phenylmethyl) N-(1-pyridin-2-ylethylideneamino)ca...)
Show SMILES CC(=NNC(=S)SCc1ccccc1)c1ccccn1 |w:2.2|
Show InChI InChI=1S/C15H15N3S2/c1-12(14-9-5-6-10-16-14)17-18-15(19)20-11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,18,19)
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n/an/an/an/a 1.61E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80814
PNG
(MLS002701845 | N'-(1-isoquinolin-1-ylethyl)-4-pyri...)
Show SMILES CC(NNC(=S)N1CCN(CC1)c1ccccn1)c1nccc2ccccc12
Show InChI InChI=1S/C21H24N6S/c1-16(20-18-7-3-2-6-17(18)9-11-23-20)24-25-21(28)27-14-12-26(13-15-27)19-8-4-5-10-22-19/h2-11,16,24H,12-15H2,1H3,(H,25,28)
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n/an/an/an/a 2.19E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80817
PNG
(1-(2-methoxyphenyl)-3-(1-pyridin-2-ylethylideneami...)
Show SMILES COc1ccccc1NC(=S)NN=C(C)c1ccccn1 |w:12.12|
Show InChI InChI=1S/C15H16N4OS/c1-11(12-7-5-6-10-16-12)18-19-15(21)17-13-8-3-4-9-14(13)20-2/h3-10H,1-2H3,(H2,17,19,21)
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n/an/an/an/a 3.03E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80083
PNG
(3'-ketospiro[1,3-dithiole-2,7'-dithiolo[4,3-b]thio...)
Show SMILES COC(=O)C1=C(SC2(S1)c1ssc(=O)c1SC(C(=O)OC)=C2C(=O)OC)C(=O)OC |c:22,t:4|
Show InChI InChI=1S/C16H12O9S5/c1-22-11(17)5-6(12(18)23-2)26-9-10(29-30-15(9)21)16(5)27-7(13(19)24-3)8(28-16)14(20)25-4/h1-4H3
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n/an/an/an/a 3.31E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80824
PNG
(1,3-benzoxazol-2-yl-[1-(3-isoquinolyl)ethylideneam...)
Show SMILES CC(N=Nc1nc2ccccc2o1)c1cc2ccccc2cn1 |w:3.3|
Show InChI InChI=1S/C18H14N4O/c1-12(16-10-13-6-2-3-7-14(13)11-19-16)21-22-18-20-15-8-4-5-9-17(15)23-18/h2-12H,1H3
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n/an/an/an/a 2.24E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM32004
PNG
(2-(3-Oxo-1,3-dihydro-indol-2-ylidene)-indan-1,3-di...)
Show SMILES O=[#6]-1\[#6](-[#7]-c2ccccc-12)=[#6]-1/[#6](=O)-c2ccccc2-[#6]-1=O
Show InChI InChI=1S/C17H9NO3/c19-15-9-5-1-2-6-10(9)16(20)13(15)14-17(21)11-7-3-4-8-12(11)18-14/h1-8,18H
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n/an/an/an/a 2.47E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80766
PNG
(2-(7-fluoro-2-methyl-4-thiazolo[5,4-b]indolyl)acet...)
Show SMILES COC(=O)Cn1c2ccc(F)cc2c2nc(C)sc12
Show InChI InChI=1S/C13H11FN2O2S/c1-7-15-12-9-5-8(14)3-4-10(9)16(13(12)19-7)6-11(17)18-2/h3-5H,6H2,1-2H3
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n/an/an/an/a 8.74E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM64655
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 2.20E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM52656
PNG
(1-[5-acetyl-3-methyl-6-(3-nitrophenyl)-5H-[1,2,4]t...)
Show SMILES CC(=O)[C-]1Sc2nn[c-](C)[n+]2[N+](C(C)=O)=C1c1cccc(c1)[N+]([O-])=O |c:15|
Show InChI InChI=1S/C15H13N5O4S/c1-8(21)14-13(11-5-4-6-12(7-11)20(23)24)19(10(3)22)18-9(2)16-17-15(18)25-14/h4-7H,1-3H3
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n/an/an/an/a 8.32E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM66066
PNG
((E)-3-(4-Methoxy-phenyl)-N-[N'-(pyrazine-2-car...)
Show SMILES COc1ccc(\C=C\C(=O)NC(=S)NNC(=O)c2cnccn2)cc1
Show InChI InChI=1S/C16H15N5O3S/c1-24-12-5-2-11(3-6-12)4-7-14(22)19-16(25)21-20-15(23)13-10-17-8-9-18-13/h2-10H,1H3,(H,20,23)(H2,19,21,22,25)/b7-4+
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n/an/an/an/a 2.23E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80802
PNG
(MLS001212230 | N-(1-benzylbenzimidazol-2-yl)nitrou...)
Show SMILES O=NNc1nc2ccccc2n1Cc1ccccc1
Show InChI InChI=1S/C14H12N4O/c19-17-16-14-15-12-8-4-5-9-13(12)18(14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16,19)
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n/an/an/an/a 1.83E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80808
PNG
(2-(2-amino-6-methylsulfanylpurin-9-yl)-N-[(1R)-1-n...)
Show SMILES CSc1nc(N)nc2n(CC(=O)N[C@H](C)c3cccc4ccccc34)cnc12
Show InChI InChI=1S/C20H20N6OS/c1-12(14-9-5-7-13-6-3-4-8-15(13)14)23-16(27)10-26-11-22-17-18(26)24-20(21)25-19(17)28-2/h3-9,11-12H,10H2,1-2H3,(H,23,27)(H2,21,24,25)/t12-/m1/s1
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n/an/an/an/a 9.10E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM33051
PNG
((4-chlorodithiazol-5-ylidene)-(3,4,5-trimethoxyphe...)
Show SMILES COc1cc(cc(OC)c1OC)\N=c1\ssnc1Cl
Show InChI InChI=1S/C11H11ClN2O3S2/c1-15-7-4-6(5-8(16-2)9(7)17-3)13-11-10(12)14-19-18-11/h4-5H,1-3H3/b13-11+
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n/an/an/an/a 5.69E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80815
PNG
(MLS002701847 | N-(1-thiazol-2-ylethylideneamino)-3...)
Show SMILES CC(=NNC(=S)N1CC2CCC(CC2)C1)c1nccs1
Show InChI InChI=1S/C14H20N4S2/c1-10(13-15-6-7-20-13)16-17-14(19)18-8-11-2-3-12(9-18)5-4-11/h6-7,11-12H,2-5,8-9H2,1H3,(H,17,19)
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n/an/an/an/a 1.83E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80818
PNG
(1-(3-chlorophenyl)-3-(1-pyridin-2-ylethylideneamin...)
Show SMILES CC(=NNC(=S)Nc1cccc(Cl)c1)c1ccccn1 |w:2.2|
Show InChI InChI=1S/C14H13ClN4S/c1-10(13-7-2-3-8-16-13)18-19-14(20)17-12-6-4-5-11(15)9-12/h2-9H,1H3,(H2,17,19,20)
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n/an/an/an/a 615n/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/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80767
PNG
(1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-ethy...)
Show SMILES Cc1ccc2oc(=O)c3cnn(CC(=O)N4CCc5ccccc5C4)c3c2c1
Show InChI InChI=1S/C22H19N3O3/c1-14-6-7-19-17(10-14)21-18(22(27)28-19)11-23-25(21)13-20(26)24-9-8-15-4-2-3-5-16(15)12-24/h2-7,10-11H,8-9,12-13H2,1H3
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n/an/an/an/a 1.60E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80772
PNG
(MLS000533256 | N,N-diethyl-4-(2,4,6-trimethylbenzo...)
Show SMILES CCN(CC)C(=O)c1ccc(cc1)C(=O)c1c(C)cc(C)cc1C
Show InChI InChI=1S/C21H25NO2/c1-6-22(7-2)21(24)18-10-8-17(9-11-18)20(23)19-15(4)12-14(3)13-16(19)5/h8-13H,6-7H2,1-5H3
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n/an/an/an/a>8.00E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80773
PNG
((3-chlorophenyl)-[5-(2,3-dihydro-1,4-benzodioxin-6...)
Show SMILES Clc1cccc(NC2=NN=C(CS2)c2ccc3OCCOc3c2)c1 |c:9,t:7|
Show InChI InChI=1S/C17H14ClN3O2S/c18-12-2-1-3-13(9-12)19-17-21-20-14(10-24-17)11-4-5-15-16(8-11)23-7-6-22-15/h1-5,8-9H,6-7,10H2,(H,19,21)
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n/an/an/an/a 2.32E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80777
PNG
((6E)-6-[[(4-amino-1,2,4-triazol-3-yl)hydrazo]methy...)
Show SMILES Nn1cnnc1N=NCc1cc(Br)cc(Br)c1O |w:7.8|
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>8.00E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM67197
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 |w:12.11|
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 2.87E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM46772
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 6.58E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM46401
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 |w:9.9|
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 2.65E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM65287
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 3.62E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM72507
PNG
((4-chlorodithiazol-5-ylidene)-(5-chloro-2-pyridyl)...)
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 5.03E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM52665
PNG
(1-(5-acetyl-3-methyl-6-phenyl-5H-[1,2,4]triazolo[3...)
Show SMILES CC(=O)N1C(=C(Sc2nnc(C)n12)C(C)=O)c1ccccc1 |c:4|
Show InChI InChI=1S/C15H14N4O2S/c1-9(20)14-13(12-7-5-4-6-8-12)19(11(3)21)18-10(2)16-17-15(18)22-14/h4-8H,1-3H3
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n/an/an/an/a 2.60E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80793
PNG
(3-(1-methyl-2-phenyl-3-indolyl)-3-oxopropanenitril...)
Show SMILES Cn1c(c(C(=O)CC#N)c2ccccc12)-c1ccccc1
Show InChI InChI=1S/C18H14N2O/c1-20-15-10-6-5-9-14(15)17(16(21)11-12-19)18(20)13-7-3-2-4-8-13/h2-10H,11H2,1H3
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MCE
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n/an/an/an/a 3.92E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80799
PNG
(3-[[5-(2-methoxyphenyl)-6H-1,3,4-thiadiazin-2-yl]a...)
Show SMILES COc1ccccc1C1=NN=C(Nc2cccc(c2)S(=O)(=O)N(C)C)SC1 |t:9,11|
Show InChI InChI=1S/C18H20N4O3S2/c1-22(2)27(23,24)14-8-6-7-13(11-14)19-18-21-20-16(12-26-18)15-9-4-5-10-17(15)25-3/h4-11H,12H2,1-3H3,(H,19,21)
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n/an/an/an/a 1.95E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80801
PNG
(8-[2-[(Z)-(1-cyclohexyl-4,6-dioxo-2-sulfanylidene-...)
Show SMILES Cn1c(NNC=C2C(=O)NC(=S)N(C3CCCCC3)C2=O)nc2n(C)c(=O)n(C)c(=O)c12 |w:5.4|
Show InChI InChI=1S/C19H24N8O4S/c1-24-12-13(25(2)19(31)26(3)16(12)30)21-17(24)23-20-9-11-14(28)22-18(32)27(15(11)29)10-7-5-4-6-8-10/h9-10,20H,4-8H2,1-3H3,(H,21,23)(H,22,28,32)
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n/an/an/an/a>8.00E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80819
PNG
(1-(3-methylphenyl)-3-(1-pyridin-2-ylethylideneamin...)
Show SMILES CC(=NNC(=S)Nc1cccc(C)c1)c1ccccn1 |w:2.2|
Show InChI InChI=1S/C15H16N4S/c1-11-6-5-7-13(10-11)17-15(20)19-18-12(2)14-8-3-4-9-16-14/h3-10H,1-2H3,(H2,17,19,20)
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n/an/an/an/a 2.27E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80764
PNG
(MLS000031522 | N-[2-[4-(2-hydroxyethyl)-1-piperazi...)
Show SMILES OCCN1CCN(CC1)C1C(NS(=O)(=O)c2ccccc2)c2cccc3cccc1c23
Show InChI InChI=1S/C24H27N3O3S/c28-17-16-26-12-14-27(15-13-26)24-21-11-5-7-18-6-4-10-20(22(18)21)23(24)25-31(29,30)19-8-2-1-3-9-19/h1-11,23-25,28H,12-17H2
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n/an/an/an/a 1.81E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM34343
PNG
(4-(6-ethylindolo[2,3-b]quinoxalin-2-yl)sulfonylmor...)
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>8.00E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80768
PNG
(1-[2-(1-azepanyl)-2-oxoethyl]-8-methyl-4-[1]benzop...)
Show SMILES Cc1ccc2oc(=O)c3cnn(CC(=O)N4CCCCCC4)c3c2c1
Show InChI InChI=1S/C19H21N3O3/c1-13-6-7-16-14(10-13)18-15(19(24)25-16)11-20-22(18)12-17(23)21-8-4-2-3-5-9-21/h6-7,10-11H,2-5,8-9,12H2,1H3
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n/an/an/an/a 3.41E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80778
PNG
(3-(2-ketochromen-3-yl)-N-(4-pyrrolidinophenyl)benz...)
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 1.36E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM47735
PNG
(3-chloranyl-N-(3,3-dimethylbutan-2-yl)-6-nitro-1-b...)
Show SMILES CC(NC(=O)c1sc2cc(ccc2c1Cl)[N+]([O-])=O)C(C)(C)C
Show InChI InChI=1S/C15H17ClN2O3S/c1-8(15(2,3)4)17-14(19)13-12(16)10-6-5-9(18(20)21)7-11(10)22-13/h5-8H,1-4H3,(H,17,19)
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n/an/an/an/a 2.36E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80779
PNG
(MLS000547762 | N-[2-(4-Methyl-4H-[1,2,4]triazol-3-...)
Show SMILES Cn1cnnc1SC1C(NS(=O)(=O)c2ccccc2)c2cccc3cccc1c23
Show InChI InChI=1S/C21H18N4O2S2/c1-25-13-22-23-21(25)28-20-17-12-6-8-14-7-5-11-16(18(14)17)19(20)24-29(26,27)15-9-3-2-4-10-15/h2-13,19-20,24H,1H3
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n/an/an/an/a 4.67E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM63324
PNG
(3-[[5-(4-ethylphenyl)-6H-1,3,4-thiadiazin-2-yl]ami...)
Show SMILES CCc1ccc(cc1)C1=NN=C(Nc2cccc(c2)S(=O)(=O)N(C)C)SC1 |t:9,11|
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 1.03E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80791
PNG
(1-(1,3-diphenylpropan-2-ylideneamino)-3-(4-morphol...)
Show SMILES O=S(=O)([#7]-1-[#6]-[#6]-[#8]-[#6]-[#6]-1)c1ccc(-[#7]-[#6](=S)-[#7]\[#7]=[#6](/[#6]-c2ccccc2)-[#6]-c2ccccc2)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 7.65E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80796
PNG
((4-fluorophenyl)-[5-(p-tolyl)-6H-1,3,4-thiadiazin-...)
Show SMILES Cc1ccc(cc1)C1=NN=C(Nc2ccc(F)cc2)SC1 |t:8,10|
Show InChI InChI=1S/C16H14FN3S/c1-11-2-4-12(5-3-11)15-10-21-16(20-19-15)18-14-8-6-13(17)7-9-14/h2-9H,10H2,1H3,(H,18,20)
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n/an/an/an/a 1.00E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM66618
PNG
(MLS000830340 | N-[2-(4-acetyl-1-piperazinyl)-1,2-d...)
Show SMILES CC(=O)N1CCN(CC1)C1C(NS(=O)(=O)c2ccccc2)c2cccc3cccc1c23
Show InChI InChI=1S/C24H25N3O3S/c1-17(28)26-13-15-27(16-14-26)24-21-12-6-8-18-7-5-11-20(22(18)21)23(24)25-31(29,30)19-9-3-2-4-10-19/h2-12,23-25H,13-16H2,1H3
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n/an/an/an/a 4.89E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM76715
PNG
((5E)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylene]-2...)
Show SMILES [O-]c1[nH]c(=S)[nH]c1[CH+]c1cc2OCOc2cc1[N+]([O-])=O
Show InChI InChI=1S/C11H5N3O5S/c15-10-6(12-11(20)13-10)1-5-2-8-9(19-4-18-8)3-7(5)14(16)17/h1-3H,4H2
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n/an/an/an/a>8.00E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80809
PNG
(3-[1-methyl-5-[(1-methyl-5-pyridin-3-yl-pyrrol-2-y...)
Show SMILES Cn1c(SSc2ccc(-c3cccnc3)n2C)ccc1-c1cccnc1
Show InChI InChI=1S/C20H18N4S2/c1-23-17(15-5-3-11-21-13-15)7-9-19(23)25-26-20-10-8-18(24(20)2)16-6-4-12-22-14-16/h3-14H,1-2H3
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n/an/an/an/a 1.48E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80821
PNG
(MLS002702263 | N-[1-(6-methyl-2-pyridinyl)ethylide...)
Show SMILES CC(=NNC(=S)N1CCCCC1)c1cccc(C)n1 |w:2.2|
Show InChI InChI=1S/C14H20N4S/c1-11-7-6-8-13(15-11)12(2)16-17-14(19)18-9-4-3-5-10-18/h6-8H,3-5,9-10H2,1-2H3,(H,17,19)
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n/an/an/an/a 1.45E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80770
PNG
(4-(3-bromophenyl)-1,3-thiazol-2-amine | 4-(3-bromo...)
Show SMILES Nc1nc(cs1)-c1cccc(Br)c1
Show InChI InChI=1S/C9H7BrN2S/c10-7-3-1-2-6(4-7)8-5-13-9(11)12-8/h1-5H,(H2,11,12)
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n/an/an/an/a 3.18E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM60234
PNG
((1E)-N-(2,4-dichloroanilino)-2-keto-thiopropionimi...)
Show SMILES CC(=O)C(Sc1cccc2cccnc12)=NNc1ccc(Cl)cc1Cl |w:15.17|
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 1.55E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80785
PNG
((5E)-2,4-dimethyl-5-[2-(p-phenetidino)-4H-1,3,4-th...)
Show SMILES CCOC(=O)c1c(C)[nH]c(c1C)C1=NN=C(Nc2ccc(OCC)cc2)SC1 |t:13,15|
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 1.94E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80786
PNG
(5-(2,5-difluorophenyl)-N-(4-fluorophenyl)-6H-1,3,4...)
Show SMILES Fc1ccc(NC2=NN=C(CS2)c2cc(F)ccc2F)cc1 |c:8,t:6|
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 3.57E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80790
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 5.91E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM57988
PNG
((2-fluorophenyl)-(5-phenyl-6H-1,3,4-thiadiazin-2-y...)
Show SMILES Fc1ccccc1NC1=NN=C(CS1)c1ccccc1 |c:11,t:9|
Show InChI InChI=1S/C15H12FN3S/c16-12-8-4-5-9-13(12)17-15-19-18-14(10-20-15)11-6-2-1-3-7-11/h1-9H,10H2,(H,17,19)
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n/an/an/an/a 2.02E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80797
PNG
((4-morpholinosulfonylphenyl)-[5-(1,2,5-trimethylpy...)
Show SMILES Cc1cc(c(C)n1C)C1=NN=C(Nc2ccc(cc2)S(=O)(=O)N2CCOCC2)SC1 |t:9,11|
Show InChI InChI=1S/C20H25N5O3S2/c1-14-12-18(15(2)24(14)3)19-13-29-20(23-22-19)21-16-4-6-17(7-5-16)30(26,27)25-8-10-28-11-9-25/h4-7,12H,8-11,13H2,1-3H3,(H,21,23)
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n/an/an/an/a 2.47E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80800
PNG
(1,7,7-trimethyl-2-oxidanylidene-N'-[(E)-(2-oxidany...)
Show SMILES CC1(C)C2(C)CCC1(OC2=O)C(=O)NN=Cc1ccc(O)cc1O |w:14.15,TLB:10:9:1:5.6|
Show InChI InChI=1S/C17H20N2O5/c1-15(2)16(3)6-7-17(15,24-14(16)23)13(22)19-18-9-10-4-5-11(20)8-12(10)21/h4-5,8-9,20-21H,6-7H2,1-3H3,(H,19,22)
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n/an/an/an/a>8.00E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80810
PNG
(7-amino-6-chloro-5,8-diketo-naphthalene-2-sulfonam...)
Show SMILES NC1=C(Cl)C(=O)c2ccc(cc2C1=O)S(N)(=O)=O |c:1|
Show InChI InChI=1S/C10H7ClN2O4S/c11-7-8(12)10(15)6-3-4(18(13,16)17)1-2-5(6)9(7)14/h1-3H,12H2,(H2,13,16,17)
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n/an/an/an/a>8.00E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80769
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>8.00E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM65111
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 |w:14.15|
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 6.69E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80784
PNG
(2-[[5-(4-methoxyphenyl)-2-(4-methylsulfanylphenyl)...)
Show SMILES COc1ccc(cc1)-c1nc([nH]c1SCC(=O)Nc1nccs1)-c1ccc(SC)cc1
Show InChI InChI=1S/C22H20N4O2S3/c1-28-16-7-3-14(4-8-16)19-21(31-13-18(27)24-22-23-11-12-30-22)26-20(25-19)15-5-9-17(29-2)10-6-15/h3-12H,13H2,1-2H3,(H,25,26)(H,23,24,27)
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n/an/an/an/a 1.09E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80795
PNG
(5-[2,5-dimethyl-1-(2-oxolanylmethyl)-3-pyrrolyl]-N...)
Show SMILES Cc1cc(c(C)n1CC1CCCO1)C1=NN=C(Nc2ccc(cc2)S(=O)(=O)N2CCOCC2)SC1 |t:15,17|
Show InChI InChI=1S/C24H31N5O4S2/c1-17-14-22(18(2)29(17)15-20-4-3-11-33-20)23-16-34-24(27-26-23)25-19-5-7-21(8-6-19)35(30,31)28-9-12-32-13-10-28/h5-8,14,20H,3-4,9-13,15-16H2,1-2H3,(H,25,27)
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n/an/an/an/a 3.12E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM50673
PNG
(MLS001002736 | N-[4-[2-(4-morpholin-4-ylsulfonylan...)
Show SMILES CC(=O)Nc1ccc(cc1)C1=NN=C(Nc2ccc(cc2)S(=O)(=O)N2CCOCC2)SC1 |t:11,13|
Show InChI InChI=1S/C21H23N5O4S2/c1-15(27)22-17-4-2-16(3-5-17)20-14-31-21(25-24-20)23-18-6-8-19(9-7-18)32(28,29)26-10-12-30-13-11-26/h2-9H,10-14H2,1H3,(H,22,27)(H,23,25)
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n/an/an/an/a 7.92E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM45724
PNG
(4-(3-Chloro-1,4-dioxo-1,4-dihydro-naphthalen-2-yla...)
Show SMILES OC(=O)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1 |c:8|
Show InChI InChI=1S/C17H10ClNO4/c18-13-14(19-10-7-5-9(6-8-10)17(22)23)16(21)12-4-2-1-3-11(12)15(13)20/h1-8,19H,(H,22,23)
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n/an/an/an/a 5.62E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80804
PNG
(2-Ethyl-3-methyl-1-methylamino-benzo[4,5]imidazo[1...)
Show SMILES CCc1c(C)c(C#N)c2nc3ccccc3n2c1NC
Show InChI InChI=1S/C16H16N4/c1-4-11-10(2)12(9-17)16-19-13-7-5-6-8-14(13)20(16)15(11)18-3/h5-8,18H,4H2,1-3H3
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n/an/an/an/a 4.48E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80806
PNG
(3-(1,3-diketobenzo[de]isoquinolin-2-yl)propyl-[6-[...)
Show SMILES C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(C1=O)c23)CCCN1C(=O)c2cccc3cccc(C1=O)c23
Show InChI InChI=1S/C40H48N4O4/c1-43(2,27-13-23-41-37(45)31-19-9-15-29-16-10-20-32(35(29)31)38(41)46)25-7-5-6-8-26-44(3,4)28-14-24-42-39(47)33-21-11-17-30-18-12-22-34(36(30)33)40(42)48/h9-12,15-22H,5-8,13-14,23-28H2,1-4H3/q+2
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n/an/an/an/a 2.04E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80811
PNG
(4-cycloheptyl-N-(1-pyridin-2-ylethylideneamino)pip...)
Show SMILES CC(=NNC(=S)N1CCN(CC1)C1CCCCCC1)c1ccccn1 |w:2.2|
Show InChI InChI=1S/C19H29N5S/c1-16(18-10-6-7-11-20-18)21-22-19(25)24-14-12-23(13-15-24)17-8-4-2-3-5-9-17/h6-7,10-11,17H,2-5,8-9,12-15H2,1H3,(H,22,25)
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n/an/an/an/a 8.14E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80820
PNG
(1-(2-pyridinylmethyl)-3-(2-pyridinylmethylideneami...)
Show SMILES S=C(NCc1ccccn1)NN=Cc1ccccn1 |w:11.11|
Show InChI InChI=1S/C13H13N5S/c19-13(16-9-11-5-1-3-7-14-11)18-17-10-12-6-2-4-8-15-12/h1-8,10H,9H2,(H2,16,18,19)
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n/an/an/an/a 2.78E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM78862
PNG
(1-benzyl-N-[3-(diethylamino)propyl]-2-hydroxy-4-ke...)
Show SMILES CCN(CC)CCCNC(=O)c1c(O)c2ccccc2n(Cc2ccccc2)c1=O
Show InChI InChI=1S/C24H29N3O3/c1-3-26(4-2)16-10-15-25-23(29)21-22(28)19-13-8-9-14-20(19)27(24(21)30)17-18-11-6-5-7-12-18/h5-9,11-14,28H,3-4,10,15-17H2,1-2H3,(H,25,29)
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n/an/an/an/a>8.00E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM37658
PNG
(3-(furan-2-carbonyl)-4-hydroxy-1-[2-(2-hydroxyetho...)
Show SMILES COCc1cc(ccc1O)C1C(C(=O)c2ccco2)C(=O)C(=O)N1CCOCCO
Show InChI InChI=1S/C21H23NO8/c1-28-12-14-11-13(4-5-15(14)24)18-17(19(25)16-3-2-8-30-16)20(26)21(27)22(18)6-9-29-10-7-23/h2-5,8,11,17-18,23-24H,6-7,9-10,12H2,1H3
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n/an/an/an/a>8.00E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80771
PNG
(4-[4-(4-tert-butylphenoxy)-6-methyl-2-pyrimidinyl]...)
Show SMILES Cc1cc(Oc2ccc(cc2)C(C)(C)C)nc(n1)N1CCOCC1
Show InChI InChI=1S/C19H25N3O2/c1-14-13-17(21-18(20-14)22-9-11-23-12-10-22)24-16-7-5-15(6-8-16)19(2,3)4/h5-8,13H,9-12H2,1-4H3
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n/an/an/an/a>8.00E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80775
PNG
(1-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-(3,4...)
Show SMILES CC(C)(C)c1ccc(cc1)-c1csc(NNC2=NCCCCC2)n1 |t:17|
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 3.81E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80787
PNG
(5-(2-fluorophenyl)-N-(2-methylphenyl)-6H-1,3,4-thi...)
Show SMILES Cc1ccccc1NC1=NN=C(CS1)c1ccccc1F |c:11,t:9|
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 2.70E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80788
PNG
((5E)-2,4-dimethyl-5-[2-(o-anisidino)-4H-1,3,4-thia...)
Show SMILES CCOC(=O)c1c(C)[nH]c(c1C)C1=NN=C(Nc2ccccc2OC)SC1 |t:13,15|
Show InChI InChI=1S/C19H22N4O3S/c1-5-26-18(24)16-11(2)17(20-12(16)3)14-10-27-19(23-22-14)21-13-8-6-7-9-15(13)25-4/h6-9,20H,5,10H2,1-4H3,(H,21,23)
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n/an/an/an/a 1.50E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM63662
PNG
(1,3-dihydroindole-2-thione | MLS000770190 | SMR000...)
Show SMILES S=C1Cc2ccccc2N1
Show InChI InChI=1S/C8H7NS/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10)
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n/an/an/an/a 1.80E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80798
PNG
(3-[[5-(2,4-dimethoxyphenyl)-6H-1,3,4-thiadiazin-2-...)
Show SMILES COc1ccc(C2=NN=C(Nc3cc(ccc3C)S(=O)(=O)N(C)C)SC2)c(OC)c1 |t:6,8|
Show InChI InChI=1S/C20H24N4O4S2/c1-13-6-8-15(30(25,26)24(2)3)11-17(13)21-20-23-22-18(12-29-20)16-9-7-14(27-4)10-19(16)28-5/h6-11H,12H2,1-5H3,(H,21,23)
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n/an/an/an/a 1.85E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80803
PNG
(2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine...)
Show SMILES Nc1nc(nc2ccccc12)N1CCN(CC1)c1ccccn1
Show InChI InChI=1S/C17H18N6/c18-16-13-5-1-2-6-14(13)20-17(21-16)23-11-9-22(10-12-23)15-7-3-4-8-19-15/h1-8H,9-12H2,(H2,18,20,21)
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n/an/an/an/a 2.54E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80813
PNG
(MLS002701825 | N-[1-(6-methyl-2-pyridinyl)ethylide...)
Show SMILES CC(=NNC(=S)N1CC2CCC(CC2)C1)c1cccc(C)n1
Show InChI InChI=1S/C17H24N4S/c1-12-4-3-5-16(18-12)13(2)19-20-17(22)21-10-14-6-7-15(11-21)9-8-14/h3-5,14-15H,6-11H2,1-2H3,(H,20,22)
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n/an/an/an/a>8.00E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80816
PNG
(MLS002702135 | SMR001565700 | cid_325517)
Show SMILES CC1OC2(CC3N4C(=O)C5(CO)SSC4(CC3(O)C2OC(C)=O)C(=O)N5C)C(=O)C1(C)C |TLB:24:23:13.12:6.7,26:25:13.12:6.7|
Show InChI InChI=1S/C20H26N2O8S2/c1-9-16(3,4)12(25)18(30-9)6-11-17(28,13(18)29-10(2)24)7-19-14(26)21(5)20(8-23,32-31-19)15(27)22(11)19/h9,11,13,23,28H,6-8H2,1-5H3
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n/an/an/an/a 212n/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/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80822
PNG
(3-[[phenyl(2-pyridinyl)methylidene]amino]-1,1-bis(...)
Show SMILES S=C(NN=C(c1ccccc1)c1ccccn1)N(Cc1ccccn1)Cc1ccccn1 |w:3.2|
Show InChI InChI=1S/C25H22N6S/c32-25(30-29-24(20-10-2-1-3-11-20)23-14-6-9-17-28-23)31(18-21-12-4-7-15-26-21)19-22-13-5-8-16-27-22/h1-17H,18-19H2,(H,30,32)
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n/an/an/an/a 1.78E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80823
PNG
(MLS002702391 | N-(1-pyrimidin-4-ylethylideneamino)...)
Show SMILES CC(=NNC(=S)N1CC2CCC(CC2)C1)c1ccncn1
Show InChI InChI=1S/C15H21N5S/c1-11(14-6-7-16-10-17-14)18-19-15(21)20-8-12-2-3-13(9-20)5-4-12/h6-7,10,12-13H,2-5,8-9H2,1H3,(H,19,21)
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n/an/an/an/a 1.33E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80825
PNG
(7,10-dimethylnaphtho[2,1-b]quinolizin-12-ium;perch...)
Show SMILES Cc1ccc2c(C)c3ccc4ccccc4c3c[n+]2c1
Show InChI InChI=1S/C19H16N/c1-13-7-10-19-14(2)16-9-8-15-5-3-4-6-17(15)18(16)12-20(19)11-13/h3-12H,1-2H3/q+1
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n/an/an/an/a 1.42E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80765
PNG
(8-(3,4-dimethoxyphenyl)-1,3-dimethyl-7-[(3-phenyl-...)
Show SMILES COc1ccc(cc1OC)-c1nc2n(C)c(=O)n(C)c(=O)c2n1CC1CC(=NO1)c1ccccc1 |c:29|
Show InChI InChI=1S/C25H25N5O5/c1-28-23-21(24(31)29(2)25(28)32)30(14-17-13-18(27-35-17)15-8-6-5-7-9-15)22(26-23)16-10-11-19(33-3)20(12-16)34-4/h5-12,17H,13-14H2,1-4H3
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n/an/an/an/a 3.34E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM46685
PNG
((4-chlorodithiazol-5-ylidene)-(p-tolyl)amine | 4-c...)
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 5.90E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80774
PNG
(5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyp...)
Show SMILES COc1ccc(NC2=NN=C(CS2)c2ccc3OCCOc3c2)cc1 |c:9,t:7|
Show InChI InChI=1S/C18H17N3O3S/c1-22-14-5-3-13(4-6-14)19-18-21-20-15(11-25-18)12-2-7-16-17(10-12)24-9-8-23-16/h2-7,10H,8-9,11H2,1H3,(H,19,21)
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n/an/an/an/a 2.50E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM74476
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 |w:11.11|
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>8.00E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80776
PNG
(2-Acetylamino-5-benzyl-4-methyl-thiophene-3-carbox...)
Show SMILES COC(=O)c1c(C)c(Cc2ccccc2)sc1NC(C)=O
Show InChI InChI=1S/C16H17NO3S/c1-10-13(9-12-7-5-4-6-8-12)21-15(17-11(2)18)14(10)16(19)20-3/h4-8H,9H2,1-3H3,(H,17,18)
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n/an/an/an/a 2.39E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80780
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 3.92E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80781
PNG
((5E)-5-(2-anilino-4H-1,3,4-thiadiazin-5-ylidene)-2...)
Show SMILES CCOC(=O)c1c(C)[nH]c(c1C)C1=NN=C(Nc2ccccc2)SC1 |t:13,15|
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 2.43E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80782
PNG
(2-(1H-indol-3-yl)-N-(4-methoxy-3-piperidin-1-ylsul...)
Show SMILES COc1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1S(=O)(=O)N1CCCCC1
Show InChI InChI=1S/C22H25N3O4S/c1-29-20-10-9-17(14-21(20)30(27,28)25-11-5-2-6-12-25)24-22(26)13-16-15-23-19-8-4-3-7-18(16)19/h3-4,7-10,14-15,23H,2,5-6,11-13H2,1H3,(H,24,26)
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n/an/an/an/a>8.00E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80783
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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n/an/an/an/a 1.15E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM43164
PNG
(MLS000711584 | N-(3-pyridinylmethylideneamino)-2-(...)
Show SMILES O=C(CSc1cccc2cccnc12)NN=Cc1cccnc1 |w:15.16|
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 2.76E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM64731
PNG
(MLS001212827 | N-[[4-(diethylamino)phenyl]-(8-hydr...)
Show SMILES CCCCC(=O)NC(c1ccc(cc1)N(CC)CC)c1ccc2cccnc2c1O
Show InChI InChI=1S/C25H31N3O2/c1-4-7-10-22(29)27-23(19-11-14-20(15-12-19)28(5-2)6-3)21-16-13-18-9-8-17-26-24(18)25(21)30/h8-9,11-17,23,30H,4-7,10H2,1-3H3,(H,27,29)
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n/an/an/an/a 1.33E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80805
PNG
(1H-indazole-3-carboxylic acid [2-(3-bromophenyl)-2...)
Show SMILES Brc1cccc(c1)C(=O)COC(=O)c1n[nH]c2ccccc12
Show InChI InChI=1S/C16H11BrN2O3/c17-11-5-3-4-10(8-11)14(20)9-22-16(21)15-12-6-1-2-7-13(12)18-19-15/h1-8H,9H2,(H,18,19)
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n/an/an/an/a>8.00E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM61259
PNG
(4-[3-[(5E)-5-(4-ethoxybenzylidene)-4-keto-2-thioxo...)
Show SMILES CCOc1ccc(\C=C2\SC(=S)N(CCC(=O)Nc3ccc(cc3)C(O)=O)C2=O)cc1
Show InChI InChI=1S/C22H20N2O5S2/c1-2-29-17-9-3-14(4-10-17)13-18-20(26)24(22(30)31-18)12-11-19(25)23-16-7-5-15(6-8-16)21(27)28/h3-10,13H,2,11-12H2,1H3,(H,23,25)(H,27,28)/b18-13+
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n/an/an/an/a>8.00E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM33086
PNG
((4-chloro-2,5-dimethoxy-phenyl)-(4-chlorodithiazol...)
Show SMILES COc1cc(\N=c2\ssnc2Cl)c(OC)cc1Cl
Show InChI InChI=1S/C10H8Cl2N2O2S2/c1-15-7-4-6(8(16-2)3-5(7)11)13-10-9(12)14-18-17-10/h3-4H,1-2H3/b13-10+
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n/an/an/an/a 2.72E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))		BDBM80826
PNG
((5-acetyloxy-9,10-dioxo-1,4,4a,9a-tetrahydroanthra...)
Show SMILES CC(=O)OC1C=CCc2c(O)c3c(OC(C)=O)cccc3c(O)c12 |c:5|
Show InChI InChI=1S/C18H16O6/c1-9(19)23-13-7-3-5-11-15(13)17(21)12-6-4-8-14(24-10(2)20)16(12)18(11)22/h3-5,7-8,14,21-22H,6H2,1-2H3
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n/an/an/an/a 5.16E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


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

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2R78CQV
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%