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Compile Data Set for Download or QSAR

Found 318 hits Enz. Inhib. hit(s) with all data for entry = 3910   
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
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM34595
PNG
(4-(5-chloro-3-methyl-1-phenyl-4-pyrazolyl)-6-methy...)
Show SMILES CCOC(=O)C1C(NC(=O)N=C1C)c1c(C)nn(c1Cl)-c1ccccc1 |c:10|
Show InChI InChI=1S/C18H19ClN4O3/c1-4-26-17(24)14-10(2)20-18(25)21-15(14)13-11(3)22-23(16(13)19)12-8-6-5-7-9-12/h5-9,14-15H,4H2,1-3H3,(H,21,25)
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n/an/a 3.74E+3n/an/an/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM31044
PNG
(1-Ethyl-6-methyl-3-thiophen-2-yl-1H-pyrimido[5,4-e...)
Show SMILES CCn1nc(nc2c1nc(=O)n(C)c2=O)-c1cccs1
Show InChI InChI=1S/C12H11N5O2S/c1-3-17-10-8(11(18)16(2)12(19)14-10)13-9(15-17)7-5-4-6-20-7/h4-6H,3H2,1-2H3
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n/an/a 7.67E+3n/an/an/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM34579
PNG
(4-[[cyclohexyl(methyl)amino]methyl]-3-hydroxy-6-be...)
Show SMILES CN(Cc1c(O)ccc2c3ccccc3c(=O)oc12)C1CCCCC1
Show InChI InChI=1S/C21H23NO3/c1-22(14-7-3-2-4-8-14)13-18-19(23)12-11-16-15-9-5-6-10-17(15)21(24)25-20(16)18/h5-6,9-12,14,23H,2-4,7-8,13H2,1H3
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n/an/a 8.72E+3n/an/an/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM34334
PNG
(MLS000055225 | N-[1,3-benzothiazol-2-yl(phenyl)pho...)
Show SMILES O=P(Nc1nccs1)(c1nc2ccccc2s1)c1ccccc1
Show InChI InChI=1S/C16H12N3OPS2/c20-21(12-6-2-1-3-7-12,19-15-17-10-11-22-15)16-18-13-8-4-5-9-14(13)23-16/h1-11H,(H,17,19,20)
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n/an/a 3.27E+4n/an/an/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		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/a 1.01E+5n/an/an/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38514
PNG
(MLS000076301 | N-(2,5-Diethoxy-phenyl)-2-[4-(2,3-d...)
Show SMILES CCOc1ccc(OCC)c(NC(=O)CN2CCN(CC2)c2cccc(C)c2C)c1
Show InChI InChI=1S/C24H33N3O3/c1-5-29-20-10-11-23(30-6-2)21(16-20)25-24(28)17-26-12-14-27(15-13-26)22-9-7-8-18(3)19(22)4/h7-11,16H,5-6,12-15,17H2,1-4H3,(H,25,28)
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SRMLSC

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Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38515
PNG
(1-Ethanesulfonyl-4-(4-methyl-cyclohexyl)-piperazin...)
Show SMILES CCS(=O)(=O)N1CCN(CC1)C1CCC(C)CC1 |(9.68,.83,;11.01,1.6,;11.01,3.14,;9.47,3.14,;12.55,3.14,;11.01,4.68,;12.34,5.45,;12.34,6.99,;11.01,7.76,;9.68,6.99,;9.68,5.45,;11.01,9.3,;12.34,10.07,;12.34,11.61,;11.01,12.38,;11.01,13.92,;9.68,11.61,;9.68,10.07,)|
Show InChI InChI=1S/C13H26N2O2S/c1-3-18(16,17)15-10-8-14(9-11-15)13-6-4-12(2)5-7-13/h12-13H,3-11H2,1-2H3
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38516
PNG
(1-(4-Bicyclo[2.2.1]hept-5-en-2-ylmethyl-piperazin-...)
Show SMILES [H]C12CC(CN3CCN(CC3)C(=O)COc3ccccc3)C([H])(C1)C=C2 |c:27,THB:4:3:23:24.25|
Show InChI InChI=1S/C20H26N2O2/c23-20(15-24-19-4-2-1-3-5-19)22-10-8-21(9-11-22)14-18-13-16-6-7-17(18)12-16/h1-7,16-18H,8-15H2
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SRMLSC

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Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38517
PNG
(4-[2-[4-(2-furoyl)piperazino]-2-keto-ethyl]-2-meth...)
Show SMILES CCOC(=O)c1cc2sc(C)cc2n1CC(=O)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C21H23N3O5S/c1-3-28-21(27)16-12-18-15(11-14(2)30-18)24(16)13-19(25)22-6-8-23(9-7-22)20(26)17-5-4-10-29-17/h4-5,10-12H,3,6-9,13H2,1-2H3
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM37958
PNG
(6-Amino-4-(4-carbamoylmethoxy-2-chloro-5-methoxy-p...)
Show SMILES COC(=O)C1=C(C)OC(=N)C(C#N)C1c1cc(OC)c(OCC(N)=O)cc1Cl |c:4|
Show InChI InChI=1S/C18H18ClN3O6/c1-8-15(18(24)26-3)16(10(6-20)17(22)28-8)9-4-12(25-2)13(5-11(9)19)27-7-14(21)23/h4-5,10,16,22H,7H2,1-3H3,(H2,21,23)
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38518
PNG
(2-furanyl-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrim...)
Show SMILES Cc1cc(N2CCN(CC2)C(=O)c2ccco2)n2ncnc2n1
Show InChI InChI=1S/C15H16N6O2/c1-11-9-13(21-15(18-11)16-10-17-21)19-4-6-20(7-5-19)14(22)12-3-2-8-23-12/h2-3,8-10H,4-7H2,1H3
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM37959
PNG
(4-[2-(4-Dimethylamino-benzylamino)-ethyl]-2,2-dime...)
Show SMILES CN(C)c1ccc(CNCCC2(O)CCOC(C)(C)C2)cc1
Show InChI InChI=1S/C18H30N2O2/c1-17(2)14-18(21,10-12-22-17)9-11-19-13-15-5-7-16(8-6-15)20(3)4/h5-8,19,21H,9-14H2,1-4H3
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38519
PNG
(MLS000076331 | N-(2,5-Diethoxy-phenyl)-2-(4-m-toly...)
Show SMILES CCOc1ccc(OCC)c(NC(=O)CN2CCN(CC2)c2cccc(C)c2)c1
Show InChI InChI=1S/C23H31N3O3/c1-4-28-20-9-10-22(29-5-2)21(16-20)24-23(27)17-25-11-13-26(14-12-25)19-8-6-7-18(3)15-19/h6-10,15-16H,4-5,11-14,17H2,1-3H3,(H,24,27)
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SRMLSC

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Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38520
PNG
(MLS000034809 | N-(2-Cyclohex-1-enyl-ethyl)-2-(4-py...)
Show SMILES O=C(CN1CCN(CC1)c1ncccn1)NCCC1=CCCCC1 |t:20|
Show InChI InChI=1S/C18H27N5O/c24-17(19-10-7-16-5-2-1-3-6-16)15-22-11-13-23(14-12-22)18-20-8-4-9-21-18/h4-5,8-9H,1-3,6-7,10-15H2,(H,19,24)
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SRMLSC

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Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38521
PNG
(MLS000076291 | N-(2,5-Diethoxy-phenyl)-2-[4-(2,5-d...)
Show SMILES CCOc1ccc(OCC)c(NC(=O)CN2CCN(CC2)c2cc(C)ccc2C)c1
Show InChI InChI=1S/C24H33N3O3/c1-5-29-20-9-10-23(30-6-2)21(16-20)25-24(28)17-26-11-13-27(14-12-26)22-15-18(3)7-8-19(22)4/h7-10,15-16H,5-6,11-14,17H2,1-4H3,(H,25,28)
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SRMLSC

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Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38522
PNG
(1-Ethanesulfonyl-4-(2-ethoxy-benzyl)-piperazine | ...)
Show SMILES CCOc1ccccc1CN1CCN(CC1)S(=O)(=O)CC
Show InChI InChI=1S/C15H24N2O3S/c1-3-20-15-8-6-5-7-14(15)13-16-9-11-17(12-10-16)21(18,19)4-2/h5-8H,3-4,9-13H2,1-2H3
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SRMLSC

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Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38523
PNG
(MLS000076240 | N,N-Diethyl-2-[4-(2-fluoro-phenyl)-...)
Show SMILES CCN(CC)C(=O)CN1CCN(CC1)c1ccccc1F
Show InChI InChI=1S/C16H24FN3O/c1-3-19(4-2)16(21)13-18-9-11-20(12-10-18)15-8-6-5-7-14(15)17/h5-8H,3-4,9-13H2,1-2H3
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SRMLSC

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Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38524
PNG
(2-[[4-(2-oxolanylmethyl)-5-[4-(1-pyrrolidinylsulfo...)
Show SMILES CC(C)NC(=O)CSc1nnc(-c2ccc(cc2)S(=O)(=O)N2CCCC2)n1CC1CCCO1
Show InChI InChI=1S/C22H31N5O4S2/c1-16(2)23-20(28)15-32-22-25-24-21(27(22)14-18-6-5-13-31-18)17-7-9-19(10-8-17)33(29,30)26-11-3-4-12-26/h7-10,16,18H,3-6,11-15H2,1-2H3,(H,23,28)
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SRMLSC

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Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

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BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM37977
PNG
(2-(1-azepanyl)-N-(4-methyl-2-thiazolyl)acetamide;o...)
Show SMILES Cc1csc(NC(=O)CN2CCCCCC2)n1
Show InChI InChI=1S/C12H19N3OS/c1-10-9-17-12(13-10)14-11(16)8-15-6-4-2-3-5-7-15/h9H,2-8H2,1H3,(H,13,14,16)
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SRMLSC

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Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38525
PNG
(2-(4-Methyl-piperazin-1-yl)-N-[4-(4-methyl-piperid...)
Show SMILES CC1CCN(CC1)S(=O)(=O)c1ccc(NC(=O)CN2CCN(C)CC2)cc1
Show InChI InChI=1S/C19H30N4O3S/c1-16-7-9-23(10-8-16)27(25,26)18-5-3-17(4-6-18)20-19(24)15-22-13-11-21(2)12-14-22/h3-6,16H,7-15H2,1-2H3,(H,20,24)
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SRMLSC

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Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38526
PNG
(MLS000030125 | N-(2,5-Diethoxy-phenyl)-2-(3-methyl...)
Show SMILES CCOc1ccc(OCC)c(NC(=O)CN2CCN(C(C)C2)c2cccc(C)c2)c1
Show InChI InChI=1S/C24H33N3O3/c1-5-29-21-10-11-23(30-6-2)22(15-21)25-24(28)17-26-12-13-27(19(4)16-26)20-9-7-8-18(3)14-20/h7-11,14-15,19H,5-6,12-13,16-17H2,1-4H3,(H,25,28)
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38527
PNG
(4-[3-(3-Chloro-benzyl)-7-hydroxy-3H-[1,2,3]triazol...)
Show SMILES Fc1ccc(NC(=O)N2CCC(CC2)c2nc3n(Cc4cccc(Cl)c4)nnc3c(=O)[nH]2)cc1
Show InChI InChI=1S/C23H21ClFN7O2/c24-16-3-1-2-14(12-16)13-32-21-19(29-30-32)22(33)28-20(27-21)15-8-10-31(11-9-15)23(34)26-18-6-4-17(25)5-7-18/h1-7,12,15H,8-11,13H2,(H,26,34)(H,27,28,33)
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38528
PNG
(2-(4-cyclohexyl-1-piperazinyl)-N-(2-phenylphenyl)a...)
Show SMILES O=C(CN1CCN(CC1)C1CCCCC1)Nc1ccccc1-c1ccccc1
Show InChI InChI=1S/C24H31N3O/c28-24(19-26-15-17-27(18-16-26)21-11-5-2-6-12-21)25-23-14-8-7-13-22(23)20-9-3-1-4-10-20/h1,3-4,7-10,13-14,21H,2,5-6,11-12,15-19H2,(H,25,28)
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38529
PNG
(1-(4-Benzhydryl-piperazin-1-yl)-2-(4-pyrimidin-2-y...)
Show SMILES O=C(CN1CCN(CC1)c1ncccn1)N1CCN(CC1)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C27H32N6O/c34-25(22-30-14-16-33(17-15-30)27-28-12-7-13-29-27)31-18-20-32(21-19-31)26(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-13,26H,14-22H2
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38530
PNG
(2-(5-Methoxy-1H-indol-3-yl)-5,7-dimethyl-1,3-diaza...)
Show SMILES COc1ccc2[nH]cc(C3N4CC5(C)CN3CC(C)(C4)C5=O)c2c1 |TLB:19:17:10.9.11:14,13:12:9:17.19.16,18:17:9:12.11.14,18:17:10.9.11:14,8:9:12.11.14:17.19.16,8:9:14:17.16.20,THB:19:10:14:17.16.20,20:17:9:12.11.14|
Show InChI InChI=1S/C19H23N3O2/c1-18-8-21-10-19(2,17(18)23)11-22(9-18)16(21)14-7-20-15-5-4-12(24-3)6-13(14)15/h4-7,16,20H,8-11H2,1-3H3
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38531
PNG
(2-hydroxy-3-(1-piperidinylmethyl)-1-benzopyran-4-o...)
Show SMILES Oc1c(CN2CCCCC2)c(=O)oc2ccccc12
Show InChI InChI=1S/C15H17NO3/c17-14-11-6-2-3-7-13(11)19-15(18)12(14)10-16-8-4-1-5-9-16/h2-3,6-7,17H,1,4-5,8-10H2
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38533
PNG
(MLS000030132 | N-(4-fluorophenyl)-N-(phenylmethyl)...)
Show SMILES Fc1ccc(cc1)N(Cc1ccccc1)C(=O)CN1CCN(CC1)c1ncccn1
Show InChI InChI=1S/C23H24FN5O/c24-20-7-9-21(10-8-20)29(17-19-5-2-1-3-6-19)22(30)18-27-13-15-28(16-14-27)23-25-11-4-12-26-23/h1-12H,13-18H2
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38534
PNG
(4-(2-imidazo[1,2-a]pyridinylmethyl)-1-piperazineca...)
Show SMILES CCOC(=O)N1CCN(Cc2cn3ccccc3n2)CC1
Show InChI InChI=1S/C15H20N4O2/c1-2-21-15(20)18-9-7-17(8-10-18)11-13-12-19-6-4-3-5-14(19)16-13/h3-6,12H,2,7-11H2,1H3
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM31693
PNG
(4-[(2,5-Diethoxy-phenylcarbamoyl)-methyl]-piperazi...)
Show SMILES CCOC(=O)N1CCN(CC(=O)Nc2cc(OCC)ccc2OCC)CC1
Show InChI InChI=1S/C19H29N3O5/c1-4-25-15-7-8-17(26-5-2)16(13-15)20-18(23)14-21-9-11-22(12-10-21)19(24)27-6-3/h7-8,13H,4-6,9-12,14H2,1-3H3,(H,20,23)
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38535
PNG
(4-[2-(4,5-Dimethyl-4H-[1,2,4]triazol-3-ylsulfanyl)...)
Show SMILES Cc1nnc(SCCN2CCOCC2)n1C
Show InChI InChI=1S/C10H18N4OS/c1-9-11-12-10(13(9)2)16-8-5-14-3-6-15-7-4-14/h3-8H2,1-2H3
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38537
PNG
(MLS000068955 | N-(2-Cyclohex-1-enyl-ethyl)-2-(4-cy...)
Show SMILES O=C(CN1CCN(CC1)C1CCCCC1)NCCC1=CCCCC1 |t:20|
Show InChI InChI=1S/C20H35N3O/c24-20(21-12-11-18-7-3-1-4-8-18)17-22-13-15-23(16-14-22)19-9-5-2-6-10-19/h7,19H,1-6,8-17H2,(H,21,24)
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38538
PNG
(MLS000031179 | N-[4-[4-(4-ethoxy-3-methoxy-benzyl)...)
Show SMILES CCOc1ccc(CN2CCN(CC2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1OC
Show InChI InChI=1S/C22H29N3O5S/c1-4-30-21-10-5-18(15-22(21)29-3)16-24-11-13-25(14-12-24)31(27,28)20-8-6-19(7-9-20)23-17(2)26/h5-10,15H,4,11-14,16H2,1-3H3,(H,23,26)
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38008
PNG
(1-[(4-methoxyphenyl)-[1-(2-oxolanylmethyl)-5-tetra...)
Show SMILES COc1ccc(cc1)C(N1CCN(CC1)c1ccccc1)c1nnnn1CC1CCCO1
Show InChI InChI=1S/C24H30N6O2/c1-31-21-11-9-19(10-12-21)23(24-25-26-27-30(24)18-22-8-5-17-32-22)29-15-13-28(14-16-29)20-6-3-2-4-7-20/h2-4,6-7,9-12,22-23H,5,8,13-18H2,1H3
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38539
PNG
(4-[(4-Butoxy-phenylcarbamoyl)-methyl]-piperazine-1...)
Show SMILES CCCCOc1ccc(NC(=O)CN2CCN(CC2)C(=O)OCC)cc1
Show InChI InChI=1S/C19H29N3O4/c1-3-5-14-26-17-8-6-16(7-9-17)20-18(23)15-21-10-12-22(13-11-21)19(24)25-4-2/h6-9H,3-5,10-15H2,1-2H3,(H,20,23)
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38541
PNG
(MLS000076311 | N-(2,5-Diethoxy-phenyl)-2-[4-(2,4-d...)
Show SMILES CCOc1ccc(OCC)c(NC(=O)CN2CCN(CC2)c2ccc(C)cc2C)c1
Show InChI InChI=1S/C24H33N3O3/c1-5-29-20-8-10-23(30-6-2)21(16-20)25-24(28)17-26-11-13-27(14-12-26)22-9-7-18(3)15-19(22)4/h7-10,15-16H,5-6,11-14,17H2,1-4H3,(H,25,28)
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38542
PNG
((2,3-Dimethoxy-phenyl)-[4-(4-phenyl-cyclohexyl)-pi...)
Show SMILES COc1cccc(C(=O)N2CCN(CC2)C2CCC(CC2)c2ccccc2)c1OC |(2.16,.95,;2.16,2.49,;3.49,3.26,;4.83,2.49,;6.16,3.26,;6.16,4.8,;4.83,5.57,;4.83,7.11,;3.49,7.88,;6.16,7.88,;6.16,9.42,;7.5,10.19,;8.83,9.42,;8.83,7.88,;7.5,7.11,;10.16,10.19,;11.5,9.42,;12.83,10.19,;12.83,11.73,;11.5,12.5,;10.16,11.73,;14.16,12.5,;15.5,11.73,;16.83,12.5,;16.83,14.05,;15.5,14.82,;14.16,14.05,;3.49,4.8,;2.16,5.57,;.83,4.8,)|
Show InChI InChI=1S/C25H32N2O3/c1-29-23-10-6-9-22(24(23)30-2)25(28)27-17-15-26(16-18-27)21-13-11-20(12-14-21)19-7-4-3-5-8-19/h3-10,20-21H,11-18H2,1-2H3
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38543
PNG
(2-(2-furoylamino)acetic acid [2-keto-2-(p-tolyl)et...)
Show SMILES Cc1ccc(cc1)C(=O)COC(=O)CNC(=O)c1ccco1
Show InChI InChI=1S/C16H15NO5/c1-11-4-6-12(7-5-11)13(18)10-22-15(19)9-17-16(20)14-3-2-8-21-14/h2-8H,9-10H2,1H3,(H,17,20)
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38544
PNG
(1-[4-(4-Hydroxy-3,5-dimethoxy-benzyl)-piperazin-1-...)
Show SMILES COc1cc(CN2CCN(CC2)C(=O)CC(C)C)cc(OC)c1O
Show InChI InChI=1S/C18H28N2O4/c1-13(2)9-17(21)20-7-5-19(6-8-20)12-14-10-15(23-3)18(22)16(11-14)24-4/h10-11,13,22H,5-9,12H2,1-4H3
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38545
PNG
(MLS000076230 | N-(6-propionamido-3-pyridyl)picolin...)
Show SMILES CCC(=O)Nc1ccc(NC(=O)c2ccccn2)cn1
Show InChI InChI=1S/C14H14N4O2/c1-2-13(19)18-12-7-6-10(9-16-12)17-14(20)11-5-3-4-8-15-11/h3-9H,2H2,1H3,(H,17,20)(H,16,18,19)
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38546
PNG
(MLS000070270 | N-(2-furanylmethyl)-2-[[2-(3-methox...)
Show SMILES COCCCn1c(SCC(=O)NCc2ccco2)nc2sc3CCCc3c2c1=O
Show InChI InChI=1S/C20H23N3O4S2/c1-26-9-4-8-23-19(25)17-14-6-2-7-15(14)29-18(17)22-20(23)28-12-16(24)21-11-13-5-3-10-27-13/h3,5,10H,2,4,6-9,11-12H2,1H3,(H,21,24)
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38547
PNG
(MLS000072327 | N-(1,3-benzodioxol-5-yl)-3-[benzyl(...)
Show SMILES CN(CCC(=O)Nc1ccc2OCOc2c1)Cc1ccccc1
Show InChI InChI=1S/C18H20N2O3/c1-20(12-14-5-3-2-4-6-14)10-9-18(21)19-15-7-8-16-17(11-15)23-13-22-16/h2-8,11H,9-10,12-13H2,1H3,(H,19,21)
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38548
PNG
(4-[2-[[5-[(2-methoxyphenoxy)methyl]-1,3,4-oxadiazo...)
Show SMILES COc1ccccc1OCc1nnc(SCCN2CCOCC2)o1
Show InChI InChI=1S/C16H21N3O4S/c1-20-13-4-2-3-5-14(13)22-12-15-17-18-16(23-15)24-11-8-19-6-9-21-10-7-19/h2-5H,6-12H2,1H3
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38549
PNG
(2-[2-[4-[(4-chlorophenyl)-phenyl-methyl]piperazino...)
Show SMILES OC(=O)c1cc2ccccc2c(Cc2c(O)c(cc3ccccc23)C(O)=O)c1O
Show InChI InChI=1S/C23H16O6/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h1-10,24-25H,11H2,(H,26,27)(H,28,29)
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38550
PNG
(3-METHYL-1-PHENYL-2-PYRAZOLIN-5-ONE | 5-methyl-2-p...)
Show SMILES Cc1cc(=O)n([nH]1)-c1ccccc1
Show InChI InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-7,11H,1H3
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38551
PNG
(3-(4-morpholin-4-ylbut-2-ynyl)-5-pentyloxolan-2-on...)
Show SMILES CCCCCC1CC(CC#CCN2CCOCC2)C(=O)O1
Show InChI InChI=1S/C17H27NO3/c1-2-3-4-8-16-14-15(17(19)21-16)7-5-6-9-18-10-12-20-13-11-18/h15-16H,2-4,7-14H2,1H3
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38552
PNG
((1-cyclohexyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-...)
Show SMILES Nc1c2CCN(C3CCCCC3)c2nc2ccccc12
Show InChI InChI=1S/C17H21N3/c18-16-13-8-4-5-9-15(13)19-17-14(16)10-11-20(17)12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10-11H2,(H2,18,19)
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38553
PNG
((1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)a...)
Show SMILES Nc1c2CCN(c2nc2ccccc12)c1ccccc1
Show InChI InChI=1S/C17H15N3/c18-16-13-8-4-5-9-15(13)19-17-14(16)10-11-20(17)12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,18,19)
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38554
PNG
(3-morpholin-4-yl-N'-oxidanyl-propanimidamide | MLS...)
Show SMILES ONC(=N)CCN1CCOCC1
Show InChI InChI=1S/C7H15N3O2/c8-7(9-11)1-2-10-3-5-12-6-4-10/h11H,1-6H2,(H2,8,9)
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38555
PNG
(3-(2,6-dimethoxyphenoxy)-2-methyl-N-(2-oxolanylmet...)
Show SMILES COc1cccc(OC)c1OCC(C)CNCC1CCCO1
Show InChI InChI=1S/C17H27NO4/c1-13(10-18-11-14-6-5-9-21-14)12-22-17-15(19-2)7-4-8-16(17)20-3/h4,7-8,13-14,18H,5-6,9-12H2,1-3H3
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38556
PNG
(2-[[3,5-dicyano-2-keto-4-(2-methoxyphenyl)-3,4-dih...)
Show SMILES CCCCOC(=O)CSC1=C(C#N)C(C(C#N)C(=O)N1)c1ccccc1OC |c:9|
Show InChI InChI=1S/C20H21N3O4S/c1-3-4-9-27-17(24)12-28-20-15(11-22)18(14(10-21)19(25)23-20)13-7-5-6-8-16(13)26-2/h5-8,14,18H,3-4,9,12H2,1-2H3,(H,23,25)
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...

PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q27P8WSS
More data for this
Ligand-Target Pair
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