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Compile Data Set for Download or QSAR

Found 318 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 3911   
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)		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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n/an/a 511n/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/Q23X852V
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 670n/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/Q23X852V
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM34340
PNG
(2-(4-methyl-3-piperidin-1-ylsulfonyl-phenyl)-1,2-b...)
Show SMILES Cc1ccc(cc1S(=O)(=O)N1CCCCC1)-n1sc2ccccc2c1=O
Show InChI InChI=1S/C19H20N2O3S2/c1-14-9-10-15(21-19(22)16-7-3-4-8-17(16)25-21)13-18(14)26(23,24)20-11-5-2-6-12-20/h3-4,7-10,13H,2,5-6,11-12H2,1H3
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n/an/a 795n/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/Q23X852V
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM29632
PNG
(2-[2-(3-keto-1,2-benzothiazol-2-yl)thiazol-4-yl]ac...)
Show SMILES CCOC(=O)Cc1csc(n1)-n1sc2ccccc2c1=O
Show InChI InChI=1S/C14H12N2O3S2/c1-2-19-12(17)7-9-8-20-14(15-9)16-13(18)10-5-3-4-6-11(10)21-16/h3-6,8H,2,7H2,1H3
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n/an/a 1.10E+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/Q23X852V
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM34336
PNG
(2-(2-morpholin-4-yl-5-morpholin-4-ylsulfonyl-pheny...)
Show SMILES O=c1n(sc2ccccc12)-c1cc(ccc1N1CCOCC1)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C21H23N3O5S2/c25-21-17-3-1-2-4-20(17)30-24(21)19-15-16(31(26,27)23-9-13-29-14-10-23)5-6-18(19)22-7-11-28-12-8-22/h1-6,15H,7-14H2
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n/an/a 1.78E+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/Q23X852V
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM50244216
PNG
(2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-one | CH...)
Show SMILES O=c1n2CCCc2nc2ccccc12
Show InChI InChI=1S/C11H10N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5H,3,6-7H2
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n/an/a 1.84E+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/Q23X852V
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38601
PNG
(7-(3,4-dimethylanilino)-6-(2-methylphenyl)-7H-pyrr...)
Show SMILES Cc1ccc(Nc2n(-c3ccccc3C)c(=O)c3ccc[nH]c23)cc1C |(3.57,4.68,;4.6,3.53,;4.12,2.07,;5.15,.92,;6.65,1.24,;7.68,.09,;7.2,-1.37,;8.1,-2.61,;9.64,-2.61,;10.41,-1.28,;11.95,-1.28,;12.72,-2.61,;11.95,-3.94,;10.41,-3.94,;9.64,-5.28,;7.2,-3.85,;7.68,-5.31,;5.75,-3.38,;4.41,-4.15,;3.08,-3.38,;3.08,-1.84,;4.41,-1.07,;5.75,-1.84,;7.13,2.7,;6.1,3.85,;6.58,5.31,)|
Show InChI InChI=1S/C22H21N3O/c1-14-10-11-17(13-16(14)3)24-21-20-18(8-6-12-23-20)22(26)25(21)19-9-5-4-7-15(19)2/h4-13,23-24H,1-3H3
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n/an/a 3.61E+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/Q23X852V
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38612
PNG
(7-(5-chloro-2-methoxy-anilino)-6-p-anisyl-7H-pyrro...)
Show SMILES COc1ccc(Cn2c(Nc3cc(Cl)ccc3OC)c3[nH]cccc3c2=O)cc1
Show InChI InChI=1S/C22H20ClN3O3/c1-28-16-8-5-14(6-9-16)13-26-21(20-17(22(26)27)4-3-11-24-20)25-18-12-15(23)7-10-19(18)29-2/h3-12,24-25H,13H2,1-2H3
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n/an/a 4.74E+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/Q23X852V
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38667
PNG
((2R)-2-(1-ketoisoindolin-2-yl)-2-phenyl-acetic aci...)
Show SMILES OC(=O)[C@H](N1Cc2ccccc2C1=O)c1ccccc1
Show InChI InChI=1S/C16H13NO3/c18-15-13-9-5-4-8-12(13)10-17(15)14(16(19)20)11-6-2-1-3-7-11/h1-9,14H,10H2,(H,19,20)/t14-/m1/s1
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n/an/a 4.76E+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/Q23X852V
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38573
PNG
(9,10-dimethoxy-2-(2-pyridinylmethylamino)-6,7-dihy...)
Show SMILES COc1cc2CCn3c(cc(NCc4ccccn4)nc3=O)-c2cc1OC
Show InChI InChI=1S/C20H20N4O3/c1-26-17-9-13-6-8-24-16(15(13)10-18(17)27-2)11-19(23-20(24)25)22-12-14-5-3-4-7-21-14/h3-5,7,9-11H,6,8,12H2,1-2H3,(H,22,23,25)
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n/an/a 7.07E+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/Q23X852V
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38595
PNG
(2-[(4-chloranylphenoxy)methyl]-3-methyl-quinazolin...)
Show SMILES Cn1c(COc2ccc(Cl)cc2)nc2ccccc2c1=O
Show InChI InChI=1S/C16H13ClN2O2/c1-19-15(10-21-12-8-6-11(17)7-9-12)18-14-5-3-2-4-13(14)16(19)20/h2-9H,10H2,1H3
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n/an/a 8.61E+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/Q23X852V
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM34324
PNG
(5-(2,3-dimethylanilino)-3H-1,3,4-thiadiazole-2-thi...)
Show SMILES Cc1cccc(Nc2nnc(S)s2)c1C
Show InChI InChI=1S/C10H11N3S2/c1-6-4-3-5-8(7(6)2)11-9-12-13-10(14)15-9/h3-5H,1-2H3,(H,11,12)(H,13,14)
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n/an/a 1.27E+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/Q23X852V
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38361
PNG
(2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2-benzothiaz...)
Show SMILES O=c1n(sc2ccccc12)-c1ccc(cc1)S(=O)(=O)N1CCCC1
Show InChI InChI=1S/C17H16N2O3S2/c20-17-15-5-1-2-6-16(15)23-19(17)13-7-9-14(10-8-13)24(21,22)18-11-3-4-12-18/h1-2,5-10H,3-4,11-12H2
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n/an/a 1.46E+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/Q23X852V
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38606
PNG
(7-(3,5-dimethoxyanilino)-6-(2-furanylmethyl)-7H-py...)
Show SMILES COc1cc(Nc2n(Cc3ccco3)c(=O)c3ccc[nH]c23)cc(OC)c1
Show InChI InChI=1S/C20H19N3O4/c1-25-15-9-13(10-16(11-15)26-2)22-19-18-17(6-3-7-21-18)20(24)23(19)12-14-5-4-8-27-14/h3-11,21-22H,12H2,1-2H3
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n/an/a 1.48E+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/Q23X852V
More data for this
Ligand-Target Pair
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 1.54E+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/Q23X852V
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 1.64E+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/Q23X852V
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM34352
PNG
(2-(morpholin-4-ylthio)-1H-benzimidazole | 4-(1H-be...)
Show SMILES C1CN(CCO1)Sc1nc2ccccc2[nH]1
Show InChI InChI=1S/C11H13N3OS/c1-2-4-10-9(3-1)12-11(13-10)16-14-5-7-15-8-6-14/h1-4H,5-8H2,(H,12,13)
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n/an/a 1.67E+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/Q23X852V
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 1.87E+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/Q23X852V
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38597
PNG
(7-(5-chloro-2,4-dimethoxy-anilino)-6-p-anisyl-7H-p...)
Show SMILES COc1ccc(Cn2c(Nc3cc(Cl)c(OC)cc3OC)c3[nH]cccc3c2=O)cc1
Show InChI InChI=1S/C23H22ClN3O4/c1-29-15-8-6-14(7-9-15)13-27-22(21-16(23(27)28)5-4-10-25-21)26-18-11-17(24)19(30-2)12-20(18)31-3/h4-12,25-26H,13H2,1-3H3
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n/an/a 1.97E+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/Q23X852V
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38588
PNG
(1-(5-esyl-2-hydroxy-phenyl)-3-phenyl-urea | 1-(5-e...)
Show SMILES CCS(=O)(=O)c1ccc(O)c(NC(=O)Nc2ccccc2)c1
Show InChI InChI=1S/C15H16N2O4S/c1-2-22(20,21)12-8-9-14(18)13(10-12)17-15(19)16-11-6-4-3-5-7-11/h3-10,18H,2H2,1H3,(H2,16,17,19)
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n/an/a 2.12E+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/Q23X852V
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM34471
PNG
(4-(2,5-dimethoxyphenyl)-3-(3-hydroxyphenyl)-1H-1,2...)
Show SMILES COc1ccc(OC)c(c1)-n1c(n[nH]c1=S)-c1cccc(O)c1 |(9.75,-4.65,;9.75,-3.11,;8.41,-2.34,;7.08,-3.11,;5.75,-2.34,;5.75,-.8,;4.41,-.03,;3.08,-.8,;7.08,-.03,;8.41,-.8,;7.08,1.51,;8.33,2.41,;7.85,3.88,;6.31,3.88,;5.84,2.41,;4.37,1.94,;9.79,1.94,;10.94,2.97,;12.4,2.49,;12.72,.99,;11.58,-.04,;11.9,-1.55,;10.11,.43,)|
Show InChI InChI=1S/C16H15N3O3S/c1-21-12-6-7-14(22-2)13(9-12)19-15(17-18-16(19)23)10-4-3-5-11(20)8-10/h3-9,20H,1-2H3,(H,18,23)
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n/an/a 2.35E+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/Q23X852V
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 2.59E+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/Q23X852V
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM34548
PNG
(4-(3-pyridinyl)-2-sulfanylidene-5,6,7,8-tetrahydro...)
Show SMILES S=c1[nH]c2CCCCc2c(-c2cccnc2)c1C#N
Show InChI InChI=1S/C15H13N3S/c16-8-12-14(10-4-3-7-17-9-10)11-5-1-2-6-13(11)18-15(12)19/h3-4,7,9H,1-2,5-6H2,(H,18,19)
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n/an/a 2.91E+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/Q23X852V
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38575
PNG
(6-oxidanylidene-3-phenyl-8-(2,4,5-trimethoxyphenyl...)
Show SMILES COc1cc(OC)c(cc1OC)C1CC(=O)N2CN(CSC2=C1C#N)c1ccccc1 |c:23|
Show InChI InChI=1S/C23H23N3O4S/c1-28-19-11-21(30-3)20(29-2)9-17(19)16-10-22(27)26-13-25(15-7-5-4-6-8-15)14-31-23(26)18(16)12-24/h4-9,11,16H,10,13-14H2,1-3H3
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n/an/a 2.93E+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/Q23X852V
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38607
PNG
(4-[(6-benzyl-5-keto-7H-pyrrolo[3,4-b]pyridin-7-yl)...)
Show SMILES CCN(CC)S(=O)(=O)c1ccc(Nc2n(Cc3ccccc3)c(=O)c3ccc[nH]c23)cc1
Show InChI InChI=1S/C24H26N4O3S/c1-3-27(4-2)32(30,31)20-14-12-19(13-15-20)26-23-22-21(11-8-16-25-22)24(29)28(23)17-18-9-6-5-7-10-18/h5-16,25-26H,3-4,17H2,1-2H3
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n/an/a 2.98E+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/Q23X852V
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38613
PNG
(6-(methoxymethyl)-4-methyl-2-sulfanylidene-1H-pyri...)
Show SMILES COCc1cc(C)c(C#N)c(=S)[nH]1
Show InChI InChI=1S/C9H10N2OS/c1-6-3-7(5-12-2)11-9(13)8(6)4-10/h3H,5H2,1-2H3,(H,11,13)
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n/an/a 3.24E+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/Q23X852V
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38574
PNG
(3-(4-methylphenyl)-6-oxidanylidene-8-(2,4,5-trimet...)
Show SMILES COc1cc(OC)c(cc1OC)C1CC(=O)N2CN(CSC2=C1C#N)c1ccc(C)cc1 |c:23|
Show InChI InChI=1S/C24H25N3O4S/c1-15-5-7-16(8-6-15)26-13-27-23(28)10-17(19(12-25)24(27)32-14-26)18-9-21(30-3)22(31-4)11-20(18)29-2/h5-9,11,17H,10,13-14H2,1-4H3
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n/an/a 3.25E+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/Q23X852V
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38589
PNG
(5-(4-methylphenyl)-2H-[1,3]thiazolo[2,3-c][1,2,4]t...)
Show SMILES Cc1ccc(cc1)-c1csc2n[nH]c(=S)n12
Show InChI InChI=1S/C11H9N3S2/c1-7-2-4-8(5-3-7)9-6-16-11-13-12-10(15)14(9)11/h2-6H,1H3,(H,12,15)
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n/an/a 6.13E+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/Q23X852V
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38058
PNG
(MLS000058513 | N'-(5,6-dimethyl-4-thieno[2,3-d]pyr...)
Show SMILES CN(C)C(CNc1ncnc2sc(C)c(C)c12)c1ccco1
Show InChI InChI=1S/C16H20N4OS/c1-10-11(2)22-16-14(10)15(18-9-19-16)17-8-12(20(3)4)13-6-5-7-21-13/h5-7,9,12H,8H2,1-4H3,(H,17,18,19)
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n/an/a 7.66E+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/Q23X852V
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38609
PNG
(2-phenyl-5-propan-2-yl-1H-1,2,4-triazole-3-thione ...)
Show SMILES CC(C)c1nn(-c2ccccc2)c(=S)[nH]1
Show InChI InChI=1S/C11H13N3S/c1-8(2)10-12-11(15)14(13-10)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,12,13,15)
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n/an/a 8.36E+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/Q23X852V
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38707
PNG
(3-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-4-p...)
Show SMILES COc1ccccc1N1CCN(CCc2n[nH]c(=S)n2-c2ccccc2)CC1
Show InChI InChI=1S/C21H25N5OS/c1-27-19-10-6-5-9-18(19)25-15-13-24(14-16-25)12-11-20-22-23-21(28)26(20)17-7-3-2-4-8-17/h2-10H,11-16H2,1H3,(H,23,28)
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n/an/a 8.55E+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/Q23X852V
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38626
PNG
(4-[3-(2-fluoranylphenoxy)propyl]morpholine | 4-[3-...)
Show SMILES Fc1ccccc1OCCCN1CCOCC1
Show InChI InChI=1S/C13H18FNO2/c14-12-4-1-2-5-13(12)17-9-3-6-15-7-10-16-11-8-15/h1-2,4-5H,3,6-11H2
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n/an/a 8.88E+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/Q23X852V
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38780
PNG
(2-ethoxy-4-(thiomorpholin-4-ylmethyl)phenol | 2-et...)
Show SMILES CCOc1cc(CN2CCSCC2)ccc1O
Show InChI InChI=1S/C13H19NO2S/c1-2-16-13-9-11(3-4-12(13)15)10-14-5-7-17-8-6-14/h3-4,9,15H,2,5-8,10H2,1H3
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n/an/a 9.56E+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/Q23X852V
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38560
PNG
(1-naphthalenyl-[4-(4-phenyl-1-piperazinyl)-1-piper...)
Show SMILES O=C(N1CCC(CC1)N1CCN(CC1)c1ccccc1)c1cccc2ccccc12
Show InChI InChI=1S/C26H29N3O/c30-26(25-12-6-8-21-7-4-5-11-24(21)25)29-15-13-23(14-16-29)28-19-17-27(18-20-28)22-9-2-1-3-10-22/h1-12,23H,13-20H2
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n/an/a 9.58E+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/Q23X852V
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38650
PNG
(1-(3-benzoxy-4-methoxy-benzyl)-4-(2-pyridyl)pipera...)
Show SMILES COc1ccc(CN2CCN(CC2)c2ccccn2)cc1OCc1ccccc1
Show InChI InChI=1S/C24H27N3O2/c1-28-22-11-10-21(17-23(22)29-19-20-7-3-2-4-8-20)18-26-13-15-27(16-14-26)24-9-5-6-12-25-24/h2-12,17H,13-16,18-19H2,1H3
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n/an/a 9.82E+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/Q23X852V
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38643
PNG
((9-allylpurin-6-yl)-benzyl-amine | 9-allyl-N-benzy...)
Show SMILES C=CCn1cnc2c(NCc3ccccc3)ncnc12
Show InChI InChI=1S/C15H15N5/c1-2-8-20-11-19-13-14(17-10-18-15(13)20)16-9-12-6-4-3-5-7-12/h2-7,10-11H,1,8-9H2,(H,16,17,18)
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n/an/a 1.03E+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/Q23X852V
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38622
PNG
(MLS000060984 | N-[(2,6-difluorophenyl)methyl]-N-me...)
Show SMILES CN(Cc1ccccc1)Cc1c(F)cccc1F
Show InChI InChI=1S/C15H15F2N/c1-18(10-12-6-3-2-4-7-12)11-13-14(16)8-5-9-15(13)17/h2-9H,10-11H2,1H3
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n/an/a 1.06E+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/Q23X852V
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38756
PNG
((3,5-dimethoxyphenyl)-[4-[2-(trifluoromethyl)benzy...)
Show SMILES COc1cc(OC)cc(c1)C(=O)N1CCN(Cc2ccccc2C(F)(F)F)CC1
Show InChI InChI=1S/C21H23F3N2O3/c1-28-17-11-16(12-18(13-17)29-2)20(27)26-9-7-25(8-10-26)14-15-5-3-4-6-19(15)21(22,23)24/h3-6,11-13H,7-10,14H2,1-2H3
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n/an/a 1.08E+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/Q23X852V
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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n/an/a 1.12E+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/Q23X852V
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38638
PNG
((4-chlorobenzyl)-methyl-[2-(2-pyridyl)ethyl]amine ...)
Show SMILES CN(CCc1ccccn1)Cc1ccc(Cl)cc1
Show InChI InChI=1S/C15H17ClN2/c1-18(11-9-15-4-2-3-10-17-15)12-13-5-7-14(16)8-6-13/h2-8,10H,9,11-12H2,1H3
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n/an/a 1.12E+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/Q23X852V
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38608
PNG
(6-(4-methylphenyl)-2H-[1,3]thiazolo[2,3-c][1,2,4]t...)
Show SMILES Cc1ccc(cc1)-c1cn2c(n[nH]c2=S)s1
Show InChI InChI=1S/C11H9N3S2/c1-7-2-4-8(5-3-7)9-6-14-10(15)12-13-11(14)16-9/h2-6H,1H3,(H,12,15)
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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/Q23X852V
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38733
PNG
(1-methyl-4-[2-(trifluoromethyl)benzyl]-1,4-diazepa...)
Show SMILES CN1CCCN(Cc2ccccc2C(F)(F)F)CC1
Show InChI InChI=1S/C14H19F3N2/c1-18-7-4-8-19(10-9-18)11-12-5-2-3-6-13(12)14(15,16)17/h2-3,5-6H,4,7-11H2,1H3
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n/an/a 1.14E+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/Q23X852V
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38647
PNG
(1-(2,6-difluorobenzyl)-4-(2-fluorophenyl)piperazin...)
Show SMILES Fc1cccc(F)c1CN1CCN(CC1)c1ccccc1F
Show InChI InChI=1S/C17H17F3N2/c18-14-5-3-6-15(19)13(14)12-21-8-10-22(11-9-21)17-7-2-1-4-16(17)20/h1-7H,8-12H2
PDB
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n/an/a 1.14E+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/Q23X852V
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38791
PNG
(2-furanyl-[4-[[2-(trifluoromethyl)phenyl]methyl]-1...)
Show SMILES FC(F)(F)c1ccccc1CN1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C17H17F3N2O2/c18-17(19,20)14-5-2-1-4-13(14)12-21-7-9-22(10-8-21)16(23)15-6-3-11-24-15/h1-6,11H,7-10,12H2
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n/an/a 1.18E+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/Q23X852V
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38582
PNG
(MLS000055523 | N-(2,5-diethoxy-4-morpholin-4-yl-ph...)
Show SMILES CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1CCc2ccccc2C1
Show InChI InChI=1S/C25H33N3O4/c1-3-31-23-16-22(28-11-13-30-14-12-28)24(32-4-2)15-21(23)26-25(29)18-27-10-9-19-7-5-6-8-20(19)17-27/h5-8,15-16H,3-4,9-14,17-18H2,1-2H3,(H,26,29)
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n/an/a 1.18E+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/Q23X852V
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38718
PNG
(4-(4-ethoxyphenoxy)-N,N-dimethyl-1-butanamine | 4-...)
Show SMILES CCOc1ccc(OCCCCN(C)C)cc1
Show InChI InChI=1S/C14H23NO2/c1-4-16-13-7-9-14(10-8-13)17-12-6-5-11-15(2)3/h7-10H,4-6,11-12H2,1-3H3
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n/an/a 1.22E+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/Q23X852V
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38746
PNG
(1-[4-(2,4-dimethoxybenzyl)piperazino]-2-phenyl-eth...)
Show SMILES COc1ccc(CN2CCN(CC2)C(=O)Cc2ccccc2)c(OC)c1
Show InChI InChI=1S/C21H26N2O3/c1-25-19-9-8-18(20(15-19)26-2)16-22-10-12-23(13-11-22)21(24)14-17-6-4-3-5-7-17/h3-9,15H,10-14,16H2,1-2H3
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n/an/a 1.23E+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/Q23X852V
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38639
PNG
(1-(2-ethoxybenzyl)nipecotic acid ethyl ester | 1-[...)
Show SMILES CCOC(=O)C1CCCN(Cc2ccccc2OCC)C1
Show InChI InChI=1S/C17H25NO3/c1-3-20-16-10-6-5-8-14(16)12-18-11-7-9-15(13-18)17(19)21-4-2/h5-6,8,10,15H,3-4,7,9,11-13H2,1-2H3
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n/an/a 1.23E+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/Q23X852V
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38731
PNG
((3-fluorophenyl)-(4-m-anisylpiperazino)methanone |...)
Show SMILES COc1cccc(CN2CCN(CC2)C(=O)c2cccc(F)c2)c1
Show InChI InChI=1S/C19H21FN2O2/c1-24-18-7-2-4-15(12-18)14-21-8-10-22(11-9-21)19(23)16-5-3-6-17(20)13-16/h2-7,12-13H,8-11,14H2,1H3
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n/an/a 1.25E+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/Q23X852V
More data for this
Ligand-Target Pair
Mevalonate kinase


(Streptococcus pneumoniae D39)		BDBM38687
PNG
(1-(4-methylphenyl)sulfonyl-4-[[2-(trifluoromethyl)...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCN(Cc2ccccc2C(F)(F)F)CC1
Show InChI InChI=1S/C19H21F3N2O2S/c1-15-6-8-17(9-7-15)27(25,26)24-12-10-23(11-13-24)14-16-4-2-3-5-18(16)19(20,21)22/h2-9H,10-14H2,1H3
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n/an/a 1.26E+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/Q23X852V
More data for this
Ligand-Target Pair
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