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Compile Data Set for Download or QSAR

Found 75 hits Enz. Inhib. hit(s) with Target = 'MurF (S. pneumoniae)'   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM50137758
PNG
(2,4-Dichloro-N-[3-cyano-6-(4-hydroxy-phenyl)-4,5,6...)
Show SMILES Oc1ccc(cc1)C1CCc2c(C1)sc(NC(=O)c1cc(c(Cl)cc1Cl)S(=O)(=O)N1CCOCC1)c2C#N
Show InChI InChI=1S/C26H23Cl2N3O5S2/c27-21-13-22(28)24(38(34,35)31-7-9-36-10-8-31)12-19(21)25(33)30-26-20(14-29)18-6-3-16(11-23(18)37-26)15-1-4-17(32)5-2-15/h1-2,4-5,12-13,16,32H,3,6-11H2,(H,30,33)
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n/an/a 22n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antibacterial activity against UDP-MurNAc-pentapeptide synthetase from Streptococcus pneumoniae.


Bioorg Med Chem Lett 14: 267-70 (2003)

More data for this
Ligand-Target Pair
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM50371259
PNG
(CHEMBL272818)
Show SMILES Oc1ccc(cc1)C1CCc2sc(NC(=O)c3cc(c(Cl)cc3Cl)S(=O)(=O)N3CCOCC3)c(C#N)c2C1
Show InChI InChI=1S/C26H23Cl2N3O5S2/c27-21-13-22(28)24(38(34,35)31-7-9-36-10-8-31)12-19(21)25(33)30-26-20(14-29)18-11-16(3-6-23(18)37-26)15-1-4-17(32)5-2-15/h1-2,4-5,12-13,16,32H,3,6-11H2,(H,30,33)
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n/an/a 22n/an/an/an/an/an/a



University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae MurF


Citation and Details
More data for this
Ligand-Target Pair
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM50137762
PNG
(2-Chloro-N-[3-cyano-6-(4-hydroxy-phenyl)-4,5,6,7-t...)
Show SMILES CCN(CC)S(=O)(=O)c1ccc(Cl)c(c1)C(=O)Nc1sc2CC(CCc2c1C#N)c1ccc(O)cc1
Show InChI InChI=1S/C26H26ClN3O4S2/c1-3-30(4-2)36(33,34)19-10-12-23(27)21(14-19)25(32)29-26-22(15-28)20-11-7-17(13-24(20)35-26)16-5-8-18(31)9-6-16/h5-6,8-10,12,14,17,31H,3-4,7,11,13H2,1-2H3,(H,29,32)
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n/an/a 54n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antibacterial activity against UDP-MurNAc-pentapeptide synthetase from Streptococcus pneumoniae.


Bioorg Med Chem Lett 14: 267-70 (2003)

More data for this
Ligand-Target Pair
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM50371261
PNG
(CHEMBL272248)
Show SMILES CCN(CC)S(=O)(=O)c1ccc(Cl)c(c1)C(=O)Nc1sc2CCC(Cc2c1C#N)c1ccc(O)cc1
Show InChI InChI=1S/C26H26ClN3O4S2/c1-3-30(4-2)36(33,34)19-10-11-23(27)21(14-19)25(32)29-26-22(15-28)20-13-17(7-12-24(20)35-26)16-5-8-18(31)9-6-16/h5-6,8-11,14,17,31H,3-4,7,12-13H2,1-2H3,(H,29,32)
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n/an/a 54n/an/an/an/an/an/a



University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae MurF


Citation and Details
More data for this
Ligand-Target Pair
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM50137786
PNG
(2,4-Dichloro-N-[3-cyano-6-(4-hydroxy-phenyl)-4,5,6...)
Show SMILES CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2sc3CC(CCc3c2C#N)c2ccc(O)cc2)c(Cl)cc1Cl
Show InChI InChI=1S/C26H25Cl2N3O4S2/c1-3-31(4-2)37(34,35)24-12-19(21(27)13-22(24)28)25(33)30-26-20(14-29)18-10-7-16(11-23(18)36-26)15-5-8-17(32)9-6-15/h5-6,8-9,12-13,16,32H,3-4,7,10-11H2,1-2H3,(H,30,33)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Antibacterial activity against UDP-MurNAc-pentapeptide synthetase from Streptococcus pneumoniae.


Bioorg Med Chem Lett 14: 267-70 (2003)

More data for this
Ligand-Target Pair
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM50371258
PNG
(CHEMBL271972)
Show SMILES CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2sc3CCC(Cc3c2C#N)c2ccc(O)cc2)c(Cl)cc1Cl
Show InChI InChI=1S/C26H25Cl2N3O4S2/c1-3-31(4-2)37(34,35)24-12-19(21(27)13-22(24)28)25(33)30-26-20(14-29)18-11-16(7-10-23(18)36-26)15-5-8-17(32)9-6-15/h5-6,8-9,12-13,16,32H,3-4,7,10-11H2,1-2H3,(H,30,33)
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n/an/a 67n/an/an/an/an/an/a



University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae MurF


Citation and Details
More data for this
Ligand-Target Pair
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM50137768
PNG
(2,4-Dichloro-N-(3-cyano-6-phenyl-4,5,6,7-tetrahydr...)
Show SMILES Clc1cc(Cl)c(cc1C(=O)Nc1sc2CC(CCc2c1C#N)c1ccccc1)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C26H23Cl2N3O4S2/c27-21-14-22(28)24(37(33,34)31-8-10-35-11-9-31)13-19(21)25(32)30-26-20(15-29)18-7-6-17(12-23(18)36-26)16-4-2-1-3-5-16/h1-5,13-14,17H,6-12H2,(H,30,32)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Antibacterial activity against UDP-MurNAc-pentapeptide synthetase from Streptococcus pneumoniae.


Bioorg Med Chem Lett 14: 267-70 (2003)

More data for this
Ligand-Target Pair
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM50371262
PNG
(CHEMBL411672)
Show SMILES Clc1cc(Cl)c(cc1C(=O)Nc1sc2CCC(Cc2c1C#N)c1ccccc1)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C26H23Cl2N3O4S2/c27-21-14-22(28)24(37(33,34)31-8-10-35-11-9-31)13-19(21)25(32)30-26-20(15-29)18-12-17(6-7-23(18)36-26)16-4-2-1-3-5-16/h1-5,13-14,17H,6-12H2,(H,30,32)
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n/an/a 70n/an/an/an/an/an/a



University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae MurF


Citation and Details
More data for this
Ligand-Target Pair
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM50137760
PNG
(2,4-dichloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[...)
Show SMILES Clc1cc(Cl)c(cc1C(=O)Nc1sc2CCCc2c1C#N)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C19H17Cl2N3O4S2/c20-14-9-15(21)17(30(26,27)24-4-6-28-7-5-24)8-12(14)18(25)23-19-13(10-22)11-2-1-3-16(11)29-19/h8-9H,1-7H2,(H,23,25)
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n/an/a 300n/an/an/an/an/an/a



University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae MurF


Citation and Details
More data for this
Ligand-Target Pair
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM50137760
PNG
(2,4-dichloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[...)
Show SMILES Clc1cc(Cl)c(cc1C(=O)Nc1sc2CCCc2c1C#N)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C19H17Cl2N3O4S2/c20-14-9-15(21)17(30(26,27)24-4-6-28-7-5-24)8-12(14)18(25)23-19-13(10-22)11-2-1-3-16(11)29-19/h8-9H,1-7H2,(H,23,25)
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n/an/a 300n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antibacterial activity against UDP-MurNAc-pentapeptide synthetase from Streptococcus pneumoniae.


Bioorg Med Chem Lett 14: 267-70 (2003)

More data for this
Ligand-Target Pair
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM119115
PNG
(MurF inhibitor (compound 57))
Show SMILES Oc1cccc(CN2CCC3C(C2)SC(NC(=O)c2cc(c(Cl)cc2Cl)S(=O)(=O)N2CCOCC2)=C3C#N)c1
Show InChI InChI=1S/C26H26Cl2N4O5S2/c27-21-12-22(28)24(39(35,36)32-6-8-37-9-7-32)11-19(21)25(34)30-26-20(13-29)18-4-5-31(15-23(18)38-26)14-16-2-1-3-17(33)10-16/h1-3,10-12,18,23,33H,4-9,14-15H2,(H,30,34)
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n/an/a 420n/an/an/an/an/an/a



University of Ljubljana, A?kerceva 7, 1000 Ljubljana, Slovenia





Citation and Details
More data for this
Ligand-Target Pair
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM50137775
PNG
(2,4-DICHLORO-N-(3-CYANO-4,5,6,7-TETRAHYDRO-BENZOTH...)
Show SMILES Clc1cc(Cl)c(cc1C(=O)Nc1sc2CCCCc2c1C#N)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C20H19Cl2N3O4S2/c21-15-10-16(22)18(31(27,28)25-5-7-29-8-6-25)9-13(15)19(26)24-20-14(11-23)12-3-1-2-4-17(12)30-20/h9-10H,1-8H2,(H,24,26)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antibacterial activity against UDP-MurNAc-pentapeptide synthetase from Streptococcus pneumoniae.


Bioorg Med Chem Lett 14: 267-70 (2003)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM50137759
PNG
(2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-benzo[b]thi...)
Show SMILES CCN(CC)S(=O)(=O)c1ccc(Cl)c(c1)C(=O)Nc1sc2CCCCc2c1C#N
Show InChI InChI=1S/C20H22ClN3O3S2/c1-3-24(4-2)29(26,27)13-9-10-17(21)15(11-13)19(25)23-20-16(12-22)14-7-5-6-8-18(14)28-20/h9-11H,3-8H2,1-2H3,(H,23,25)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antibacterial activity against UDP-MurNAc-pentapeptide synthetase from Streptococcus pneumoniae.


Bioorg Med Chem Lett 14: 267-70 (2003)

More data for this
Ligand-Target Pair
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM50137759
PNG
(2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-benzo[b]thi...)
Show SMILES CCN(CC)S(=O)(=O)c1ccc(Cl)c(c1)C(=O)Nc1sc2CCCCc2c1C#N
Show InChI InChI=1S/C20H22ClN3O3S2/c1-3-24(4-2)29(26,27)13-9-10-17(21)15(11-13)19(25)23-20-16(12-22)14-7-5-6-8-18(14)28-20/h9-11H,3-8H2,1-2H3,(H,23,25)
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n/an/a 1.40E+3n/an/an/an/an/an/a



University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae MurF


Citation and Details
More data for this
Ligand-Target Pair
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM50137752
PNG
(2-Chloro-N-(3-cyano-4,5,6,7-tetrahydro-benzo[b]thi...)
Show SMILES Clc1ccc(cc1C(=O)Nc1sc2CCCCc2c1C#N)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C20H20ClN3O4S2/c21-17-6-5-13(30(26,27)24-7-9-28-10-8-24)11-15(17)19(25)23-20-16(12-22)14-3-1-2-4-18(14)29-20/h5-6,11H,1-4,7-10H2,(H,23,25)
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n/an/a 1.70E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antibacterial activity against UDP-MurNAc-pentapeptide synthetase from Streptococcus pneumoniae.


Bioorg Med Chem Lett 14: 267-70 (2003)

More data for this
Ligand-Target Pair
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM50371264
PNG
(CHEMBL258811)
Show SMILES Clc1ccc(cc1C(=O)Nc1sc2CCCc2c1C#N)S(=O)(=O)N1CCCCC1
Show InChI InChI=1S/C20H20ClN3O3S2/c21-17-8-7-13(29(26,27)24-9-2-1-3-10-24)11-15(17)19(25)23-20-16(12-22)14-5-4-6-18(14)28-20/h7-8,11H,1-6,9-10H2,(H,23,25)
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n/an/a 2.50E+3n/an/an/an/an/an/a



University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae MurF


Citation and Details
More data for this
Ligand-Target Pair
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM50137761
PNG
(2-chloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohep...)
Show SMILES CCN(CC)S(=O)(=O)c1ccc(Cl)c(c1)C(=O)Nc1sc2CCCCCc2c1C#N
Show InChI InChI=1S/C21H24ClN3O3S2/c1-3-25(4-2)30(27,28)14-10-11-18(22)16(12-14)20(26)24-21-17(13-23)15-8-6-5-7-9-19(15)29-21/h10-12H,3-9H2,1-2H3,(H,24,26)
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n/an/a 3.40E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antibacterial activity against UDP-MurNAc-pentapeptide synthetase from Streptococcus pneumoniae.


Bioorg Med Chem Lett 14: 267-70 (2003)

More data for this
Ligand-Target Pair
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM50137761
PNG
(2-chloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohep...)
Show SMILES CCN(CC)S(=O)(=O)c1ccc(Cl)c(c1)C(=O)Nc1sc2CCCCCc2c1C#N
Show InChI InChI=1S/C21H24ClN3O3S2/c1-3-25(4-2)30(27,28)14-10-11-18(22)16(12-14)20(26)24-21-17(13-23)15-8-6-5-7-9-19(15)29-21/h10-12H,3-9H2,1-2H3,(H,24,26)
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n/an/a 3.40E+3n/an/an/an/an/an/a



University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae MurF


Citation and Details
More data for this
Ligand-Target Pair
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM50137756
PNG
(2-Bromo-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thi...)
Show SMILES Brc1ccc(cc1C(=O)Nc1sc2CCCc2c1C#N)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C19H18BrN3O4S2/c20-16-5-4-12(29(25,26)23-6-8-27-9-7-23)10-14(16)18(24)22-19-15(11-21)13-2-1-3-17(13)28-19/h4-5,10H,1-3,6-9H2,(H,22,24)
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n/an/a 4.20E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antibacterial activity against UDP-MurNAc-pentapeptide synthetase from Streptococcus pneumoniae.


Bioorg Med Chem Lett 14: 267-70 (2003)

More data for this
Ligand-Target Pair
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM50137783
PNG
(2-Chloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohep...)
Show SMILES Clc1ccc(cc1C(=O)Nc1sc2CCCCCc2c1C#N)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C21H22ClN3O4S2/c22-18-7-6-14(31(27,28)25-8-10-29-11-9-25)12-16(18)20(26)24-21-17(13-23)15-4-2-1-3-5-19(15)30-21/h6-7,12H,1-5,8-11H2,(H,24,26)
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n/an/a 4.20E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antibacterial activity against UDP-MurNAc-pentapeptide synthetase from Streptococcus pneumoniae.


Bioorg Med Chem Lett 14: 267-70 (2003)

More data for this
Ligand-Target Pair
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM50137783
PNG
(2-Chloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohep...)
Show SMILES Clc1ccc(cc1C(=O)Nc1sc2CCCCCc2c1C#N)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C21H22ClN3O4S2/c22-18-7-6-14(31(27,28)25-8-10-29-11-9-25)12-16(18)20(26)24-21-17(13-23)15-4-2-1-3-5-19(15)30-21/h6-7,12H,1-5,8-11H2,(H,24,26)
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n/an/a 4.20E+3n/an/an/an/an/an/a



University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae MurF


Citation and Details
More data for this
Ligand-Target Pair
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM50137756
PNG
(2-Bromo-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thi...)
Show SMILES Brc1ccc(cc1C(=O)Nc1sc2CCCc2c1C#N)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C19H18BrN3O4S2/c20-16-5-4-12(29(25,26)23-6-8-27-9-7-23)10-14(16)18(24)22-19-15(11-21)13-2-1-3-17(13)28-19/h4-5,10H,1-3,6-9H2,(H,22,24)
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n/an/a 4.20E+3n/an/an/an/an/an/a



University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae MurF


Citation and Details
More data for this
Ligand-Target Pair
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM50137780
PNG
(2,4-dichloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[...)
Show SMILES CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2sc3CCCc3c2C#N)c(Cl)cc1Cl
Show InChI InChI=1S/C19H19Cl2N3O3S2/c1-3-24(4-2)29(26,27)17-8-12(14(20)9-15(17)21)18(25)23-19-13(10-22)11-6-5-7-16(11)28-19/h8-9H,3-7H2,1-2H3,(H,23,25)
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n/an/a 5.20E+3n/an/an/an/an/an/a



University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae MurF


Citation and Details
More data for this
Ligand-Target Pair
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM50137780
PNG
(2,4-dichloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[...)
Show SMILES CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2sc3CCCc3c2C#N)c(Cl)cc1Cl
Show InChI InChI=1S/C19H19Cl2N3O3S2/c1-3-24(4-2)29(26,27)17-8-12(14(20)9-15(17)21)18(25)23-19-13(10-22)11-6-5-7-16(11)28-19/h8-9H,3-7H2,1-2H3,(H,23,25)
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n/an/a 5.20E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antibacterial activity against UDP-MurNAc-pentapeptide synthetase from Streptococcus pneumoniae.


Bioorg Med Chem Lett 14: 267-70 (2003)

More data for this
Ligand-Target Pair
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM50137769
PNG
(2-(2-Chloro-5-diethylsulfamoyl-benzoylamino)-3-cya...)
Show SMILES CCOC(=O)C1CCc2c(C1)sc(NC(=O)c1cc(ccc1Cl)S(=O)(=O)N(CC)CC)c2C#N
Show InChI InChI=1S/C23H26ClN3O5S2/c1-4-27(5-2)34(30,31)15-8-10-19(24)17(12-15)21(28)26-22-18(13-25)16-9-7-14(11-20(16)33-22)23(29)32-6-3/h8,10,12,14H,4-7,9,11H2,1-3H3,(H,26,28)
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n/an/a 6.00E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antibacterial activity against UDP-MurNAc-pentapeptide synthetase from Streptococcus pneumoniae.


Bioorg Med Chem Lett 14: 267-70 (2003)

More data for this
Ligand-Target Pair
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM50371263
PNG
(CHEMBL409244)
Show SMILES Clc1ccc(cc1C(=O)Nc1sc(CCc2ccncc2)cc1C#N)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C23H21ClN4O4S2/c24-21-4-3-19(34(30,31)28-9-11-32-12-10-28)14-20(21)22(29)27-23-17(15-25)13-18(33-23)2-1-16-5-7-26-8-6-16/h3-8,13-14H,1-2,9-12H2,(H,27,29)
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n/an/a 6.00E+3n/an/an/an/an/an/a



University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae MurF


Citation and Details
More data for this
Ligand-Target Pair
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM50371260
PNG
(CHEMBL271135)
Show SMILES CCOC(=O)C1CCc2sc(NC(=O)c3cc(ccc3Cl)S(=O)(=O)N(CC)CC)c(C#N)c2C1
Show InChI InChI=1S/C23H26ClN3O5S2/c1-4-27(5-2)34(30,31)15-8-9-19(24)17(12-15)21(28)26-22-18(13-25)16-11-14(23(29)32-6-3)7-10-20(16)33-22/h8-9,12,14H,4-7,10-11H2,1-3H3,(H,26,28)
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n/an/a 6.00E+3n/an/an/an/an/an/a



University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae MurF


Citation and Details
More data for this
Ligand-Target Pair
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM50137779
PNG
(2-chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]th...)
Show SMILES Fc1cc(Cl)c(cc1S(=O)(=O)N1CCOCC1)C(=O)Nc1sc2CCCc2c1C#N
Show InChI InChI=1S/C19H17ClFN3O4S2/c20-14-9-15(21)17(30(26,27)24-4-6-28-7-5-24)8-12(14)18(25)23-19-13(10-22)11-2-1-3-16(11)29-19/h8-9H,1-7H2,(H,23,25)
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n/an/a 6.40E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antibacterial activity against UDP-MurNAc-pentapeptide synthetase from Streptococcus pneumoniae.


Bioorg Med Chem Lett 14: 267-70 (2003)

More data for this
Ligand-Target Pair
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM50137779
PNG
(2-chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]th...)
Show SMILES Fc1cc(Cl)c(cc1S(=O)(=O)N1CCOCC1)C(=O)Nc1sc2CCCc2c1C#N
Show InChI InChI=1S/C19H17ClFN3O4S2/c20-14-9-15(21)17(30(26,27)24-4-6-28-7-5-24)8-12(14)18(25)23-19-13(10-22)11-2-1-3-16(11)29-19/h8-9H,1-7H2,(H,23,25)
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n/an/a>6.40E+3n/an/an/an/an/an/a



University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae MurF


Citation and Details
More data for this
Ligand-Target Pair
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM50137781
PNG
(2-chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]th...)
Show SMILES OCCCNS(=O)(=O)c1ccc(Cl)c(c1)C(=O)Nc1sc2CCCc2c1C#N
Show InChI InChI=1S/C18H18ClN3O4S2/c19-15-6-5-11(28(25,26)21-7-2-8-23)9-13(15)17(24)22-18-14(10-20)12-3-1-4-16(12)27-18/h5-6,9,21,23H,1-4,7-8H2,(H,22,24)
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n/an/a 8.00E+3n/an/an/an/an/an/a



University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae MurF


Citation and Details
More data for this
Ligand-Target Pair
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM50137781
PNG
(2-chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]th...)
Show SMILES OCCCNS(=O)(=O)c1ccc(Cl)c(c1)C(=O)Nc1sc2CCCc2c1C#N
Show InChI InChI=1S/C18H18ClN3O4S2/c19-15-6-5-11(28(25,26)21-7-2-8-23)9-13(15)17(24)22-18-14(10-20)12-3-1-4-16(12)27-18/h5-6,9,21,23H,1-4,7-8H2,(H,22,24)
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n/an/a 8.00E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antibacterial activity against UDP-MurNAc-pentapeptide synthetase from Streptococcus pneumoniae.


Bioorg Med Chem Lett 14: 267-70 (2003)

More data for this
Ligand-Target Pair
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM50137778
PNG
(2-Chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]th...)
Show SMILES CCN(CC)S(=O)(=O)c1ccc(Cl)c(c1)C(=O)Nc1sc2CCCc2c1C#N
Show InChI InChI=1S/C19H20ClN3O3S2/c1-3-23(4-2)28(25,26)12-8-9-16(20)14(10-12)18(24)22-19-15(11-21)13-6-5-7-17(13)27-19/h8-10H,3-7H2,1-2H3,(H,22,24)
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n/an/a 8.00E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antibacterial activity against UDP-MurNAc-pentapeptide synthetase from Streptococcus pneumoniae.


Bioorg Med Chem Lett 14: 267-70 (2003)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM50137757
PNG
(2-Chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]th...)
Show SMILES Clc1ccc(cc1C(=O)Nc1sc2CCCc2c1C#N)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C19H18ClN3O4S2/c20-16-5-4-12(29(25,26)23-6-8-27-9-7-23)10-14(16)18(24)22-19-15(11-21)13-2-1-3-17(13)28-19/h4-5,10H,1-3,6-9H2,(H,22,24)
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n/an/a 9.00E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antibacterial activity against UDP-MurNAc-pentapeptide synthetase from Streptococcus pneumoniae.


Bioorg Med Chem Lett 14: 267-70 (2003)

More data for this
Ligand-Target Pair
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM50137757
PNG
(2-Chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]th...)
Show SMILES Clc1ccc(cc1C(=O)Nc1sc2CCCc2c1C#N)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C19H18ClN3O4S2/c20-16-5-4-12(29(25,26)23-6-8-27-9-7-23)10-14(16)18(24)22-19-15(11-21)13-2-1-3-17(13)28-19/h4-5,10H,1-3,6-9H2,(H,22,24)
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n/an/a 9.00E+3n/an/an/an/an/an/a



University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae MurF


Citation and Details
More data for this
Ligand-Target Pair
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM81629
PNG
(MurF inhibitor, 13)
Show SMILES CCN(CC)S(=O)(=O)c1ccc(Cl)c(c1)C(=O)Nc1sc(Br)cc1C#N
Show InChI InChI=1S/C16H15BrClN3O3S2/c1-3-21(4-2)26(23,24)11-5-6-13(18)12(8-11)15(22)20-16-10(9-19)7-14(17)25-16/h5-8H,3-4H2,1-2H3,(H,20,22)
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n/an/a 1.26E+4n/an/an/an/an/an/a



University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae MurF


Citation and Details
More data for this
Ligand-Target Pair
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM50137766
PNG
(2-chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]th...)
Show SMILES CNS(=O)(=O)c1ccc(Cl)c(c1)C(=O)Nc1sc2CCCc2c1C#N
Show InChI InChI=1S/C16H14ClN3O3S2/c1-19-25(22,23)9-5-6-13(17)11(7-9)15(21)20-16-12(8-18)10-3-2-4-14(10)24-16/h5-7,19H,2-4H2,1H3,(H,20,21)
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n/an/a 1.50E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antibacterial activity against UDP-MurNAc-pentapeptide synthetase from Streptococcus pneumoniae.


Bioorg Med Chem Lett 14: 267-70 (2003)

More data for this
Ligand-Target Pair
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM50137766
PNG
(2-chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]th...)
Show SMILES CNS(=O)(=O)c1ccc(Cl)c(c1)C(=O)Nc1sc2CCCc2c1C#N
Show InChI InChI=1S/C16H14ClN3O3S2/c1-19-25(22,23)9-5-6-13(17)11(7-9)15(21)20-16-12(8-18)10-3-2-4-14(10)24-16/h5-7,19H,2-4H2,1H3,(H,20,21)
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n/an/a 1.50E+4n/an/an/an/an/an/a



University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae MurF


Citation and Details
More data for this
Ligand-Target Pair
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM119116
PNG
(MurF inhibitor (compound 58))
Show SMILES NC(N)=[NH+]CCOc1ccc(Cl)c(c1)C(=O)NC1=C(C#N)C2CCN(Cc3ccc(O)cc3)CC2S1
Show InChI InChI=1S/C25H27ClN6O3S/c26-21-6-5-17(35-10-8-30-25(28)29)11-19(21)23(34)31-24-20(12-27)18-7-9-32(14-22(18)36-24)13-15-1-3-16(33)4-2-15/h1-6,11,18,22,33H,7-10,13-14H2,(H,31,34)(H4,28,29,30)/p+1
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n/an/a 2.00E+4n/an/an/an/an/an/a



University of Ljubljana, A?kerceva 7, 1000 Ljubljana, Slovenia





Citation and Details
More data for this
Ligand-Target Pair
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM81625
PNG
(MurF inhibitor, 4)
Show SMILES OCCCCNS(=O)(=O)c1ccc(Cl)c(c1)C(=O)Nc1sc2CCCc2c1C#N
Show InChI InChI=1S/C19H20ClN3O4S2/c20-16-7-6-12(29(26,27)22-8-1-2-9-24)10-14(16)18(25)23-19-15(11-21)13-4-3-5-17(13)28-19/h6-7,10,22,24H,1-5,8-9H2,(H,23,25)
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n/an/a 2.20E+4n/an/an/an/an/an/a



University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae MurF


Citation and Details
More data for this
Ligand-Target Pair
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM50137770
PNG
(2-chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]th...)
Show SMILES Clc1ccc(cc1C(=O)Nc1sc2CCCc2c1C#N)S(=O)(=O)Nc1ccccc1
Show InChI InChI=1S/C21H16ClN3O3S2/c22-18-10-9-14(30(27,28)25-13-5-2-1-3-6-13)11-16(18)20(26)24-21-17(12-23)15-7-4-8-19(15)29-21/h1-3,5-6,9-11,25H,4,7-8H2,(H,24,26)
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n/an/a 2.60E+4n/an/an/an/an/an/a



University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae MurF


Citation and Details
More data for this
Ligand-Target Pair
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM50137770
PNG
(2-chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]th...)
Show SMILES Clc1ccc(cc1C(=O)Nc1sc2CCCc2c1C#N)S(=O)(=O)Nc1ccccc1
Show InChI InChI=1S/C21H16ClN3O3S2/c22-18-10-9-14(30(27,28)25-13-5-2-1-3-6-13)11-16(18)20(26)24-21-17(12-23)15-7-4-8-19(15)29-21/h1-3,5-6,9-11,25H,4,7-8H2,(H,24,26)
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n/an/a 2.60E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antibacterial activity against UDP-MurNAc-pentapeptide synthetase from Streptococcus pneumoniae.


Bioorg Med Chem Lett 14: 267-70 (2003)

More data for this
Ligand-Target Pair
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM50137767
PNG
(2-Chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]th...)
Show SMILES CNc1cc(Cl)c(cc1S(=O)(=O)N1CCOCC1)C(=O)Nc1sc2CCCc2c1C#N
Show InChI InChI=1S/C20H21ClN4O4S2/c1-23-16-10-15(21)13(9-18(16)31(27,28)25-5-7-29-8-6-25)19(26)24-20-14(11-22)12-3-2-4-17(12)30-20/h9-10,23H,2-8H2,1H3,(H,24,26)
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n/an/a 6.20E+4n/an/an/an/an/an/a



University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae MurF


Citation and Details
More data for this
Ligand-Target Pair
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM50137767
PNG
(2-Chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]th...)
Show SMILES CNc1cc(Cl)c(cc1S(=O)(=O)N1CCOCC1)C(=O)Nc1sc2CCCc2c1C#N
Show InChI InChI=1S/C20H21ClN4O4S2/c1-23-16-10-15(21)13(9-18(16)31(27,28)25-5-7-29-8-6-25)19(26)24-20-14(11-22)12-3-2-4-17(12)30-20/h9-10,23H,2-8H2,1H3,(H,24,26)
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n/an/a 6.20E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antibacterial activity against UDP-MurNAc-pentapeptide synthetase from Streptococcus pneumoniae.


Bioorg Med Chem Lett 14: 267-70 (2003)

More data for this
Ligand-Target Pair
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM50137782
PNG
(2-(2-chloro-5-diethylsulfamoyl-benzoylamino)-5,6-d...)
Show SMILES CCN(CC)S(=O)(=O)c1ccc(Cl)c(c1)C(=O)Nc1sc2CCCc2c1C(N)=O
Show InChI InChI=1S/C19H22ClN3O4S2/c1-3-23(4-2)29(26,27)11-8-9-14(20)13(10-11)18(25)22-19-16(17(21)24)12-6-5-7-15(12)28-19/h8-10H,3-7H2,1-2H3,(H2,21,24)(H,22,25)
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n/an/a 6.60E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antibacterial activity against UDP-MurNAc-pentapeptide synthetase from Streptococcus pneumoniae.


Bioorg Med Chem Lett 14: 267-70 (2003)

More data for this
Ligand-Target Pair
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM50137782
PNG
(2-(2-chloro-5-diethylsulfamoyl-benzoylamino)-5,6-d...)
Show SMILES CCN(CC)S(=O)(=O)c1ccc(Cl)c(c1)C(=O)Nc1sc2CCCc2c1C(N)=O
Show InChI InChI=1S/C19H22ClN3O4S2/c1-3-23(4-2)29(26,27)11-8-9-14(20)13(10-11)18(25)22-19-16(17(21)24)12-6-5-7-15(12)28-19/h8-10H,3-7H2,1-2H3,(H2,21,24)(H,22,25)
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n/an/a 6.60E+4n/an/an/an/an/an/a



University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae MurF


Citation and Details
More data for this
Ligand-Target Pair
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM50137764
PNG
(CHEMBL431263 | N-(3-cyano-5,6-dihydro-4H-cyclopent...)
Show SMILES CN(C)CCCNc1ccc(cc1C(=O)Nc1sc2CCCc2c1C#N)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C24H31N5O4S2/c1-28(2)10-4-9-26-21-8-7-17(35(31,32)29-11-13-33-14-12-29)15-19(21)23(30)27-24-20(16-25)18-5-3-6-22(18)34-24/h7-8,15,26H,3-6,9-14H2,1-2H3,(H,27,30)
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n/an/a 7.40E+4n/an/an/an/an/an/a



University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae MurF


Citation and Details
More data for this
Ligand-Target Pair
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM50137764
PNG
(CHEMBL431263 | N-(3-cyano-5,6-dihydro-4H-cyclopent...)
Show SMILES CN(C)CCCNc1ccc(cc1C(=O)Nc1sc2CCCc2c1C#N)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C24H31N5O4S2/c1-28(2)10-4-9-26-21-8-7-17(35(31,32)29-11-13-33-14-12-29)15-19(21)23(30)27-24-20(16-25)18-5-3-6-22(18)34-24/h7-8,15,26H,3-6,9-14H2,1-2H3,(H,27,30)
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n/an/a 7.40E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Antibacterial activity against UDP-MurNAc-pentapeptide synthetase from Streptococcus pneumoniae.


Bioorg Med Chem Lett 14: 267-70 (2003)

More data for this
Ligand-Target Pair
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM81627
PNG
(MurF inhibitor, 6)
Show SMILES NS(=O)(=O)c1ccc(Cl)c(c1)C(=O)Nc1sc2CCCc2c1C#N
Show InChI InChI=1S/C15H12ClN3O3S2/c16-12-5-4-8(24(18,21)22)6-10(12)14(20)19-15-11(7-17)9-2-1-3-13(9)23-15/h4-6H,1-3H2,(H,19,20)(H2,18,21,22)
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n/an/a 7.80E+4n/an/an/an/an/an/a



University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae MurF


Citation and Details
More data for this
Ligand-Target Pair
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM50137754
PNG
(2-Chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]th...)
Show SMILES CCN(CC)S(=O)(=O)c1ccc(Cl)c(c1)C(=O)N(C)c1sc2CCCc2c1C#N
Show InChI InChI=1S/C20H22ClN3O3S2/c1-4-24(5-2)29(26,27)13-9-10-17(21)15(11-13)19(25)23(3)20-16(12-22)14-7-6-8-18(14)28-20/h9-11H,4-8H2,1-3H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae MurF


Citation and Details
More data for this
Ligand-Target Pair
MurF (S. pneumoniae)


(Streptococcus pneumoniae (Firmicutes))
BDBM50137755
PNG
(2-Chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]th...)
Show SMILES OCCCNc1cc(Cl)c(cc1S(=O)(=O)N1CCOCC1)C(=O)Nc1sc2CCCc2c1C#N
Show InChI InChI=1S/C22H25ClN4O5S2/c23-17-12-18(25-5-2-8-28)20(34(30,31)27-6-9-32-10-7-27)11-15(17)21(29)26-22-16(13-24)14-3-1-4-19(14)33-22/h11-12,25,28H,1-10H2,(H,26,29)
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae MurF


Citation and Details
More data for this
Ligand-Target Pair
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