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Compile Data Set for Download or QSAR

Found 21 hits from Achillion Pharmaceuticals, Inc.   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
DNA Gyrase


(Staphylococcus aureus)
BDBM50483850
PNG
(CHEMBL1774147)
Show SMILES COc1c(N2CC[C@H](C2)[C@H](C)N)c(F)cc2c1n(C1CC1)c1s[nH]c(=O)c1c2=O
Show InChI InChI=1S/C20H23FN4O3S/c1-9(22)10-5-6-24(8-10)16-13(21)7-12-15(18(16)28-2)25(11-3-4-11)20-14(17(12)26)19(27)23-29-20/h7,9-11H,3-6,8,22H2,1-2H3,(H,23,27)/t9-,10+/m0/s1
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n/an/a 680n/an/an/an/an/an/a



Achillion Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild-type Staphylococcus aureus DNA gyrase assessed as inhibition of supercoiling of pBR322 DNA after 60 min by gel electrophoresis ass...


J Med Chem 54: 3268-82 (2011)

More data for this
Ligand-Target Pair
DNA Gyrase


(Staphylococcus aureus)
BDBM50330327
PNG
((R)-7-(3-(2-aminopropan-2-yl)pyrrolidin-1-yl)-9-cy...)
Show SMILES COc1c(N2CC[C@H](C2)C(C)(C)N)c(F)cc2c1n(C1CC1)c1s[nH]c(=O)c1c2=O
Show InChI InChI=1/C21H25FN4O3S/c1-21(2,23)10-6-7-25(9-10)16-13(22)8-12-15(18(16)29-3)26(11-4-5-11)20-14(17(12)27)19(28)24-30-20/h8,10-11H,4-7,9,23H2,1-3H3,(H,24,28)/t10-/s2
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n/an/a 680n/an/an/an/an/an/a



Achillion Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild-type Staphylococcus aureus DNA gyrase assessed as inhibition of supercoiling of pBR322 DNA after 60 min by gel electrophoresis ass...


J Med Chem 54: 3268-82 (2011)

More data for this
Ligand-Target Pair
DNA Gyrase


(Staphylococcus aureus)
BDBM50483849
PNG
(CHEMBL1774153)
Show SMILES CN[C@@H](C)[C@@H]1CCN(C1)c1c(F)cc2c(c1OC)n(C1CC1)c1s[nH]c(=O)c1c2=O
Show InChI InChI=1S/C21H25FN4O3S/c1-10(23-2)11-6-7-25(9-11)17-14(22)8-13-16(19(17)29-3)26(12-4-5-12)21-15(18(13)27)20(28)24-30-21/h8,10-12,23H,4-7,9H2,1-3H3,(H,24,28)/t10-,11+/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



Achillion Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild-type Staphylococcus aureus DNA gyrase assessed as inhibition of supercoiling of pBR322 DNA after 60 min by gel electrophoresis ass...


J Med Chem 54: 3268-82 (2011)

More data for this
Ligand-Target Pair
DNA Gyrase


(Staphylococcus aureus)
BDBM50483851
PNG
(CHEMBL1774264)
Show SMILES COc1c(N2CC[C@H](C2)[C@H](C)NCCF)c(F)cc2c1n(C1CC1)c1s[nH]c(=O)c1c2=O
Show InChI InChI=1S/C22H26F2N4O3S/c1-11(25-7-6-23)12-5-8-27(10-12)18-15(24)9-14-17(20(18)31-2)28(13-3-4-13)22-16(19(14)29)21(30)26-32-22/h9,11-13,25H,3-8,10H2,1-2H3,(H,26,30)/t11-,12+/m0/s1
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n/an/a 1.32E+3n/an/an/an/an/an/a



Achillion Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild-type Staphylococcus aureus DNA gyrase assessed as inhibition of supercoiling of pBR322 DNA after 60 min by gel electrophoresis ass...


J Med Chem 54: 3268-82 (2011)

More data for this
Ligand-Target Pair
DNA Gyrase


(Staphylococcus aureus)
BDBM50476068
PNG
(CHEMBL219534)
Show SMILES COc1c(c(F)cc2c1n(C1CC1)c1s[nH]c(=O)c1c2=O)-c1ccnc(C)c1
Show InChI InChI=1S/C20H16FN3O3S/c1-9-7-10(5-6-22-9)14-13(21)8-12-16(18(14)27-2)24(11-3-4-11)20-15(17(12)25)19(26)23-28-20/h5-8,11H,3-4H2,1-2H3,(H,23,26)
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n/an/a 1.60E+3n/an/an/an/an/an/a



Achillion Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyrase by supercoiling assay


J Med Chem 50: 199-210 (2007)

More data for this
Ligand-Target Pair
DNA Gyrase


(Staphylococcus aureus)
BDBM50476067
PNG
(CHEMBL219216)
Show SMILES COc1c(c(F)cc2c1n(C1CC1)c1s[nH]c(=O)c1c2=O)-c1ccc2CNCc2c1
Show InChI InChI=1S/C22H18FN3O3S/c1-29-20-16(10-2-3-11-8-24-9-12(11)6-10)15(23)7-14-18(20)26(13-4-5-13)22-17(19(14)27)21(28)25-30-22/h2-3,6-7,13,24H,4-5,8-9H2,1H3,(H,25,28)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Achillion Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyrase by supercoiling assay


J Med Chem 50: 199-210 (2007)

More data for this
Ligand-Target Pair
DNA Gyrase


(Staphylococcus aureus)
BDBM50476066
PNG
(CHEMBL436512)
Show SMILES COc1c(c(F)cc2c1n(C1CC1)c1s[nH]c(=O)c1c2=O)-c1ccc2[C@@H](C)NCc2c1
Show InChI InChI=1/C23H20FN3O3S/c1-10-14-6-3-11(7-12(14)9-25-10)17-16(24)8-15-19(21(17)30-2)27(13-4-5-13)23-18(20(15)28)22(29)26-31-23/h3,6-8,10,13,25H,4-5,9H2,1-2H3,(H,26,29)/t10-/s2
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n/an/a 2.10E+3n/an/an/an/an/an/a



Achillion Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyrase by supercoiling assay


J Med Chem 50: 199-210 (2007)

More data for this
Ligand-Target Pair
DNA Gyrase


(Staphylococcus aureus)
BDBM50476065
PNG
(CHEMBL220656)
Show SMILES COc1c(c(F)cc2c1n(C1CC1)c1s[nH]c(=O)c1c2=O)-c1cc(C)nc(C)c1
Show InChI InChI=1S/C21H18FN3O3S/c1-9-6-11(7-10(2)23-9)15-14(22)8-13-17(19(15)28-3)25(12-4-5-12)21-16(18(13)26)20(27)24-29-21/h6-8,12H,4-5H2,1-3H3,(H,24,27)
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n/an/a 3.20E+3n/an/an/an/an/an/a



Achillion Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyrase by supercoiling assay


J Med Chem 50: 199-210 (2007)

More data for this
Ligand-Target Pair
DNA Gyrase Subunit A


(Staphylococcus aureus)
BDBM50483850
PNG
(CHEMBL1774147)
Show SMILES COc1c(N2CC[C@H](C2)[C@H](C)N)c(F)cc2c1n(C1CC1)c1s[nH]c(=O)c1c2=O
Show InChI InChI=1S/C20H23FN4O3S/c1-9(22)10-5-6-24(8-10)16-13(21)7-12-15(18(16)28-2)25(11-3-4-11)20-14(17(12)26)19(27)23-29-20/h7,9-11H,3-6,8,22H2,1-2H3,(H,23,27)/t9-,10+/m0/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



Achillion Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyrase Ser84Leu mutant assessed as inhibition of supercoiling of pBR322 DNA after 60 min by gel electrophores...


J Med Chem 54: 3268-82 (2011)

More data for this
Ligand-Target Pair
DNA Gyrase Subunit A


(Staphylococcus aureus)
BDBM50330327
PNG
((R)-7-(3-(2-aminopropan-2-yl)pyrrolidin-1-yl)-9-cy...)
Show SMILES COc1c(N2CC[C@H](C2)C(C)(C)N)c(F)cc2c1n(C1CC1)c1s[nH]c(=O)c1c2=O
Show InChI InChI=1/C21H25FN4O3S/c1-21(2,23)10-6-7-25(9-10)16-13(22)8-12-15(18(16)29-3)26(11-4-5-11)20-14(17(12)27)19(28)24-30-20/h8,10-11H,4-7,9,23H2,1-3H3,(H,24,28)/t10-/s2
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n/an/a 4.20E+3n/an/an/an/an/an/a



Achillion Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyrase Ser84Leu mutant assessed as inhibition of supercoiling of pBR322 DNA after 60 min by gel electrophores...


J Med Chem 54: 3268-82 (2011)

More data for this
Ligand-Target Pair
DNA Gyrase


(Staphylococcus aureus)
BDBM50178917
PNG
((S,Z)-7-(3-(aminomethyl)-4-(methoxyimino)pyrrolidi...)
Show SMILES CO\N=C1/CN(CC1CN)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)C1CC1
Show InChI InChI=1/C18H20FN5O4/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27)/b22-14+
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n/an/a 5.60E+3n/an/an/an/an/an/a



Achillion Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild-type Staphylococcus aureus DNA gyrase assessed as inhibition of supercoiling of pBR322 DNA after 60 min by gel electrophoresis ass...


J Med Chem 54: 3268-82 (2011)

More data for this
Ligand-Target Pair
DNA Gyrase


(Staphylococcus aureus)
BDBM50178917
PNG
((S,Z)-7-(3-(aminomethyl)-4-(methoxyimino)pyrrolidi...)
Show SMILES CO\N=C1/CN(CC1CN)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)C1CC1
Show InChI InChI=1/C18H20FN5O4/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27)/b22-14+
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n/an/a 5.60E+3n/an/an/an/an/an/a



Achillion Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyrase by supercoiling assay


J Med Chem 50: 199-210 (2007)

More data for this
Ligand-Target Pair
DNA Gyrase


(Staphylococcus aureus)
BDBM50366824
PNG
(Avelox | MOXIFLOXACIN)
Show SMILES COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/t11-,16+/s2
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n/an/a 7.70E+3n/an/an/an/an/an/a



Achillion Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild-type Staphylococcus aureus DNA gyrase assessed as inhibition of supercoiling of pBR322 DNA after 60 min by gel electrophoresis ass...


J Med Chem 54: 3268-82 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA Gyrase Subunit A


(Staphylococcus aureus)
BDBM50483851
PNG
(CHEMBL1774264)
Show SMILES COc1c(N2CC[C@H](C2)[C@H](C)NCCF)c(F)cc2c1n(C1CC1)c1s[nH]c(=O)c1c2=O
Show InChI InChI=1S/C22H26F2N4O3S/c1-11(25-7-6-23)12-5-8-27(10-12)18-15(24)9-14-17(20(18)31-2)28(13-3-4-13)22-16(19(14)29)21(30)26-32-22/h9,11-13,25H,3-8,10H2,1-2H3,(H,26,30)/t11-,12+/m0/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



Achillion Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyrase Ser84Leu mutant assessed as inhibition of supercoiling of pBR322 DNA after 60 min by gel electrophores...


J Med Chem 54: 3268-82 (2011)

More data for this
Ligand-Target Pair
DNA Gyrase Subunit A


(Staphylococcus aureus)
BDBM50483849
PNG
(CHEMBL1774153)
Show SMILES CN[C@@H](C)[C@@H]1CCN(C1)c1c(F)cc2c(c1OC)n(C1CC1)c1s[nH]c(=O)c1c2=O
Show InChI InChI=1S/C21H25FN4O3S/c1-10(23-2)11-6-7-25(9-11)17-14(22)8-13-16(19(17)29-3)26(12-4-5-12)21-15(18(13)27)20(28)24-30-21/h8,10-12,23H,4-7,9H2,1-3H3,(H,24,28)/t10-,11+/m0/s1
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n/an/a 1.87E+4n/an/an/an/an/an/a



Achillion Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyrase Ser84Leu mutant assessed as inhibition of supercoiling of pBR322 DNA after 60 min by gel electrophores...


J Med Chem 54: 3268-82 (2011)

More data for this
Ligand-Target Pair
DNA Gyrase


(Staphylococcus aureus)
BDBM50366824
PNG
(Avelox | MOXIFLOXACIN)
Show SMILES COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/t11-,16+/s2
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n/an/a 2.80E+4n/an/an/an/an/an/a



Achillion Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyrase by supercoiling assay


J Med Chem 50: 199-210 (2007)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA Gyrase


(Staphylococcus aureus)
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 6.20E+4n/an/an/an/an/an/a



Achillion Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild-type Staphylococcus aureus DNA gyrase assessed as inhibition of supercoiling of pBR322 DNA after 60 min by gel electrophoresis ass...


J Med Chem 54: 3268-82 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA Gyrase


(Staphylococcus aureus)
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 6.20E+4n/an/an/an/an/an/a



Achillion Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyrase by supercoiling assay


J Med Chem 50: 199-210 (2007)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA Gyrase Subunit A


(Staphylococcus aureus)
BDBM50366824
PNG
(Avelox | MOXIFLOXACIN)
Show SMILES COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/t11-,16+/s2
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n/an/a>2.00E+5n/an/an/an/an/an/a



Achillion Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyrase Ser84Leu mutant assessed as inhibition of supercoiling of pBR322 DNA after 60 min by gel electrophores...


J Med Chem 54: 3268-82 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA Gyrase Subunit A


(Staphylococcus aureus)
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a>2.00E+5n/an/an/an/an/an/a



Achillion Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyrase Ser84Leu mutant assessed as inhibition of supercoiling of pBR322 DNA after 60 min by gel electrophores...


J Med Chem 54: 3268-82 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA Gyrase Subunit A


(Staphylococcus aureus)
BDBM50178917
PNG
((S,Z)-7-(3-(aminomethyl)-4-(methoxyimino)pyrrolidi...)
Show SMILES CO\N=C1/CN(CC1CN)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)C1CC1
Show InChI InChI=1/C18H20FN5O4/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27)/b22-14+
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n/an/a>2.00E+5n/an/an/an/an/an/a



Achillion Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyrase Ser84Leu mutant assessed as inhibition of supercoiling of pBR322 DNA after 60 min by gel electrophores...


J Med Chem 54: 3268-82 (2011)

More data for this
Ligand-Target Pair