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Compile Data Set for Download or QSAR

Found 10 hits from Achillion Pharmaceuticals   
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)
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)
PDB
MMDB

KEGG

B.MOAD
DrugBank
GoogleScholar
UniChem
PubMed
n/an/a 1.60E+3n/an/an/an/an/an/a



Achillion Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus wild-type DNA gyrase supercoiling activity assessed as effect on conversion of relaxed pBR322 DNA to supercoiled ...


Antimicrob Agents Chemother 51: 2445-53 (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)
PDB
MMDB

KEGG

B.MOAD
DrugBank
GoogleScholar
UniChem
PubMed
n/an/a 3.20E+3n/an/an/an/an/an/a



Achillion Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus wild-type DNA gyrase supercoiling activity assessed as effect on conversion of relaxed pBR322 DNA to supercoiled ...


Antimicrob Agents Chemother 51: 2445-53 (2007)

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+
PDB
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CHEBI
CHEMBL
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PC cid
PC sid
UniChem

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PubMed
n/an/a 5.60E+3n/an/an/an/an/an/a



Achillion Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus wild-type DNA gyrase supercoiling activity assessed as effect on conversion of relaxed pBR322 DNA to supercoiled ...


Antimicrob Agents Chemother 51: 2445-53 (2007)

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


(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)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
UniChem
PubMed
n/an/a 2.15E+4n/an/an/an/an/an/a



Achillion Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyrase gyrA S84L mutant supercoiling activity assessed as effect on conversion of relaxed pBR322 DNA to super...


Antimicrob Agents Chemother 51: 2445-53 (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
PDB
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CHEBI
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KEGG
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PC cid
PC sid
PDB
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PDB
PubMed
n/an/a 2.75E+4n/an/an/an/an/an/a



Achillion Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus wild-type DNA gyrase supercoiling activity assessed as effect on conversion of relaxed pBR322 DNA to supercoiled ...


Antimicrob Agents Chemother 51: 2445-53 (2007)

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


(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)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
UniChem
PubMed
n/an/a 5.23E+4n/an/an/an/an/an/a



Achillion Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyrase gyrA S84L mutant supercoiling activity assessed as effect on conversion of relaxed pBR322 DNA to super...


Antimicrob Agents Chemother 51: 2445-53 (2007)

More data for this
Ligand-Target Pair
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)
PDB
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CHEBI
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PC cid
PC sid
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DrugBank
PDB
PubMed
n/an/a 6.17E+4n/an/an/an/an/an/a



Achillion Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus wild-type DNA gyrase supercoiling activity assessed as effect on conversion of relaxed pBR322 DNA to supercoiled ...


Antimicrob Agents Chemother 51: 2445-53 (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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CHEBI
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PC cid
PC sid
PDB
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Similars

PDB
PubMed
n/an/a 2.27E+5n/an/an/an/an/an/a



Achillion Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyrase gyrA S84L mutant supercoiling activity assessed as effect on conversion of relaxed pBR322 DNA to super...


Antimicrob Agents Chemother 51: 2445-53 (2007)

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+
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEBI
CHEMBL
DrugBank
PC cid
PC sid
UniChem

Patents


Similars

PubMed
n/an/a>3.00E+5n/an/an/an/an/an/a



Achillion Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyrase gyrA S84L mutant supercoiling activity assessed as effect on conversion of relaxed pBR322 DNA to super...


Antimicrob Agents Chemother 51: 2445-53 (2007)

More data for this
Ligand-Target Pair
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)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEBI
CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

DrugBank
PDB
PubMed
n/an/a>3.00E+5n/an/an/an/an/an/a



Achillion Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyrase gyrA S84L mutant supercoiling activity assessed as effect on conversion of relaxed pBR322 DNA to super...


Antimicrob Agents Chemother 51: 2445-53 (2007)

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