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Compile Data Set for Download or QSAR

Found 36 hits from Birla Institute of Technology and Science   
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
Integrase


(Human immunodeficiency virus 1)
BDBM50477464
PNG
(CHEMBL396688)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCN(CNC(=O)C2=C(O)[C@H]([C@@H]3[C@@H](O)[C@H]4C(C(=O)c5c(O)cccc5[C@@]4(C)O)=C(O)[C@]3(O)C2=O)N(C)C)CC1
Show InChI InChI=1S/C39H42FN5O12/c1-5-44-15-18(37(54)55)30(47)17-13-20(40)22(14-21(17)44)45-11-9-43(10-12-45)16-41-36(53)26-32(49)29(42(3)4)28-33(50)27-25(34(51)39(28,57)35(26)52)31(48)24-19(38(27,2)56)7-6-8-23(24)46/h6-8,13-15,27-29,33,46,49-51,56-57H,5,9-12,16H2,1-4H3,(H,41,53)(H,54,55)/t27-,28-,29+,33+,38-,39+/m1/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
UniChem
PubMed
n/an/a 1.20E+4n/an/an/an/an/an/a



Birla Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase strand transfer activity


Bioorg Med Chem Lett 17: 2372-5 (2007)

More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50477468
PNG
(CHEMBL241495)
Show SMILES CN(C)[C@H]1[C@@H]2C[C@H]3C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]2(O)C(=O)C(C(=O)NCN2CCN(CC2)c2cc3n(cc(C(O)=O)c(=O)c3cc2F)C2CC2)=C1O
Show InChI InChI=1S/C40H42FN5O11/c1-39(56)21-5-4-6-27(47)28(21)33(49)29-22(39)14-23-31(43(2)3)34(50)30(36(52)40(23,57)35(29)51)37(53)42-17-44-9-11-45(12-10-44)26-15-25-19(13-24(26)41)32(48)20(38(54)55)16-46(25)18-7-8-18/h4-6,13,15-16,18,22-23,31,47,50-51,56-57H,7-12,14,17H2,1-3H3,(H,42,53)(H,54,55)/t22-,23-,31-,39+,40-/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
UniChem
PubMed
n/an/a 1.20E+4n/an/an/an/an/an/a



Birla Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase strand transfer activity


Bioorg Med Chem Lett 17: 2372-5 (2007)

More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50477469
PNG
(CHEMBL396907)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCN(CNC(=O)C2=C(O)[C@H]([C@@H]3C[C@H]4C(C(=O)c5c(O)cccc5[C@@]4(C)O)=C(O)[C@]3(O)C2=O)N(C)C)CC1
Show InChI InChI=1S/C39H42FN5O11/c1-5-44-16-19(37(53)54)31(47)18-13-23(40)25(15-24(18)44)45-11-9-43(10-12-45)17-41-36(52)29-33(49)30(42(3)4)22-14-21-28(34(50)39(22,56)35(29)51)32(48)27-20(38(21,2)55)7-6-8-26(27)46/h6-8,13,15-16,21-22,30,46,49-50,55-56H,5,9-12,14,17H2,1-4H3,(H,41,52)(H,53,54)/t21-,22-,30-,38+,39-/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
UniChem
PubMed
n/an/a 1.30E+4n/an/an/an/an/an/a



Birla Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase strand transfer activity


Bioorg Med Chem Lett 17: 2372-5 (2007)

More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50477466
PNG
(CHEMBL392565)
Show SMILES COc1c(N2CCN(CNC(=O)C3=C(O)[C@H]([C@@H]4[C@@H](O)[C@H]5C(C(=O)c6c(O)cccc6[C@@]5(C)O)=C(O)[C@]4(O)C3=O)N(C)C)C(C)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C42H46FN5O13/c1-17-14-46(30-22(43)13-19-29(36(30)61-5)48(18-9-10-18)15-20(32(19)50)40(57)58)11-12-47(17)16-44-39(56)26-34(52)31(45(3)4)28-35(53)27-25(37(54)42(28,60)38(26)55)33(51)24-21(41(27,2)59)7-6-8-23(24)49/h6-8,13,15,17-18,27-28,31,35,49,52-54,59-60H,9-12,14,16H2,1-5H3,(H,44,56)(H,57,58)/t17?,27-,28-,31+,35+,41-,42+/m1/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
UniChem
PubMed
n/an/a 1.35E+4n/an/an/an/an/an/a



Birla Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase strand transfer activity


Bioorg Med Chem Lett 17: 2372-5 (2007)

More data for this
Ligand-Target Pair
DNA gyrase subunit A


(Mycobacterium smegmatis)
BDBM50478009
PNG
(CHEMBL226901)
Show SMILES CC1COc2c(N3CCN(CC3)C(c3ccccc3)c3ccc(Cl)cc3)c(F)c([N+]([O-])=O)c3c2n1cc(C(O)=O)c3=O
Show InChI InChI=1S/C30H26ClFN4O6/c1-17-16-42-29-26-22(28(37)21(30(38)39)15-35(17)26)25(36(40)41)23(32)27(29)34-13-11-33(12-14-34)24(18-5-3-2-4-6-18)19-7-9-20(31)10-8-19/h2-10,15,17,24H,11-14,16H2,1H3,(H,38,39)
UniProtKB/SwissProt

GoogleScholar
UniChem
PubMed
n/an/a 1.68E+4n/an/an/an/an/an/a



Birla Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase


Bioorg Med Chem Lett 18: 1229-36 (2008)

More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50477462
PNG
(CHEMBL239176)
Show SMILES CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]2(O)C(=O)C(C(=O)NCN2CCN(CC2)c2cc3n(cc(C(O)=O)c(=O)c3cc2F)C2CC2)=C1O
Show InChI InChI=1S/C40H42FN5O12/c1-39(57)20-5-4-6-24(47)25(20)32(49)26-28(39)34(51)29-30(43(2)3)33(50)27(36(53)40(29,58)35(26)52)37(54)42-16-44-9-11-45(12-10-44)23-14-22-18(13-21(23)41)31(48)19(38(55)56)15-46(22)17-7-8-17/h4-6,13-15,17,28-30,34,47,50-52,57-58H,7-12,16H2,1-3H3,(H,42,54)(H,55,56)/t28-,29-,30+,34+,39-,40+/m1/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
UniChem
PubMed
n/an/a 1.70E+4n/an/an/an/an/an/a



Birla Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase strand transfer activity


Bioorg Med Chem Lett 17: 2372-5 (2007)

More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50477465
PNG
(CHEMBL239177)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cc(F)c(N3CCN(CNC(=O)C4=C(O)[C@H]([C@@H]5C[C@@H]6Cc7c(ccc(O)c7C(=O)C6=C(O)[C@]5(O)C4=O)N(C)C)N(C)C)C(C)C3)c(F)c12
Show InChI InChI=1S/C41H46F2N6O10/c1-7-47-16-22(40(57)58)34(51)21-14-24(42)33(30(43)31(21)47)48-10-11-49(18(2)15-48)17-44-39(56)29-36(53)32(46(5)6)23-13-19-12-20-25(45(3)4)8-9-26(50)28(20)35(52)27(19)37(54)41(23,59)38(29)55/h8-9,14,16,18-19,23,32,50,53-54,59H,7,10-13,15,17H2,1-6H3,(H,44,56)(H,57,58)/t18?,19-,23-,32-,41-/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
UniChem
PubMed
n/an/a 1.80E+4n/an/an/an/an/an/a



Birla Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase strand transfer activity


Bioorg Med Chem Lett 17: 2372-5 (2007)

More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50477465
PNG
(CHEMBL239177)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cc(F)c(N3CCN(CNC(=O)C4=C(O)[C@H]([C@@H]5C[C@@H]6Cc7c(ccc(O)c7C(=O)C6=C(O)[C@]5(O)C4=O)N(C)C)N(C)C)C(C)C3)c(F)c12
Show InChI InChI=1S/C41H46F2N6O10/c1-7-47-16-22(40(57)58)34(51)21-14-24(42)33(30(43)31(21)47)48-10-11-49(18(2)15-48)17-44-39(56)29-36(53)32(46(5)6)23-13-19-12-20-25(45(3)4)8-9-26(50)28(20)35(52)27(19)37(54)41(23,59)38(29)55/h8-9,14,16,18-19,23,32,50,53-54,59H,7,10-13,15,17H2,1-6H3,(H,44,56)(H,57,58)/t18?,19-,23-,32-,41-/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
UniChem
PubMed
n/an/a 2.00E+4n/an/an/an/an/an/a



Birla Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase 3'-processing activity


Bioorg Med Chem Lett 17: 2372-5 (2007)

More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50477468
PNG
(CHEMBL241495)
Show SMILES CN(C)[C@H]1[C@@H]2C[C@H]3C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]2(O)C(=O)C(C(=O)NCN2CCN(CC2)c2cc3n(cc(C(O)=O)c(=O)c3cc2F)C2CC2)=C1O
Show InChI InChI=1S/C40H42FN5O11/c1-39(56)21-5-4-6-27(47)28(21)33(49)29-22(39)14-23-31(43(2)3)34(50)30(36(52)40(23,57)35(29)51)37(53)42-17-44-9-11-45(12-10-44)26-15-25-19(13-24(26)41)32(48)20(38(54)55)16-46(25)18-7-8-18/h4-6,13,15-16,18,22-23,31,47,50-51,56-57H,7-12,14,17H2,1-3H3,(H,42,53)(H,54,55)/t22-,23-,31-,39+,40-/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
UniChem
PubMed
n/an/a 2.00E+4n/an/an/an/an/an/a



Birla Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase 3'-processing activity


Bioorg Med Chem Lett 17: 2372-5 (2007)

More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50477469
PNG
(CHEMBL396907)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCN(CNC(=O)C2=C(O)[C@H]([C@@H]3C[C@H]4C(C(=O)c5c(O)cccc5[C@@]4(C)O)=C(O)[C@]3(O)C2=O)N(C)C)CC1
Show InChI InChI=1S/C39H42FN5O11/c1-5-44-16-19(37(53)54)31(47)18-13-23(40)25(15-24(18)44)45-11-9-43(10-12-45)17-41-36(52)29-33(49)30(42(3)4)22-14-21-28(34(50)39(22,56)35(29)51)32(48)27-20(38(21,2)55)7-6-8-26(27)46/h6-8,13,15-16,21-22,30,46,49-50,55-56H,5,9-12,14,17H2,1-4H3,(H,41,52)(H,53,54)/t21-,22-,30-,38+,39-/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
UniChem
PubMed
n/an/a 2.00E+4n/an/an/an/an/an/a



Birla Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase 3'-processing activity


Bioorg Med Chem Lett 17: 2372-5 (2007)

More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50477464
PNG
(CHEMBL396688)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCN(CNC(=O)C2=C(O)[C@H]([C@@H]3[C@@H](O)[C@H]4C(C(=O)c5c(O)cccc5[C@@]4(C)O)=C(O)[C@]3(O)C2=O)N(C)C)CC1
Show InChI InChI=1S/C39H42FN5O12/c1-5-44-15-18(37(54)55)30(47)17-13-20(40)22(14-21(17)44)45-11-9-43(10-12-45)16-41-36(53)26-32(49)29(42(3)4)28-33(50)27-25(34(51)39(28,57)35(26)52)31(48)24-19(38(27,2)56)7-6-8-23(24)46/h6-8,13-15,27-29,33,46,49-51,56-57H,5,9-12,16H2,1-4H3,(H,41,53)(H,54,55)/t27-,28-,29+,33+,38-,39+/m1/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
UniChem
PubMed
n/an/a 2.10E+4n/an/an/an/an/an/a



Birla Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase 3'-processing activity


Bioorg Med Chem Lett 17: 2372-5 (2007)

More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50477466
PNG
(CHEMBL392565)
Show SMILES COc1c(N2CCN(CNC(=O)C3=C(O)[C@H]([C@@H]4[C@@H](O)[C@H]5C(C(=O)c6c(O)cccc6[C@@]5(C)O)=C(O)[C@]4(O)C3=O)N(C)C)C(C)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C42H46FN5O13/c1-17-14-46(30-22(43)13-19-29(36(30)61-5)48(18-9-10-18)15-20(32(19)50)40(57)58)11-12-47(17)16-44-39(56)26-34(52)31(45(3)4)28-35(53)27-25(37(54)42(28,60)38(26)55)33(51)24-21(41(27,2)59)7-6-8-23(24)49/h6-8,13,15,17-18,27-28,31,35,49,52-54,59-60H,9-12,14,16H2,1-5H3,(H,44,56)(H,57,58)/t17?,27-,28-,31+,35+,41-,42+/m1/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
UniChem
PubMed
n/an/a 2.80E+4n/an/an/an/an/an/a



Birla Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase 3'-processing activity


Bioorg Med Chem Lett 17: 2372-5 (2007)

More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50477463
PNG
(CHEBI:63334 | ROLITETRACYCLINE | Rolitetracycline ...)
Show SMILES CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(C(=O)NCN2CCCC2)=C1O)C(=O)c1c(O)cccc1[C@@]3(C)O
Show InChI InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,31,33-34,37-38H,4-5,9-12H2,1-3H3,(H,28,36)/t14-,15-,20-,26+,27-/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
KEGG
UniChem
PubMed
n/an/a 2.80E+4n/an/an/an/an/an/a



Birla Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase 3'-processing activity


Bioorg Med Chem Lett 17: 2372-5 (2007)

More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50477463
PNG
(CHEBI:63334 | ROLITETRACYCLINE | Rolitetracycline ...)
Show SMILES CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(C(=O)NCN2CCCC2)=C1O)C(=O)c1c(O)cccc1[C@@]3(C)O
Show InChI InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,31,33-34,37-38H,4-5,9-12H2,1-3H3,(H,28,36)/t14-,15-,20-,26+,27-/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
KEGG
UniChem
PubMed
n/an/a 3.40E+4n/an/an/an/an/an/a



Birla Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase strand transfer activity


Bioorg Med Chem Lett 17: 2372-5 (2007)

More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50477462
PNG
(CHEMBL239176)
Show SMILES CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]2(O)C(=O)C(C(=O)NCN2CCN(CC2)c2cc3n(cc(C(O)=O)c(=O)c3cc2F)C2CC2)=C1O
Show InChI InChI=1S/C40H42FN5O12/c1-39(57)20-5-4-6-24(47)25(20)32(49)26-28(39)34(51)29-30(43(2)3)33(50)27(36(53)40(29,58)35(26)52)37(54)42-16-44-9-11-45(12-10-44)23-14-22-18(13-21(23)41)31(48)19(38(55)56)15-46(22)17-7-8-17/h4-6,13-15,17,28-30,34,47,50-52,57-58H,7-12,16H2,1-3H3,(H,42,54)(H,55,56)/t28-,29-,30+,34+,39-,40+/m1/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
UniChem
PubMed
n/an/a 3.80E+4n/an/an/an/an/an/a



Birla Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase 3'-processing activity


Bioorg Med Chem Lett 17: 2372-5 (2007)

More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50477467
PNG
(CHEMBL396686)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cc(F)c(N3CCN(CNC(=O)C4=C(O)[C@H]([C@@H]5C[C@H]6C(C(=O)c7c(O)cccc7[C@@]6(C)O)=C(O)[C@]5(O)C4=O)N(C)C)C(C)C3)c(F)c12
Show InChI InChI=1S/C40H43F2N5O11/c1-6-45-15-19(38(55)56)32(49)18-12-23(41)31(28(42)29(18)45)46-10-11-47(17(2)14-46)16-43-37(54)27-34(51)30(44(4)5)22-13-21-26(35(52)40(22,58)36(27)53)33(50)25-20(39(21,3)57)8-7-9-24(25)48/h7-9,12,15,17,21-22,30,48,51-52,57-58H,6,10-11,13-14,16H2,1-5H3,(H,43,54)(H,55,56)/t17?,21-,22-,30-,39+,40-/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
UniChem
PubMed
n/an/a 4.40E+4n/an/an/an/an/an/a



Birla Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase strand transfer activity


Bioorg Med Chem Lett 17: 2372-5 (2007)

More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50478225
PNG
(CHEMBL261746)
Show SMILES COc1ccc(CC2N(CCC3=C2CCCC3)c2c(F)c([N+]([O-])=O)c3c(c2OC)n(cc(C(O)=O)c3=O)C2CC2)cc1
Show InChI InChI=1S/C31H32FN3O7/c1-41-20-11-7-17(8-12-20)15-23-21-6-4-3-5-18(21)13-14-33(23)28-25(32)26(35(39)40)24-27(30(28)42-2)34(19-9-10-19)16-22(29(24)36)31(37)38/h7-8,11-12,16,19,23H,3-6,9-10,13-15H2,1-2H3,(H,37,38)
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n/an/a 5.19E+4n/an/an/an/an/an/a



Birla Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis MC2 DNA gyrase GyrB ATPase supercoiling activity


Bioorg Med Chem 16: 2558-69 (2008)

More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50478222
PNG
(CHEMBL260071)
Show SMILES COc1c(N2CCN(CC2)C(=O)C2COc3ccccc3O2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C27H26FN3O7/c1-36-25-22-16(24(32)17(27(34)35)13-31(22)15-6-7-15)12-18(28)23(25)29-8-10-30(11-9-29)26(33)21-14-37-19-4-2-3-5-20(19)38-21/h2-5,12-13,15,21H,6-11,14H2,1H3,(H,34,35)
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n/an/a 5.73E+4n/an/an/an/an/an/a



Birla Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis MC2 DNA gyrase GyrB ATPase supercoiling activity


Bioorg Med Chem 16: 2558-69 (2008)

More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50477467
PNG
(CHEMBL396686)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cc(F)c(N3CCN(CNC(=O)C4=C(O)[C@H]([C@@H]5C[C@H]6C(C(=O)c7c(O)cccc7[C@@]6(C)O)=C(O)[C@]5(O)C4=O)N(C)C)C(C)C3)c(F)c12
Show InChI InChI=1S/C40H43F2N5O11/c1-6-45-15-19(38(55)56)32(49)18-12-23(41)31(28(42)29(18)45)46-10-11-47(17(2)14-46)16-43-37(54)27-34(51)30(44(4)5)22-13-21-26(35(52)40(22,58)36(27)53)33(50)25-20(39(21,3)57)8-7-9-24(25)48/h7-9,12,15,17,21-22,30,48,51-52,57-58H,6,10-11,13-14,16H2,1-5H3,(H,43,54)(H,55,56)/t17?,21-,22-,30-,39+,40-/m0/s1
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n/an/a 6.50E+4n/an/an/an/an/an/a



Birla Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase 3'-processing activity


Bioorg Med Chem Lett 17: 2372-5 (2007)

More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50478223
PNG
(CHEMBL261751)
Show SMILES COc1ccc(CC2N(CCC3=C2CCCC3)c2c(F)cc3c(c2OC)n(cc(C(O)=O)c3=O)C2CC2)cc1
Show InChI InChI=1S/C31H33FN2O5/c1-38-21-11-7-18(8-12-21)15-26-22-6-4-3-5-19(22)13-14-33(26)28-25(32)16-23-27(30(28)39-2)34(20-9-10-20)17-24(29(23)35)31(36)37/h7-8,11-12,16-17,20,26H,3-6,9-10,13-15H2,1-2H3,(H,36,37)
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n/an/a 7.51E+4n/an/an/an/an/an/a



Birla Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis MC2 DNA gyrase GyrB ATPase supercoiling activity


Bioorg Med Chem 16: 2558-69 (2008)

More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50478220
PNG
(CHEMBL407106)
Show SMILES COc1c(N2CCN(CC2)C(=O)C2COc3ccccc3O2)c(F)c([N+]([O-])=O)c2c1n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C27H25FN4O9/c1-39-25-22-19(24(33)15(27(35)36)12-31(22)14-6-7-14)21(32(37)38)20(28)23(25)29-8-10-30(11-9-29)26(34)18-13-40-16-4-2-3-5-17(16)41-18/h2-5,12,14,18H,6-11,13H2,1H3,(H,35,36)
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n/an/a>8.79E+4n/an/an/an/an/an/a



Birla Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis MC2 DNA gyrase GyrB ATPase supercoiling activity


Bioorg Med Chem 16: 2558-69 (2008)

More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50478217
PNG
(CHEMBL259197)
Show SMILES COc1c(N2CCc3ccccc3C2C(=O)NC(C)(C)C)c(F)c([N+]([O-])=O)c2c1n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C28H29FN4O7/c1-28(2,3)30-26(35)20-16-8-6-5-7-14(16)11-12-31(20)23-19(29)21(33(38)39)18-22(25(23)40-4)32(15-9-10-15)13-17(24(18)34)27(36)37/h5-8,13,15,20H,9-12H2,1-4H3,(H,30,35)(H,36,37)
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n/an/a>9.04E+4n/an/an/an/an/an/a



Birla Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis MC2 DNA gyrase GyrB ATPase supercoiling activity


Bioorg Med Chem 16: 2558-69 (2008)

More data for this
Ligand-Target Pair
DNA gyrase subunit A


(Mycobacterium smegmatis)
BDBM50478008
PNG
(CHEMBL272301)
Show SMILES CC1COc2c(N3CCc4ccccc4C3C(=O)NC(C)(C)C)c(F)c([N+]([O-])=O)c3c2n1cc(C(O)=O)c3=O
Show InChI InChI=1S/C27H27FN4O7/c1-13-12-39-24-21-17(23(33)16(26(35)36)11-31(13)21)20(32(37)38)18(28)22(24)30-10-9-14-7-5-6-8-15(14)19(30)25(34)29-27(2,3)4/h5-8,11,13,19H,9-10,12H2,1-4H3,(H,29,34)(H,35,36)
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n/an/a 9.28E+4n/an/an/an/an/an/a



Birla Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase


Bioorg Med Chem Lett 18: 1229-36 (2008)

More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50478226
PNG
(CHEMBL258998)
Show SMILES COc1c(N2CCN(Cc3ccc4OCOc4c3)CC2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C26H26FN3O6/c1-34-25-22-17(24(31)18(26(32)33)13-30(22)16-3-4-16)11-19(27)23(25)29-8-6-28(7-9-29)12-15-2-5-20-21(10-15)36-14-35-20/h2,5,10-11,13,16H,3-4,6-9,12,14H2,1H3,(H,32,33)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Birla Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis MC2 DNA gyrase GyrB ATPase supercoiling activity


Bioorg Med Chem 16: 2558-69 (2008)

More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50478221
PNG
(CHEMBL258788)
Show SMILES CCN(CC)C(=O)C1CCCN(C1)c1c(F)cc2c(c1OC)n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C24H30FN3O5/c1-4-26(5-2)23(30)14-7-6-10-27(12-14)20-18(25)11-16-19(22(20)33-3)28(15-8-9-15)13-17(21(16)29)24(31)32/h11,13-15H,4-10,12H2,1-3H3,(H,31,32)
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n/an/a>1.08E+5n/an/an/an/an/an/a



Birla Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis MC2 DNA gyrase GyrB ATPase supercoiling activity


Bioorg Med Chem 16: 2558-69 (2008)

More data for this
Ligand-Target Pair
DNA gyrase subunit A


(Mycobacterium smegmatis)
BDBM50478004
PNG
(CHEMBL405342)
Show SMILES CC1COc2c(N3CCSCC3)c(F)cc3c2n1cc(C(O)=O)c3=O
Show InChI InChI=1S/C17H17FN2O4S/c1-9-8-24-16-13-10(15(21)11(17(22)23)7-20(9)13)6-12(18)14(16)19-2-4-25-5-3-19/h6-7,9H,2-5,8H2,1H3,(H,22,23)
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n/an/a 1.09E+5n/an/an/an/an/an/a



Birla Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase


Bioorg Med Chem Lett 18: 1229-36 (2008)

More data for this
Ligand-Target Pair
DNA gyrase subunit A


(Mycobacterium smegmatis)
BDBM50478010
PNG
(CHEMBL255323)
Show SMILES CC1COc2c(N3CCN(CC3)C(=O)c3ccco3)c(F)cc3c2n1cc(C(O)=O)c3=O
Show InChI InChI=1S/C22H20FN3O6/c1-12-11-32-20-17-13(19(27)14(22(29)30)10-26(12)17)9-15(23)18(20)24-4-6-25(7-5-24)21(28)16-3-2-8-31-16/h2-3,8-10,12H,4-7,11H2,1H3,(H,29,30)
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n/an/a>1.13E+5n/an/an/an/an/an/a



Birla Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase


Bioorg Med Chem Lett 18: 1229-36 (2008)

More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50478219
PNG
(CHEMBL410627)
Show SMILES COc1c(N2CC(C)OC(C)C2)c(F)c([N+]([O-])=O)c2c1n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C20H22FN3O7/c1-9-6-22(7-10(2)31-9)17-14(21)15(24(28)29)13-16(19(17)30-3)23(11-4-5-11)8-12(18(13)25)20(26)27/h8-11H,4-7H2,1-3H3,(H,26,27)
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n/an/a 1.14E+5n/an/an/an/an/an/a



Birla Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis MC2 DNA gyrase GyrB ATPase supercoiling activity


Bioorg Med Chem 16: 2558-69 (2008)

More data for this
Ligand-Target Pair
DNA gyrase subunit A


(Mycobacterium smegmatis)
BDBM50478003
PNG
(CHEMBL271950)
Show SMILES CC1CN(CC(C)O1)c1c(F)c([N+]([O-])=O)c2c3c1OCC(C)n3cc(C(O)=O)c2=O
Show InChI InChI=1S/C19H20FN3O7/c1-8-7-29-18-15-12(17(24)11(19(25)26)6-22(8)15)14(23(27)28)13(20)16(18)21-4-9(2)30-10(3)5-21/h6,8-10H,4-5,7H2,1-3H3,(H,25,26)
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n/an/a>1.18E+5n/an/an/an/an/an/a



Birla Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase


Bioorg Med Chem Lett 18: 1229-36 (2008)

More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50478224
PNG
(CHEMBL412093)
Show SMILES COc1c(N2CCSCC2)c(F)c([N+]([O-])=O)c2c1n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C18H18FN3O6S/c1-28-17-14-11(16(23)10(18(24)25)8-21(14)9-2-3-9)13(22(26)27)12(19)15(17)20-4-6-29-7-5-20/h8-9H,2-7H2,1H3,(H,24,25)
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n/an/a>1.18E+5n/an/an/an/an/an/a



Birla Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis MC2 DNA gyrase GyrB ATPase supercoiling activity


Bioorg Med Chem 16: 2558-69 (2008)

More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50478218
PNG
(CHEMBL259822)
Show SMILES COc1c(N2CCC3(CC2)OCCO3)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C21H23FN2O6/c1-28-19-16-13(18(25)14(20(26)27)11-24(16)12-2-3-12)10-15(22)17(19)23-6-4-21(5-7-23)29-8-9-30-21/h10-12H,2-9H2,1H3,(H,26,27)
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n/an/a>1.19E+5n/an/an/an/an/an/a



Birla Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis MC2 DNA gyrase GyrB ATPase supercoiling activity


Bioorg Med Chem 16: 2558-69 (2008)

More data for this
Ligand-Target Pair
DNA gyrase subunit A


(Mycobacterium smegmatis)
BDBM50478007
PNG
(CHEMBL401623)
Show SMILES CC1COc2c(N3CCSCC3)c(F)c([N+]([O-])=O)c3c2n1cc(C(O)=O)c3=O
Show InChI InChI=1S/C17H16FN3O6S/c1-8-7-27-16-13-10(15(22)9(17(23)24)6-20(8)13)12(21(25)26)11(18)14(16)19-2-4-28-5-3-19/h6,8H,2-5,7H2,1H3,(H,23,24)
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n/an/a 1.22E+5n/an/an/an/an/an/a



Birla Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase


Bioorg Med Chem Lett 18: 1229-36 (2008)

More data for this
Ligand-Target Pair
DNA gyrase subunit A


(Mycobacterium smegmatis)
BDBM50478005
PNG
(CHEMBL270238)
Show SMILES CC1COc2c(N3CCC4(CC3)OCCO4)c(F)cc3c2n1cc(C(O)=O)c3=O
Show InChI InChI=1S/C20H21FN2O6/c1-11-10-27-18-15-12(17(24)13(19(25)26)9-23(11)15)8-14(21)16(18)22-4-2-20(3-5-22)28-6-7-29-20/h8-9,11H,2-7,10H2,1H3,(H,25,26)
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n/an/a 1.23E+5n/an/an/an/an/an/a



Birla Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase


Bioorg Med Chem Lett 18: 1229-36 (2008)

More data for this
Ligand-Target Pair
DNA gyrase subunit A


(Mycobacterium smegmatis)
BDBM50478006
PNG
(CHEMBL271951)
Show SMILES CC1CN(CC(C)O1)c1c(F)cc2c3c1OCC(C)n3cc(C(O)=O)c2=O
Show InChI InChI=1S/C19H21FN2O5/c1-9-8-26-18-15-12(17(23)13(19(24)25)7-22(9)15)4-14(20)16(18)21-5-10(2)27-11(3)6-21/h4,7,9-11H,5-6,8H2,1-3H3,(H,24,25)
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n/an/a>1.32E+5n/an/an/an/an/an/a



Birla Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase


Bioorg Med Chem Lett 18: 1229-36 (2008)

More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50237605
PNG
(Achromycin | Achromycin V | CHEBI:27902 | Cyclopar...)
Show SMILES CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O)C(=O)c1c(O)cccc1[C@@]3(C)O
Show InChI InChI=1/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/s2
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n/an/a 1.88E+5n/an/an/an/an/an/a



Birla Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase strand transfer activity


Bioorg Med Chem Lett 17: 2372-5 (2007)

More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50237605
PNG
(Achromycin | Achromycin V | CHEBI:27902 | Cyclopar...)
Show SMILES CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O)C(=O)c1c(O)cccc1[C@@]3(C)O
Show InChI InChI=1/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/s2
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n/an/a 2.04E+5n/an/an/an/an/an/a



Birla Institute of Technology and Science

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant integrase 3'-processing activity


Bioorg Med Chem Lett 17: 2372-5 (2007)

More data for this
Ligand-Target Pair