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Compile Data Set for Download or QSAR

Found 1373 hits with Last Name = 'app' and Initial = 'h'   
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
adrenergic Alpha2


(RAT)
BDBM85783
PNG
(Brimonidine GTP | CAS_59803-98-4)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)Nc2ccc(cc2)N=[N+]=[N-])[C@@H](O)[C@H]1O
Show InChI InChI=1S/C16H20N9O13P3/c17-16-20-13-10(14(28)21-16)19-6-25(13)15-12(27)11(26)9(36-15)5-35-40(31,32)38-41(33,34)37-39(29,30)23-8-3-1-7(2-4-8)22-24-18/h1-4,6,9,11-12,15,26-27H,5H2,(H,31,32)(H,33,34)(H2,23,29,30)(H3,17,20,21,28)/t9-,11-,12-,15-/m1/s1
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1.60n/an/an/an/an/an/an/an/a



University of Nebraska

Curated by PDSP Ki Database




J Neurosci Methods 105: 159-66 (2001)


BindingDB Entry DOI: 10.7270/Q2NS0SFS
More data for this
Ligand-Target Pair
adrenergic Alpha2


(RAT)
BDBM2
PNG
(({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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3.10n/an/an/an/an/an/an/an/a



University of Nebraska

Curated by PDSP Ki Database




J Neurosci Methods 105: 159-66 (2001)


BindingDB Entry DOI: 10.7270/Q2NS0SFS
More data for this
Ligand-Target Pair
adrenergic Alpha2


(RAT)
BDBM85784
PNG
(Brimonidine GppNHp | CAS_59803-98-4)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)NP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1
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6.20n/an/an/an/an/an/an/an/a



University of Nebraska

Curated by PDSP Ki Database




J Neurosci Methods 105: 159-66 (2001)


BindingDB Entry DOI: 10.7270/Q2NS0SFS
More data for this
Ligand-Target Pair
adrenergic Alpha2


(RAT)
BDBM35234
PNG
(DL-[7-3H]norepinephrine | NOREPINEPHRINE | Noradre...)
Show SMILES NCC(O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2
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45n/an/an/an/an/an/an/an/a



University of Nebraska

Curated by PDSP Ki Database




J Neurosci Methods 105: 159-66 (2001)


BindingDB Entry DOI: 10.7270/Q2NS0SFS
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50329257
PNG
(2-Hexadecynoic acid | CHEMBL1269411)
Show SMILES CCCCCCCCCCCCCCC#CC(O)=O
Show InChI InChI=1S/C17H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-14H2,1H3,(H,18,19)
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2.10E+3n/an/an/an/an/an/an/an/a



University of London

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis inhA


Bioorg Med Chem 18: 7475-85 (2010)


Article DOI: 10.1016/j.bmc.2010.08.055
BindingDB Entry DOI: 10.7270/Q25Q4WB5
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (PfENR)


(Plasmodium falciparum)
BDBM50329257
PNG
(2-Hexadecynoic acid | CHEMBL1269411)
Show SMILES CCCCCCCCCCCCCCC#CC(O)=O
Show InChI InChI=1S/C17H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-14H2,1H3,(H,18,19)
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2.58E+3n/an/an/an/an/an/an/an/a



University of London

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Plasmodium falciparum FabI using NADH as cofactor by Michaelis-Menten steady state analysis


Bioorg Med Chem 18: 7475-85 (2010)


Article DOI: 10.1016/j.bmc.2010.08.055
BindingDB Entry DOI: 10.7270/Q25Q4WB5
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (PfENR)


(Plasmodium falciparum)
BDBM50329257
PNG
(2-Hexadecynoic acid | CHEMBL1269411)
Show SMILES CCCCCCCCCCCCCCC#CC(O)=O
Show InChI InChI=1S/C17H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-14H2,1H3,(H,18,19)
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2.90E+3n/an/an/an/an/an/an/an/a



University of London

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Plasmodium falciparum FabI using crotonyl-CoA as substrate by Michaelis-Menten steady state analysis


Bioorg Med Chem 18: 7475-85 (2010)


Article DOI: 10.1016/j.bmc.2010.08.055
BindingDB Entry DOI: 10.7270/Q25Q4WB5
More data for this
Ligand-Target Pair
Fatty acid synthase


(Plasmodium falciparum)
BDBM50329257
PNG
(2-Hexadecynoic acid | CHEMBL1269411)
Show SMILES CCCCCCCCCCCCCCC#CC(O)=O
Show InChI InChI=1S/C17H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-14H2,1H3,(H,18,19)
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4.80E+3n/an/an/an/an/an/an/an/a



University of London

Curated by ChEMBL


Assay Description
Competitive inhibition of Plasmodium falciparum FabZ using crotonyl-CoA as substrate by Michaelis-Menten steady state analysis


Bioorg Med Chem 18: 7475-85 (2010)


Article DOI: 10.1016/j.bmc.2010.08.055
BindingDB Entry DOI: 10.7270/Q25Q4WB5
More data for this
Ligand-Target Pair
3-oxoacyl-acyl-carrier protein reductase


(Plasmodium falciparum)
BDBM50329257
PNG
(2-Hexadecynoic acid | CHEMBL1269411)
Show SMILES CCCCCCCCCCCCCCC#CC(O)=O
Show InChI InChI=1S/C17H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-14H2,1H3,(H,18,19)
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6.00E+3n/an/an/an/an/an/an/an/a



University of London

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Plasmodium falciparum FabG using NADH as cofactor by Michaelis-Menten steady state analysis


Bioorg Med Chem 18: 7475-85 (2010)


Article DOI: 10.1016/j.bmc.2010.08.055
BindingDB Entry DOI: 10.7270/Q25Q4WB5
More data for this
Ligand-Target Pair
3-oxoacyl-acyl-carrier protein reductase


(Plasmodium falciparum)
BDBM50329257
PNG
(2-Hexadecynoic acid | CHEMBL1269411)
Show SMILES CCCCCCCCCCCCCCC#CC(O)=O
Show InChI InChI=1S/C17H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-14H2,1H3,(H,18,19)
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1.43E+4n/an/an/an/an/an/an/an/a



University of London

Curated by ChEMBL


Assay Description
Competitive inhibition of Plasmodium falciparum FabG using acetoacetyl-CoA as substrate by Michaelis-Menten steady state analysis


Bioorg Med Chem 18: 7475-85 (2010)


Article DOI: 10.1016/j.bmc.2010.08.055
BindingDB Entry DOI: 10.7270/Q25Q4WB5
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50010376
PNG
(CHEMBL3263618)
Show SMILES CCNC(=O)Nc1nc2cc(-c3ccn(CCOC)c(=O)c3)c(OCC3CCOC3)nc2s1
Show InChI InChI=1S/C22H27N5O5S/c1-3-23-21(29)26-22-24-17-11-16(15-4-6-27(7-9-30-2)18(28)10-15)19(25-20(17)33-22)32-13-14-5-8-31-12-14/h4,6,10-11,14H,3,5,7-9,12-13H2,1-2H3,(H2,23,24,26,29)
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n/an/a<0.5n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric ana...


Cell Chem Biol 56: 8834-48 (2013)


Article DOI: 10.1021/jm401268f
BindingDB Entry DOI: 10.7270/Q2RV0Q7W
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50010376
PNG
(CHEMBL3263618)
Show SMILES CCNC(=O)Nc1nc2cc(-c3ccn(CCOC)c(=O)c3)c(OCC3CCOC3)nc2s1
Show InChI InChI=1S/C22H27N5O5S/c1-3-23-21(29)26-22-24-17-11-16(15-4-6-27(7-9-30-2)18(28)10-15)19(25-20(17)33-22)32-13-14-5-8-31-12-14/h4,6,10-11,14H,3,5,7-9,12-13H2,1-2H3,(H2,23,24,26,29)
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n/an/a<0.5n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric ana...


Cell Chem Biol 56: 8834-48 (2013)


Article DOI: 10.1021/jm401268f
BindingDB Entry DOI: 10.7270/Q2RV0Q7W
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50262025
PNG
(3-(6-(2,4-difluorophenylamino)-1H-pyrazolo[3,4-b]p...)
Show SMILES COc1ccc(cc1-c1n[nH]c2nc(Nc3ccc(F)cc3F)ccc12)C(=O)NN1CCOCC1
Show InChI InChI=1S/C24H22F2N6O3/c1-34-20-6-2-14(24(33)31-32-8-10-35-11-9-32)12-17(20)22-16-4-7-21(28-23(16)30-29-22)27-19-5-3-15(25)13-18(19)26/h2-7,12-13H,8-11H2,1H3,(H,31,33)(H2,27,28,29,30)
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n/an/a 0.700n/an/an/an/an/an/a



Piramal Life Sciences Limited

Curated by ChEMBL


Assay Description
Inhibition of p38alpha MAPK (unknown origin)


Bioorg Med Chem 16: 7167-76 (2008)


Article DOI: 10.1016/j.bmc.2008.06.042
BindingDB Entry DOI: 10.7270/Q2FJ2GKB
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50214095
PNG
(CHEMBL248713 | CHEMBL511394 | N-((5-(3-(5-fluoro-1...)
Show SMILES CCNCc1cncc(c1)-c1cnc2n[nH]c(-c3nc4ccc(F)cc4[nH]3)c2c1
Show InChI InChI=1S/C21H18FN7/c1-2-23-8-12-5-13(10-24-9-12)14-6-16-19(28-29-20(16)25-11-14)21-26-17-4-3-15(22)7-18(17)27-21/h3-7,9-11,23H,2,8H2,1H3,(H,26,27)(H,25,28,29)
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n/an/a 0.700n/an/an/an/an/an/a



Piramal Life Sciences Limited

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclinB (unknown origin)


Bioorg Med Chem 16: 7167-76 (2008)


Article DOI: 10.1016/j.bmc.2008.06.042
BindingDB Entry DOI: 10.7270/Q2FJ2GKB
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50010373
PNG
(CHEMBL3263615)
Show SMILES CCNC(=O)Nc1nc2cc(-c3ccn(C)c(=O)c3)c(OCC3CCOC3)nc2s1
Show InChI InChI=1S/C20H23N5O4S/c1-3-21-19(27)24-20-22-15-9-14(13-4-6-25(2)16(26)8-13)17(23-18(15)30-20)29-11-12-5-7-28-10-12/h4,6,8-9,12H,3,5,7,10-11H2,1-2H3,(H2,21,22,24,27)
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n/an/a 1n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric ana...


Cell Chem Biol 56: 8834-48 (2013)


Article DOI: 10.1021/jm401268f
BindingDB Entry DOI: 10.7270/Q2RV0Q7W
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50010373
PNG
(CHEMBL3263615)
Show SMILES CCNC(=O)Nc1nc2cc(-c3ccn(C)c(=O)c3)c(OCC3CCOC3)nc2s1
Show InChI InChI=1S/C20H23N5O4S/c1-3-21-19(27)24-20-22-15-9-14(13-4-6-25(2)16(26)8-13)17(23-18(15)30-20)29-11-12-5-7-28-10-12/h4,6,8-9,12H,3,5,7,10-11H2,1-2H3,(H2,21,22,24,27)
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n/an/a 1n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric ana...


Cell Chem Biol 56: 8834-48 (2013)


Article DOI: 10.1021/jm401268f
BindingDB Entry DOI: 10.7270/Q2RV0Q7W
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50010340
PNG
(CHEMBL3263621)
Show SMILES CCNC(=O)Nc1nc2cc(c(OCC3CCOC3)nc2s1)-c1ccn(CCN2CCOCC2)c(=O)c1
Show InChI InChI=1S/C25H32N6O5S/c1-2-26-24(33)29-25-27-20-14-19(22(28-23(20)37-25)36-16-17-4-10-35-15-17)18-3-5-31(21(32)13-18)7-6-30-8-11-34-12-9-30/h3,5,13-14,17H,2,4,6-12,15-16H2,1H3,(H2,26,27,29,33)
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n/an/a 2.20n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric ana...


Cell Chem Biol 56: 8834-48 (2013)


Article DOI: 10.1021/jm401268f
BindingDB Entry DOI: 10.7270/Q2RV0Q7W
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50010340
PNG
(CHEMBL3263621)
Show SMILES CCNC(=O)Nc1nc2cc(c(OCC3CCOC3)nc2s1)-c1ccn(CCN2CCOCC2)c(=O)c1
Show InChI InChI=1S/C25H32N6O5S/c1-2-26-24(33)29-25-27-20-14-19(22(28-23(20)37-25)36-16-17-4-10-35-15-17)18-3-5-31(21(32)13-18)7-6-30-8-11-34-12-9-30/h3,5,13-14,17H,2,4,6-12,15-16H2,1H3,(H2,26,27,29,33)
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n/an/a 2.20n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric ana...


Cell Chem Biol 56: 8834-48 (2013)


Article DOI: 10.1021/jm401268f
BindingDB Entry DOI: 10.7270/Q2RV0Q7W
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50010377
PNG
(CHEMBL3263619)
Show SMILES CCNC(=O)Nc1nc2cc(-c3ccn(CCOC)c(=O)c3)c(O[C@@H]3CCOC3)nc2s1
Show InChI InChI=1S/C21H25N5O5S/c1-3-22-20(28)25-21-23-16-11-15(13-4-6-26(7-9-29-2)17(27)10-13)18(24-19(16)32-21)31-14-5-8-30-12-14/h4,6,10-11,14H,3,5,7-9,12H2,1-2H3,(H2,22,23,25,28)/t14-/m1/s1
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n/an/a 2.5n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric ana...


Cell Chem Biol 56: 8834-48 (2013)


Article DOI: 10.1021/jm401268f
BindingDB Entry DOI: 10.7270/Q2RV0Q7W
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50447299
PNG
(CHEMBL3114208)
Show SMILES CCNC(=O)Nc1nc2cc(-c3cc(C)n(CCOC)c(=O)c3)c(=O)n(C(C)C)c2s1
Show InChI InChI=1S/C21H27N5O4S/c1-6-22-20(29)24-21-23-16-11-15(18(28)26(12(2)3)19(16)31-21)14-9-13(4)25(7-8-30-5)17(27)10-14/h9-12H,6-8H2,1-5H3,(H2,22,23,24,29)
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n/an/a 2.5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins


Bioorg Med Chem Lett 24: 870-9 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.080
BindingDB Entry DOI: 10.7270/Q2K9390V
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50010377
PNG
(CHEMBL3263619)
Show SMILES CCNC(=O)Nc1nc2cc(-c3ccn(CCOC)c(=O)c3)c(O[C@@H]3CCOC3)nc2s1
Show InChI InChI=1S/C21H25N5O5S/c1-3-22-20(28)25-21-23-16-11-15(13-4-6-26(7-9-29-2)17(27)10-13)18(24-19(16)32-21)31-14-5-8-30-12-14/h4,6,10-11,14H,3,5,7-9,12H2,1-2H3,(H2,22,23,25,28)/t14-/m1/s1
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n/an/a 2.5n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric ana...


Cell Chem Biol 56: 8834-48 (2013)


Article DOI: 10.1021/jm401268f
BindingDB Entry DOI: 10.7270/Q2RV0Q7W
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50010339
PNG
(CHEMBL3263620)
Show SMILES CCNC(=O)Nc1nc2cc(-c3ccn(CCN(C)C)c(=O)c3)c(OCC3CCOC3)nc2s1
Show InChI InChI=1S/C23H30N6O4S/c1-4-24-22(31)27-23-25-18-12-17(16-5-7-29(19(30)11-16)9-8-28(2)3)20(26-21(18)34-23)33-14-15-6-10-32-13-15/h5,7,11-12,15H,4,6,8-10,13-14H2,1-3H3,(H2,24,25,27,31)
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n/an/a 3n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric ana...


Cell Chem Biol 56: 8834-48 (2013)


Article DOI: 10.1021/jm401268f
BindingDB Entry DOI: 10.7270/Q2RV0Q7W
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50010339
PNG
(CHEMBL3263620)
Show SMILES CCNC(=O)Nc1nc2cc(-c3ccn(CCN(C)C)c(=O)c3)c(OCC3CCOC3)nc2s1
Show InChI InChI=1S/C23H30N6O4S/c1-4-24-22(31)27-23-25-18-12-17(16-5-7-29(19(30)11-16)9-8-28(2)3)20(26-21(18)34-23)33-14-15-6-10-32-13-15/h5,7,11-12,15H,4,6,8-10,13-14H2,1-3H3,(H2,24,25,27,31)
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n/an/a 3n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric ana...


Cell Chem Biol 56: 8834-48 (2013)


Article DOI: 10.1021/jm401268f
BindingDB Entry DOI: 10.7270/Q2RV0Q7W
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50010338
PNG
(CHEMBL3259858)
Show SMILES CCNC(=O)Nc1nc2cc(c(N[C@H]3CCOC3)nc2s1)-c1ccn(CCOC)c(=O)c1
Show InChI InChI=1S/C21H26N6O4S/c1-3-22-20(29)26-21-24-16-11-15(13-4-6-27(7-9-30-2)17(28)10-13)18(25-19(16)32-21)23-14-5-8-31-12-14/h4,6,10-11,14H,3,5,7-9,12H2,1-2H3,(H,23,25)(H2,22,24,26,29)/t14-/m0/s1
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n/an/a 3.70n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric ana...


Cell Chem Biol 56: 8834-48 (2013)


Article DOI: 10.1021/jm401268f
BindingDB Entry DOI: 10.7270/Q2RV0Q7W
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50010338
PNG
(CHEMBL3259858)
Show SMILES CCNC(=O)Nc1nc2cc(c(N[C@H]3CCOC3)nc2s1)-c1ccn(CCOC)c(=O)c1
Show InChI InChI=1S/C21H26N6O4S/c1-3-22-20(29)26-21-24-16-11-15(13-4-6-27(7-9-30-2)17(28)10-13)18(25-19(16)32-21)23-14-5-8-31-12-14/h4,6,10-11,14H,3,5,7-9,12H2,1-2H3,(H,23,25)(H2,22,24,26,29)/t14-/m0/s1
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n/an/a 3.70n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric ana...


Cell Chem Biol 56: 8834-48 (2013)


Article DOI: 10.1021/jm401268f
BindingDB Entry DOI: 10.7270/Q2RV0Q7W
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50447303
PNG
(CHEMBL3114202)
Show SMILES CCNC(=O)Nc1nc2cc(-c3cncc(c3)C#N)c(=O)n(C(C)C)c2s1
Show InChI InChI=1S/C18H18N6O2S/c1-4-21-17(26)23-18-22-14-6-13(12-5-11(7-19)8-20-9-12)15(25)24(10(2)3)16(14)27-18/h5-6,8-10H,4H2,1-3H3,(H2,21,22,23,26)
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n/an/a 4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins


Bioorg Med Chem Lett 24: 870-9 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.080
BindingDB Entry DOI: 10.7270/Q2K9390V
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50010371
PNG
(CHEMBL3263613)
Show SMILES CCNC(=O)Nc1nc2cc(c(OCC3CCOC3)nc2s1)-c1cncc(OCCN2CCOCC2)c1
Show InChI InChI=1S/C25H32N6O5S/c1-2-27-24(32)30-25-28-21-12-20(22(29-23(21)37-25)36-16-17-3-7-34-15-17)18-11-19(14-26-13-18)35-10-6-31-4-8-33-9-5-31/h11-14,17H,2-10,15-16H2,1H3,(H2,27,28,30,32)
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n/an/a 4n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric ana...


Cell Chem Biol 56: 8834-48 (2013)


Article DOI: 10.1021/jm401268f
BindingDB Entry DOI: 10.7270/Q2RV0Q7W
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50010371
PNG
(CHEMBL3263613)
Show SMILES CCNC(=O)Nc1nc2cc(c(OCC3CCOC3)nc2s1)-c1cncc(OCCN2CCOCC2)c1
Show InChI InChI=1S/C25H32N6O5S/c1-2-27-24(32)30-25-28-21-12-20(22(29-23(21)37-25)36-16-17-3-7-34-15-17)18-11-19(14-26-13-18)35-10-6-31-4-8-33-9-5-31/h11-14,17H,2-10,15-16H2,1H3,(H2,27,28,30,32)
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n/an/a 4n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric ana...


Cell Chem Biol 56: 8834-48 (2013)


Article DOI: 10.1021/jm401268f
BindingDB Entry DOI: 10.7270/Q2RV0Q7W
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50010374
PNG
(CHEMBL3263616)
Show SMILES CCNC(=O)Nc1nc2cc(-c3cc(C)n(C)c(=O)c3)c(OCC3CCOC3)nc2s1
Show InChI InChI=1S/C21H25N5O4S/c1-4-22-20(28)25-21-23-16-9-15(14-7-12(2)26(3)17(27)8-14)18(24-19(16)31-21)30-11-13-5-6-29-10-13/h7-9,13H,4-6,10-11H2,1-3H3,(H2,22,23,25,28)
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n/an/a 4.60n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric ana...


Cell Chem Biol 56: 8834-48 (2013)


Article DOI: 10.1021/jm401268f
BindingDB Entry DOI: 10.7270/Q2RV0Q7W
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50010374
PNG
(CHEMBL3263616)
Show SMILES CCNC(=O)Nc1nc2cc(-c3cc(C)n(C)c(=O)c3)c(OCC3CCOC3)nc2s1
Show InChI InChI=1S/C21H25N5O4S/c1-4-22-20(28)25-21-23-16-9-15(14-7-12(2)26(3)17(27)8-14)18(24-19(16)31-21)30-11-13-5-6-29-10-13/h7-9,13H,4-6,10-11H2,1-3H3,(H2,22,23,25,28)
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n/an/a 4.60n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric ana...


Cell Chem Biol 56: 8834-48 (2013)


Article DOI: 10.1021/jm401268f
BindingDB Entry DOI: 10.7270/Q2RV0Q7W
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50010347
PNG
(CHEMBL3263591)
Show SMILES CCNC(=O)Nc1nc2cc(-c3cccnc3)c(OCC3CCOC3)nc2s1
Show InChI InChI=1S/C19H21N5O3S/c1-2-21-18(25)24-19-22-15-8-14(13-4-3-6-20-9-13)16(23-17(15)28-19)27-11-12-5-7-26-10-12/h3-4,6,8-9,12H,2,5,7,10-11H2,1H3,(H2,21,22,24,25)
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n/an/a 5n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric ana...


Cell Chem Biol 56: 8834-48 (2013)


Article DOI: 10.1021/jm401268f
BindingDB Entry DOI: 10.7270/Q2RV0Q7W
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50010347
PNG
(CHEMBL3263591)
Show SMILES CCNC(=O)Nc1nc2cc(-c3cccnc3)c(OCC3CCOC3)nc2s1
Show InChI InChI=1S/C19H21N5O3S/c1-2-21-18(25)24-19-22-15-8-14(13-4-3-6-20-9-13)16(23-17(15)28-19)27-11-12-5-7-26-10-12/h3-4,6,8-9,12H,2,5,7,10-11H2,1H3,(H2,21,22,24,25)
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n/an/a 5n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric ana...


Cell Chem Biol 56: 8834-48 (2013)


Article DOI: 10.1021/jm401268f
BindingDB Entry DOI: 10.7270/Q2RV0Q7W
More data for this
Ligand-Target Pair
Renal dipeptidase


(Homo sapiens (Human))
BDBM50148534
PNG
(2-[(1-Amino-2-cyclohexyl-ethyl)-hydroxy-phosphinoy...)
Show SMILES OC(=O)C(Cc1ccc(F)cc1)CP(O)(=O)C(=N)CC1CCCCC1
Show InChI InChI=1S/C18H25FNO4P/c19-16-8-6-14(7-9-16)10-15(18(21)22)12-25(23,24)17(20)11-13-4-2-1-3-5-13/h6-9,13,15,20H,1-5,10-12H2,(H,21,22)(H,23,24)
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n/an/a 5n/an/an/an/an/an/a



The Sidney Kimmel Comprehensive Cancer Center at Johns Hopkins

Curated by ChEMBL


Assay Description
Concentration required to inhibit renal dipeptidase (RDP) by 50% in crude lysates prepared from human colon cancer


Bioorg Med Chem Lett 14: 3531-3 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.057
BindingDB Entry DOI: 10.7270/Q2GX4B1C
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50447301
PNG
(CHEMBL3114206)
Show SMILES CCNC(=O)Nc1nc2cc(-c3cc(C)n(CC)c(=O)c3)c(=O)n(C(C)C)c2s1
Show InChI InChI=1S/C20H25N5O3S/c1-6-21-19(28)23-20-22-15-10-14(17(27)25(11(3)4)18(15)29-20)13-8-12(5)24(7-2)16(26)9-13/h8-11H,6-7H2,1-5H3,(H2,21,22,23,28)
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n/an/a 5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins


Bioorg Med Chem Lett 24: 870-9 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.080
BindingDB Entry DOI: 10.7270/Q2K9390V
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50447300
PNG
(CHEMBL3114207)
Show SMILES CCNC(=O)Nc1nc2cc(-c3ccn(CCOC)c(=O)c3)c(=O)n(C(C)C)c2s1
Show InChI InChI=1S/C20H25N5O4S/c1-5-21-19(28)23-20-22-15-11-14(17(27)25(12(2)3)18(15)30-20)13-6-7-24(8-9-29-4)16(26)10-13/h6-7,10-12H,5,8-9H2,1-4H3,(H2,21,22,23,28)
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n/an/a 5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins


Bioorg Med Chem Lett 24: 870-9 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.080
BindingDB Entry DOI: 10.7270/Q2K9390V
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50447305
PNG
(CHEMBL3114200)
Show SMILES CCNC(=O)Nc1nc2cc(-c3cncc(OC)c3)c(=O)n(C(C)C)c2s1
Show InChI InChI=1S/C18H21N5O3S/c1-5-20-17(25)22-18-21-14-7-13(11-6-12(26-4)9-19-8-11)15(24)23(10(2)3)16(14)27-18/h6-10H,5H2,1-4H3,(H2,20,21,22,25)
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n/an/a 6n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins


Bioorg Med Chem Lett 24: 870-9 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.080
BindingDB Entry DOI: 10.7270/Q2K9390V
More data for this
Ligand-Target Pair
Dehydropeptidase-I (DHP-1)


(Homo sapiens (Human))
BDBM50148543
PNG
(2-[(1-Amino-2-cyclohexyl-ethyl)-hydroxy-phosphinoy...)
Show SMILES OC(=O)C(Cc1ccc(Br)cc1)CP(O)(=O)C(=N)CC1CCCCC1
Show InChI InChI=1S/C18H25BrNO4P/c19-16-8-6-14(7-9-16)10-15(18(21)22)12-25(23,24)17(20)11-13-4-2-1-3-5-13/h6-9,13,15,20H,1-5,10-12H2,(H,21,22)(H,23,24)
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n/an/a 6n/an/an/an/an/an/a



The Sidney Kimmel Comprehensive Cancer Center at Johns Hopkins

Curated by ChEMBL


Assay Description
Concentration required to inhibit renal dipeptidase (RDP) by 50% in crude lysates prepared from human colon cancer


Bioorg Med Chem Lett 14: 3531-3 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.057
BindingDB Entry DOI: 10.7270/Q2GX4B1C
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50010365
PNG
(CHEMBL3263607)
Show SMILES CCNC(=O)Nc1nc2cc(-c3cnc(C)nc3)c(OCC3CCOC3)nc2s1
Show InChI InChI=1S/C19H22N6O3S/c1-3-20-18(26)25-19-23-15-6-14(13-7-21-11(2)22-8-13)16(24-17(15)29-19)28-10-12-4-5-27-9-12/h6-8,12H,3-5,9-10H2,1-2H3,(H2,20,23,25,26)
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n/an/a 7n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric ana...


Cell Chem Biol 56: 8834-48 (2013)


Article DOI: 10.1021/jm401268f
BindingDB Entry DOI: 10.7270/Q2RV0Q7W
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50010362
PNG
(CHEMBL3263604)
Show SMILES CCNC(=O)Nc1nc2cc(-c3cncc(F)c3)c(OCC3CCOC3)nc2s1
Show InChI InChI=1S/C19H20FN5O3S/c1-2-22-18(26)25-19-23-15-6-14(12-5-13(20)8-21-7-12)16(24-17(15)29-19)28-10-11-3-4-27-9-11/h5-8,11H,2-4,9-10H2,1H3,(H2,22,23,25,26)
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n/an/a 7n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric ana...


Cell Chem Biol 56: 8834-48 (2013)


Article DOI: 10.1021/jm401268f
BindingDB Entry DOI: 10.7270/Q2RV0Q7W
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50010362
PNG
(CHEMBL3263604)
Show SMILES CCNC(=O)Nc1nc2cc(-c3cncc(F)c3)c(OCC3CCOC3)nc2s1
Show InChI InChI=1S/C19H20FN5O3S/c1-2-22-18(26)25-19-23-15-6-14(12-5-13(20)8-21-7-12)16(24-17(15)29-19)28-10-11-3-4-27-9-11/h5-8,11H,2-4,9-10H2,1H3,(H2,22,23,25,26)
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n/an/a 7n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric ana...


Cell Chem Biol 56: 8834-48 (2013)


Article DOI: 10.1021/jm401268f
BindingDB Entry DOI: 10.7270/Q2RV0Q7W
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50010365
PNG
(CHEMBL3263607)
Show SMILES CCNC(=O)Nc1nc2cc(-c3cnc(C)nc3)c(OCC3CCOC3)nc2s1
Show InChI InChI=1S/C19H22N6O3S/c1-3-20-18(26)25-19-23-15-6-14(13-7-21-11(2)22-8-13)16(24-17(15)29-19)28-10-12-4-5-27-9-12/h6-8,12H,3-5,9-10H2,1-2H3,(H2,20,23,25,26)
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n/an/a 7n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric ana...


Cell Chem Biol 56: 8834-48 (2013)


Article DOI: 10.1021/jm401268f
BindingDB Entry DOI: 10.7270/Q2RV0Q7W
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50010364
PNG
(CHEMBL3263606)
Show SMILES CCNC(=O)Nc1nc2cc(-c3cncc(OC)c3)c(OCC3CCOC3)nc2s1
Show InChI InChI=1S/C20H23N5O4S/c1-3-22-19(26)25-20-23-16-7-15(13-6-14(27-2)9-21-8-13)17(24-18(16)30-20)29-11-12-4-5-28-10-12/h6-9,12H,3-5,10-11H2,1-2H3,(H2,22,23,25,26)
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n/an/a 8n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric ana...


Cell Chem Biol 56: 8834-48 (2013)


Article DOI: 10.1021/jm401268f
BindingDB Entry DOI: 10.7270/Q2RV0Q7W
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50010364
PNG
(CHEMBL3263606)
Show SMILES CCNC(=O)Nc1nc2cc(-c3cncc(OC)c3)c(OCC3CCOC3)nc2s1
Show InChI InChI=1S/C20H23N5O4S/c1-3-22-19(26)25-20-23-16-7-15(13-6-14(27-2)9-21-8-13)17(24-18(16)30-20)29-11-12-4-5-28-10-12/h6-9,12H,3-5,10-11H2,1-2H3,(H2,22,23,25,26)
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n/an/a 8n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric ana...


Cell Chem Biol 56: 8834-48 (2013)


Article DOI: 10.1021/jm401268f
BindingDB Entry DOI: 10.7270/Q2RV0Q7W
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50447297
PNG
(CHEMBL3114210)
Show SMILES CCNC(=O)Nc1nc2cc(-c3ccn4ncnc4c3)c(=O)n(C(C)C)c2s1
Show InChI InChI=1S/C18H19N7O2S/c1-4-19-17(27)23-18-22-13-8-12(15(26)25(10(2)3)16(13)28-18)11-5-6-24-14(7-11)20-9-21-24/h5-10H,4H2,1-3H3,(H2,19,22,23,27)
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n/an/a 8n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins


Bioorg Med Chem Lett 24: 870-9 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.080
BindingDB Entry DOI: 10.7270/Q2K9390V
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50010375
PNG
(CHEMBL3263617)
Show SMILES CCNC(=O)Nc1nc2cc(-c3cc(C(C)C)n(C)c(=O)c3)c(OCC3CCOC3)nc2s1
Show InChI InChI=1S/C23H29N5O4S/c1-5-24-22(30)27-23-25-17-10-16(15-8-18(13(2)3)28(4)19(29)9-15)20(26-21(17)33-23)32-12-14-6-7-31-11-14/h8-10,13-14H,5-7,11-12H2,1-4H3,(H2,24,25,27,30)
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AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric ana...


Cell Chem Biol 56: 8834-48 (2013)


Article DOI: 10.1021/jm401268f
BindingDB Entry DOI: 10.7270/Q2RV0Q7W
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50010375
PNG
(CHEMBL3263617)
Show SMILES CCNC(=O)Nc1nc2cc(-c3cc(C(C)C)n(C)c(=O)c3)c(OCC3CCOC3)nc2s1
Show InChI InChI=1S/C23H29N5O4S/c1-5-24-22(30)27-23-25-17-10-16(15-8-18(13(2)3)28(4)19(29)9-15)20(26-21(17)33-23)32-12-14-6-7-31-11-14/h8-10,13-14H,5-7,11-12H2,1-4H3,(H2,24,25,27,30)
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AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric ana...


Cell Chem Biol 56: 8834-48 (2013)


Article DOI: 10.1021/jm401268f
BindingDB Entry DOI: 10.7270/Q2RV0Q7W
More data for this
Ligand-Target Pair
Renal dipeptidase


(Homo sapiens (Human))
BDBM50148531
PNG
(2-[(1-Amino-2-cyclohexyl-ethyl)-hydroxy-phosphinoy...)
Show SMILES OC(=O)C(Cc1ccc(I)cc1)CP(O)(=O)C(=N)CC1CCCCC1
Show InChI InChI=1S/C18H25INO4P/c19-16-8-6-14(7-9-16)10-15(18(21)22)12-25(23,24)17(20)11-13-4-2-1-3-5-13/h6-9,13,15,20H,1-5,10-12H2,(H,21,22)(H,23,24)
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n/an/a 8n/an/an/an/an/an/a



The Sidney Kimmel Comprehensive Cancer Center at Johns Hopkins

Curated by ChEMBL


Assay Description
Concentration required to inhibit renal dipeptidase (RDP) by 50% in crude lysates prepared from human colon cancer


Bioorg Med Chem Lett 14: 3531-3 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.057
BindingDB Entry DOI: 10.7270/Q2GX4B1C
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50010348
PNG
(CHEMBL3263592)
Show SMILES CCNC(=O)Nc1nc2cc(-c3cccnc3)c(OC3CCOCC3)nc2s1
Show InChI InChI=1S/C19H21N5O3S/c1-2-21-18(25)24-19-22-15-10-14(12-4-3-7-20-11-12)16(23-17(15)28-19)27-13-5-8-26-9-6-13/h3-4,7,10-11,13H,2,5-6,8-9H2,1H3,(H2,21,22,24,25)
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n/an/a 9n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric ana...


Cell Chem Biol 56: 8834-48 (2013)


Article DOI: 10.1021/jm401268f
BindingDB Entry DOI: 10.7270/Q2RV0Q7W
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50010348
PNG
(CHEMBL3263592)
Show SMILES CCNC(=O)Nc1nc2cc(-c3cccnc3)c(OC3CCOCC3)nc2s1
Show InChI InChI=1S/C19H21N5O3S/c1-2-21-18(25)24-19-22-15-10-14(12-4-3-7-20-11-12)16(23-17(15)28-19)27-13-5-8-26-9-6-13/h3-4,7,10-11,13H,2,5-6,8-9H2,1H3,(H2,21,22,24,25)
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n/an/a 9n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric ana...


Cell Chem Biol 56: 8834-48 (2013)


Article DOI: 10.1021/jm401268f
BindingDB Entry DOI: 10.7270/Q2RV0Q7W
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50010360
PNG
(CHEMBL3263603)
Show SMILES CCNC(=O)Nc1nc2cc(-c3ccc(F)nc3)c(OCC3CCOC3)nc2s1
Show InChI InChI=1S/C19H20FN5O3S/c1-2-21-18(26)25-19-23-14-7-13(12-3-4-15(20)22-8-12)16(24-17(14)29-19)28-10-11-5-6-27-9-11/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H2,21,23,25,26)
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AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric ana...


Cell Chem Biol 56: 8834-48 (2013)


Article DOI: 10.1021/jm401268f
BindingDB Entry DOI: 10.7270/Q2RV0Q7W
More data for this
Ligand-Target Pair
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