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Compile Data Set for Download or QSAR

Found 5 hits of affinity data for UniProtKB/TrEMBL: P9WQ59   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Long-chain-fatty-acid--AMP ligase FadD28


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50565085
PNG
(CHEMBL4795814)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCCCCCCCCCOc2ccc(F)cc2)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C27H37FN6O8S/c28-18-10-12-19(13-11-18)40-14-8-6-4-2-1-3-5-7-9-21(35)33-43(38,39)41-15-20-23(36)24(37)27(42-20)34-17-32-22-25(29)30-16-31-26(22)34/h10-13,16-17,20,23-24,27,36-37H,1-9,14-15H2,(H,33,35)(H2,29,30,31)/t20-,23-,24-,27-/m1/s1
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PC cid
PC sid
UniChem
PubMed
300n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv FAAL28 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectrosc...


Eur J Med Chem 201: (2020)

More data for this
Ligand-Target Pair
Long-chain-fatty-acid--AMP ligase FadD28


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50565063
PNG
(CHEMBL4789026)
Show SMILES CCCCCCCCCCCCCCCCCC(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C28H48N6O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(35)33-42(38,39)40-18-21-24(36)25(37)28(41-21)34-20-32-23-26(29)30-19-31-27(23)34/h19-21,24-25,28,36-37H,2-18H2,1H3,(H,33,35)(H2,29,30,31)/t21-,24-,25-,28-/m1/s1
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UniProtKB/SwissProt

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PC sid
UniChem
PubMed
500n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv FAAL28 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectrosc...


Eur J Med Chem 201: (2020)

More data for this
Ligand-Target Pair
Long-chain-fatty-acid--AMP ligase FadD28


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50565089
PNG
(CHEMBL4778102)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCCCCCCCCCOc2cccc(Cl)c2)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C27H37ClN6O8S/c28-18-10-9-11-19(14-18)40-13-8-6-4-2-1-3-5-7-12-21(35)33-43(38,39)41-15-20-23(36)24(37)27(42-20)34-17-32-22-25(29)30-16-31-26(22)34/h9-11,14,16-17,20,23-24,27,36-37H,1-8,12-13,15H2,(H,33,35)(H2,29,30,31)/t20-,23-,24-,27-/m1/s1
PDB
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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
PubMed
500n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv FAAL28 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectrosc...


Eur J Med Chem 201: (2020)

More data for this
Ligand-Target Pair
Long-chain-fatty-acid--AMP ligase FadD28


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50565075
PNG
(CHEMBL4784453)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCCCCCCCCCOc2ccccc2)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C27H38N6O8S/c28-25-22-26(30-17-29-25)33(18-31-22)27-24(36)23(35)20(41-27)16-40-42(37,38)32-21(34)14-10-5-3-1-2-4-6-11-15-39-19-12-8-7-9-13-19/h7-9,12-13,17-18,20,23-24,27,35-36H,1-6,10-11,14-16H2,(H,32,34)(H2,28,29,30)/t20-,23-,24-,27-/m1/s1
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710n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv FAAL28 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectrosc...


Eur J Med Chem 201: (2020)

More data for this
Ligand-Target Pair
Long-chain-fatty-acid--AMP ligase FadD28


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50565062
PNG
(CHEMBL4794550)
Show SMILES CCCCCCCCCCCCCCCC(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C26H44N6O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(33)31-40(36,37)38-16-19-22(34)23(35)26(39-19)32-18-30-21-24(27)28-17-29-25(21)32/h17-19,22-23,26,34-35H,2-16H2,1H3,(H,31,33)(H2,27,28,29)/t19-,22-,23-,26-/m1/s1
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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
PubMed
1.00E+3n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv FAAL28 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectrosc...


Eur J Med Chem 201: (2020)

More data for this
Ligand-Target Pair