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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Putative uncharacterized protein atpE' AND taxid = 1772   
Target
(Institution)
LigandTarget
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
Putative uncharacterized protein atpE


(Mycobacterium smegmatis)
BDBM50333125
PNG
((1R,2S)-1-(6-bromoquinolin-3-yl)-4-(dimethylamino)...)
Show SMILES CN(C)CC[C@](O)([C@H](c1ccccc1)c1cnc2ccc(Br)cc2c1)c1cccc2ccccc12
Show InChI InChI=1S/C31H29BrN2O/c1-34(2)18-17-31(35,28-14-8-12-22-9-6-7-13-27(22)28)30(23-10-4-3-5-11-23)25-19-24-20-26(32)15-16-29(24)33-21-25/h3-16,19-21,30,35H,17-18H2,1-2H3/t30-,31-/m1/s1
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PC sid
UniChem
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Article
PubMed
n/an/a 2.5n/an/an/an/an/an/a



Tibotec BVBA

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis ATCC 607 ATP synthase subunit c-mediated ATP synthesis after 60 mins by luminometry


Citation and Details
More data for this
Ligand-Target Pair
Putative uncharacterized protein atpE


(Mycobacterium smegmatis)
BDBM50333125
PNG
((1R,2S)-1-(6-bromoquinolin-3-yl)-4-(dimethylamino)...)
Show SMILES CN(C)CC[C@](O)([C@H](c1ccccc1)c1cnc2ccc(Br)cc2c1)c1cccc2ccccc12
Show InChI InChI=1S/C31H29BrN2O/c1-34(2)18-17-31(35,28-14-8-12-22-9-6-7-13-27(22)28)30(23-10-4-3-5-11-23)25-19-24-20-26(32)15-16-29(24)33-21-25/h3-16,19-21,30,35H,17-18H2,1-2H3/t30-,31-/m1/s1
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PC cid
PC sid
UniChem
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Article
PubMed
n/an/a 10n/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis MC2 155 ATP synthase subunit c-mediated ATP production at 100 nM


Citation and Details
More data for this
Ligand-Target Pair
Putative uncharacterized protein atpE


(Mycobacterium smegmatis)
BDBM50333125
PNG
((1R,2S)-1-(6-bromoquinolin-3-yl)-4-(dimethylamino)...)
Show SMILES CN(C)CC[C@](O)([C@H](c1ccccc1)c1cnc2ccc(Br)cc2c1)c1cccc2ccccc12
Show InChI InChI=1S/C31H29BrN2O/c1-34(2)18-17-31(35,28-14-8-12-22-9-6-7-13-27(22)28)30(23-10-4-3-5-11-23)25-19-24-20-26(32)15-16-29(24)33-21-25/h3-16,19-21,30,35H,17-18H2,1-2H3/t30-,31-/m1/s1
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GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
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Article
PubMed
n/an/a 10n/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis MC2 155 ATP synthase subunit c-mediated ATP production


Citation and Details
More data for this
Ligand-Target Pair
Putative uncharacterized protein atpE


(Mycobacterium smegmatis)
BDBM50416574
PNG
(CHEMBL1221824)
Show SMILES COc1nc2ccc(Br)cc2cc1[C@H](c1ccccc1)[C@](O)(CCN(C)C)c1cccc2ccccc12
Show InChI InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m0/s1
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PC cid
PC sid
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PubMed
n/an/a 25n/an/an/an/an/an/a



Tibotec BVBA

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis ATCC 607 ATP synthase subunit c-mediated ATP synthesis after 60 mins by luminometry


Citation and Details
More data for this
Ligand-Target Pair
Putative uncharacterized protein atpE


(Mycobacterium smegmatis)
BDBM50416573
PNG
(CHEMBL1221879)
Show SMILES COc1nc2ccc(Br)cc2cc1[C@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12
Show InChI InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32+/m0/s1
PDB

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GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 750n/an/an/an/an/an/a



Tibotec BVBA

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis ATCC 607 ATP synthase subunit c-mediated ATP synthesis after 60 mins by luminometry


Citation and Details
More data for this
Ligand-Target Pair