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PubMed code 28314097

Compile data set for download or QSAR
Found 8 hits of Enzyme Inhibition Constant Data   
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
Transcriptional repressor EthR (EthR)


(Mycobacterium tuberculosis)
BDBM228831
PNG
(1-((2-Cyclopentylethyl)sulfonyl)pyrrolidine (5))
Show SMILES O=S(=O)(CCC1CCCC1)N1CCCC1
Show InChI InChI=1S/C11H21NO2S/c13-15(14,12-8-3-4-9-12)10-7-11-5-1-2-6-11/h11H,1-10H2
PDB

UniProtKB/SwissProt

GoogleScholar
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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 1.60E+4n/an/an/an/an/a



University of Cambridge



Assay Description
An aqueous solution of the fragment to be tested (1 mM) was prepared containing NaCl (300 mM), Tris.HCl (20 mM, pH = 8.0), d6-DMSO (10% v/v) and glyc...


ACS Chem Biol 12: 1390-1396 (2017)


Article DOI: 10.1021/acschembio.7b00091
BindingDB Entry DOI: 10.7270/Q2086460
More data for this
Ligand-Target Pair
Transcriptional repressor EthR (EthR)


(Mycobacterium tuberculosis)
BDBM228829
PNG
(N-(Cyclopentylmethyl)pyrrolidine-1-carboxamide (3))
Show SMILES O=C(NCC1CCCC1)N1CCCC1
Show InChI InChI=1S/C11H20N2O/c14-11(13-7-3-4-8-13)12-9-10-5-1-2-6-10/h10H,1-9H2,(H,12,14)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 6.00E+3n/an/an/an/an/a



University of Cambridge



Assay Description
An aqueous solution of the fragment to be tested (1 mM) was prepared containing NaCl (300 mM), Tris.HCl (20 mM, pH = 8.0), d6-DMSO (10% v/v) and glyc...


ACS Chem Biol 12: 1390-1396 (2017)


Article DOI: 10.1021/acschembio.7b00091
BindingDB Entry DOI: 10.7270/Q2086460
More data for this
Ligand-Target Pair
Transcriptional repressor EthR (EthR)


(Mycobacterium tuberculosis)
BDBM228830
PNG
(N-(Cyclopentylmethyl)cyclopentanecarboxamide (4))
Show SMILES O=C(NCC1CCCC1)C1CCCC1
Show InChI InChI=1S/C12H21NO/c14-12(11-7-3-4-8-11)13-9-10-5-1-2-6-10/h10-11H,1-9H2,(H,13,14)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 1.10E+4n/an/an/an/an/a



University of Cambridge



Assay Description
An aqueous solution of the fragment to be tested (1 mM) was prepared containing NaCl (300 mM), Tris.HCl (20 mM, pH = 8.0), d6-DMSO (10% v/v) and glyc...


ACS Chem Biol 12: 1390-1396 (2017)


Article DOI: 10.1021/acschembio.7b00091
BindingDB Entry DOI: 10.7270/Q2086460
More data for this
Ligand-Target Pair
Transcriptional repressor EthR (EthR)


(Mycobacterium tuberculosis)
BDBM228833
PNG
((E)-3-(Furan-3-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-...)
Show SMILES O=C(\C=C\c1ccoc1)N1CCCC1
Show InChI InChI=1S/C11H13NO2/c13-11(12-6-1-2-7-12)4-3-10-5-8-14-9-10/h3-5,8-9H,1-2,6-7H2/b4-3+
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 2.00E+4n/an/an/an/an/a



University of Cambridge



Assay Description
An aqueous solution of the fragment to be tested (1 mM) was prepared containing NaCl (300 mM), Tris.HCl (20 mM, pH = 8.0), d6-DMSO (10% v/v) and glyc...


ACS Chem Biol 12: 1390-1396 (2017)


Article DOI: 10.1021/acschembio.7b00091
BindingDB Entry DOI: 10.7270/Q2086460
More data for this
Ligand-Target Pair
Transcriptional repressor EthR (EthR)


(Mycobacterium tuberculosis)
BDBM228828
PNG
(Cyclopentylmethyl pyrrolidine-1-carboxylate (2))
Show SMILES O=C(OCC1CCCC1)N1CCCC1
Show InChI InChI=1S/C11H19NO2/c13-11(12-7-3-4-8-12)14-9-10-5-1-2-6-10/h10H,1-9H2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 1.50E+4n/an/an/an/an/a



University of Cambridge



Assay Description
An aqueous solution of the fragment to be tested (1 mM) was prepared containing NaCl (300 mM), Tris.HCl (20 mM, pH = 8.0), d6-DMSO (10% v/v) and glyc...


ACS Chem Biol 12: 1390-1396 (2017)


Article DOI: 10.1021/acschembio.7b00091
BindingDB Entry DOI: 10.7270/Q2086460
More data for this
Ligand-Target Pair
Transcriptional repressor EthR (EthR)


(Mycobacterium tuberculosis)
BDBM228832
PNG
(N-(Cyclopentylmethyl)pyrrolidine-1-sulfonamide (6))
Show SMILES O=S(=O)(NCC1CCCC1)N1CCCC1
Show InChI InChI=1S/C10H20N2O2S/c13-15(14,12-7-3-4-8-12)11-9-10-5-1-2-6-10/h10-11H,1-9H2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 2.00E+4n/an/an/an/an/a



University of Cambridge



Assay Description
An aqueous solution of the fragment to be tested (1 mM) was prepared containing NaCl (300 mM), Tris.HCl (20 mM, pH = 8.0), d6-DMSO (10% v/v) and glyc...


ACS Chem Biol 12: 1390-1396 (2017)


Article DOI: 10.1021/acschembio.7b00091
BindingDB Entry DOI: 10.7270/Q2086460
More data for this
Ligand-Target Pair
Transcriptional repressor EthR (EthR)


(Mycobacterium tuberculosis)
BDBM228834
PNG
(3-(Furan-3-yl)-1-(pyrrolidin-1-yl)propan-1-one (8))
Show SMILES O=C(CCc1ccoc1)N1CCCC1
Show InChI InChI=1S/C11H15NO2/c13-11(12-6-1-2-7-12)4-3-10-5-8-14-9-10/h5,8-9H,1-4,6-7H2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 2.20E+4n/an/an/an/an/a



University of Cambridge



Assay Description
An aqueous solution of the fragment to be tested (1 mM) was prepared containing NaCl (300 mM), Tris.HCl (20 mM, pH = 8.0), d6-DMSO (10% v/v) and glyc...


ACS Chem Biol 12: 1390-1396 (2017)


Article DOI: 10.1021/acschembio.7b00091
BindingDB Entry DOI: 10.7270/Q2086460
More data for this
Ligand-Target Pair
Transcriptional repressor EthR (EthR)


(Mycobacterium tuberculosis)
BDBM228827
PNG
(3-Cyclopentyl-1-(pyrrolidin-1-yl)propan-1-one (1))
Show SMILES O=C(CCC1CCCC1)N1CCCC1
Show InChI InChI=1S/C12H21NO/c14-12(13-9-3-4-10-13)8-7-11-5-1-2-6-11/h11H,1-10H2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/an/a 1.20E+4n/an/an/an/an/a



University of Cambridge



Assay Description
An aqueous solution of the fragment to be tested (1 mM) was prepared containing NaCl (300 mM), Tris.HCl (20 mM, pH = 8.0), d6-DMSO (10% v/v) and glyc...


ACS Chem Biol 12: 1390-1396 (2017)


Article DOI: 10.1021/acschembio.7b00091
BindingDB Entry DOI: 10.7270/Q2086460
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%