Compile Data Set for Download or QSAR
Found 8 Enz. Inhib. hit(s) with all data for entry = 8024
TargetHTH-type transcriptional regulator EthR(Mycobacterium tuberculosis)
University of Cambridge

LigandPNGBDBM228827(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
Affinity DataKd:  1.20E+4nMAssay 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...More data for this Ligand-Target Pair
TargetHTH-type transcriptional regulator EthR(Mycobacterium tuberculosis)
University of Cambridge

LigandPNGBDBM228828(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
Affinity DataKd:  1.50E+4nMAssay 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...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHTH-type transcriptional regulator EthR(Mycobacterium tuberculosis)
University of Cambridge

LigandPNGBDBM228829(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)
Affinity DataKd:  6.00E+3nMAssay 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...More data for this Ligand-Target Pair
TargetHTH-type transcriptional regulator EthR(Mycobacterium tuberculosis)
University of Cambridge

LigandPNGBDBM228834(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
Affinity DataKd:  2.20E+4nMAssay 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...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetHTH-type transcriptional regulator EthR(Mycobacterium tuberculosis)
University of Cambridge

LigandPNGBDBM228831(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
Affinity DataKd:  1.60E+4nMAssay 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...More data for this Ligand-Target Pair
TargetHTH-type transcriptional regulator EthR(Mycobacterium tuberculosis)
University of Cambridge

LigandPNGBDBM228832(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
Affinity DataKd:  2.00E+4nMAssay 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...More data for this Ligand-Target Pair
TargetHTH-type transcriptional regulator EthR(Mycobacterium tuberculosis)
University of Cambridge

LigandPNGBDBM228833((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+
Affinity DataKd:  2.00E+4nMAssay 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...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetHTH-type transcriptional regulator EthR(Mycobacterium tuberculosis)
University of Cambridge

LigandPNGBDBM228830(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)
Affinity DataKd:  1.10E+4nMAssay 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...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB