Compile Data Set for Download or QSAR

Found 20 hits of ic50 for UniProtKB: P9WMK9   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
AP-4-A phosphorylase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM65554 (Synthesized Sulfanylacrylonitril Derivatives 5) Show SMILES CS\C(Nc1cccc(c1)C(F)(F)F)=C(\C#N)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C17H13F3N2O2S2/c1-25-16(22-13-7-5-6-12(10-13)17(18,19)20)15(11-21)26(23,24)14-8-3-2-4-9-14/h2-10,22H,1H3/b16-15-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	8.0	n/a
University of Konstanz					Assay Description Dose response curves against Rv2613c with 1 as the substrate for derivatives 5 and 18. 8 nM of Rv2613c were preincubated in buffer (20 mM Tris-HCl (p...				ACS Chem Biol 12: 2682-2689 (2017) Article DOI: 10.1021/acschembio.7b00653 BindingDB Entry DOI: 10.7270/Q2CV4FW6
					More data for this Ligand-Target Pair
AP-4-A phosphorylase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM65548 (Synthesized Sulfanylacrylonitril Derivatives 2) Show SMILES CS\C(Nc1cccc(c1)C(F)(F)F)=C(\C#N)S(=O)(=O)c1ccc(Cl)cc1 Show InChI InChI=1S/C17H12ClF3N2O2S2/c1-26-16(23-13-4-2-3-11(9-13)17(19,20)21)15(10-22)27(24,25)14-7-5-12(18)6-8-14/h2-9,23H,1H3/b16-15-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	260	n/a	n/a	n/a	n/a	8.0	n/a
University of Konstanz					Assay Description Dose response curves against Rv2613c with 1 as the substrate for derivatives 5 and 18. 8 nM of Rv2613c were preincubated in buffer (20 mM Tris-HCl (p...				ACS Chem Biol 12: 2682-2689 (2017) Article DOI: 10.1021/acschembio.7b00653 BindingDB Entry DOI: 10.7270/Q2CV4FW6
					More data for this Ligand-Target Pair
AP-4-A phosphorylase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM65563 (Synthesized Sulfanylacrylonitril Derivatives 10) Show SMILES CCCS\C(Nc1cccc(c1)C(F)(F)F)=C(\C#N)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C19H17F3N2O2S2/c1-2-11-27-18(24-15-8-6-7-14(12-15)19(20,21)22)17(13-23)28(25,26)16-9-4-3-5-10-16/h3-10,12,24H,2,11H2,1H3/b18-17-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	470	n/a	n/a	n/a	n/a	8.0	n/a
University of Konstanz					Assay Description Dose response curves against Rv2613c with 1 as the substrate for derivatives 5 and 18. 8 nM of Rv2613c were preincubated in buffer (20 mM Tris-HCl (p...				ACS Chem Biol 12: 2682-2689 (2017) Article DOI: 10.1021/acschembio.7b00653 BindingDB Entry DOI: 10.7270/Q2CV4FW6
					More data for this Ligand-Target Pair
AP-4-A phosphorylase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM65571 (Synthesized Sulfanylacrylonitril Derivatives 18) Show SMILES CCc1cccc(N\C(SC)=C(/C#N)S(=O)(=O)c2ccccc2)c1 Show InChI InChI=1S/C18H18N2O2S2/c1-3-14-8-7-9-15(12-14)20-18(23-2)17(13-19)24(21,22)16-10-5-4-6-11-16/h4-12,20H,3H2,1-2H3/b18-17-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	570	n/a	n/a	n/a	n/a	8.0	n/a
University of Konstanz					Assay Description Dose response curves against Rv2613c with 1 as the substrate for derivatives 5 and 18. 8 nM of Rv2613c were preincubated in buffer (20 mM Tris-HCl (p...				ACS Chem Biol 12: 2682-2689 (2017) Article DOI: 10.1021/acschembio.7b00653 BindingDB Entry DOI: 10.7270/Q2CV4FW6
					More data for this Ligand-Target Pair
AP-4-A phosphorylase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM65565 (Synthesized Sulfanylacrylonitril Derivatives 12) Show SMILES FC(F)(F)c1cccc(N\C(SCc2ccccc2)=C(/C#N)S(=O)(=O)c2ccccc2)c1 Show InChI InChI=1S/C23H17F3N2O2S2/c24-23(25,26)18-10-7-11-19(14-18)28-22(31-16-17-8-3-1-4-9-17)21(15-27)32(29,30)20-12-5-2-6-13-20/h1-14,28H,16H2/b22-21-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	800	n/a	n/a	n/a	n/a	8.0	n/a
University of Konstanz					Assay Description Dose response curves against Rv2613c with 1 as the substrate for derivatives 5 and 18. 8 nM of Rv2613c were preincubated in buffer (20 mM Tris-HCl (p...				ACS Chem Biol 12: 2682-2689 (2017) Article DOI: 10.1021/acschembio.7b00653 BindingDB Entry DOI: 10.7270/Q2CV4FW6
					More data for this Ligand-Target Pair
AP-4-A phosphorylase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM65564 (Synthesized Sulfanylacrylonitril Derivatives 11) Show SMILES CC(C)S\C(Nc1cccc(c1)C(F)(F)F)=C(\C#N)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C19H17F3N2O2S2/c1-13(2)27-18(24-15-8-6-7-14(11-15)19(20,21)22)17(12-23)28(25,26)16-9-4-3-5-10-16/h3-11,13,24H,1-2H3/b18-17-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	940	n/a	n/a	n/a	n/a	8.0	n/a
University of Konstanz					Assay Description Dose response curves against Rv2613c with 1 as the substrate for derivatives 5 and 18. 8 nM of Rv2613c were preincubated in buffer (20 mM Tris-HCl (p...				ACS Chem Biol 12: 2682-2689 (2017) Article DOI: 10.1021/acschembio.7b00653 BindingDB Entry DOI: 10.7270/Q2CV4FW6
					More data for this Ligand-Target Pair
AP-4-A phosphorylase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM65572 (Synthesized Sulfanylacrylonitril Derivatives 19) Show SMILES CCCc1cccc(N\C(SC)=C(/C#N)S(=O)(=O)c2ccccc2)c1 Show InChI InChI=1S/C19H20N2O2S2/c1-3-8-15-9-7-10-16(13-15)21-19(24-2)18(14-20)25(22,23)17-11-5-4-6-12-17/h4-7,9-13,21H,3,8H2,1-2H3/b19-18-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	960	n/a	n/a	n/a	n/a	8.0	n/a
University of Konstanz					Assay Description Dose response curves against Rv2613c with 1 as the substrate for derivatives 5 and 18. 8 nM of Rv2613c were preincubated in buffer (20 mM Tris-HCl (p...				ACS Chem Biol 12: 2682-2689 (2017) Article DOI: 10.1021/acschembio.7b00653 BindingDB Entry DOI: 10.7270/Q2CV4FW6
					More data for this Ligand-Target Pair
AP-4-A phosphorylase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM65568 (Synthesized Sulfanylacrylonitril Derivatives 15) Show SMILES CS\C(Nc1cccc(c1)[N+]([O-])=O)=C(\C#N)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C16H13N3O4S2/c1-24-16(18-12-6-5-7-13(10-12)19(20)21)15(11-17)25(22,23)14-8-3-2-4-9-14/h2-10,18H,1H3/b16-15-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	8.0	n/a
University of Konstanz					Assay Description Dose response curves against Rv2613c with 1 as the substrate for derivatives 5 and 18. 8 nM of Rv2613c were preincubated in buffer (20 mM Tris-HCl (p...				ACS Chem Biol 12: 2682-2689 (2017) Article DOI: 10.1021/acschembio.7b00653 BindingDB Entry DOI: 10.7270/Q2CV4FW6
					More data for this Ligand-Target Pair
AP-4-A phosphorylase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM65573 (Synthesized Sulfanylacrylonitril Derivatives 20) Show SMILES CS\C(Nc1cccc(c1)C(C)C)=C(\C#N)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C19H20N2O2S2/c1-14(2)15-8-7-9-16(12-15)21-19(24-3)18(13-20)25(22,23)17-10-5-4-6-11-17/h4-12,14,21H,1-3H3/b19-18-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.77E+3	n/a	n/a	n/a	n/a	8.0	n/a
University of Konstanz					Assay Description Dose response curves against Rv2613c with 1 as the substrate for derivatives 5 and 18. 8 nM of Rv2613c were preincubated in buffer (20 mM Tris-HCl (p...				ACS Chem Biol 12: 2682-2689 (2017) Article DOI: 10.1021/acschembio.7b00653 BindingDB Entry DOI: 10.7270/Q2CV4FW6
					More data for this Ligand-Target Pair
AP-4-A phosphorylase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM65562 (Synthesized Sulfanylacrylonitril Derivatives 9) Show SMILES CCS\C(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)=C(\C#N)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C19H14F6N2O2S2/c1-2-30-17(16(11-26)31(28,29)15-6-4-3-5-7-15)27-14-9-12(18(20,21)22)8-13(10-14)19(23,24)25/h3-10,27H,2H2,1H3/b17-16-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.82E+3	n/a	n/a	n/a	n/a	8.0	n/a
University of Konstanz					Assay Description Dose response curves against Rv2613c with 1 as the substrate for derivatives 5 and 18. 8 nM of Rv2613c were preincubated in buffer (20 mM Tris-HCl (p...				ACS Chem Biol 12: 2682-2689 (2017) Article DOI: 10.1021/acschembio.7b00653 BindingDB Entry DOI: 10.7270/Q2CV4FW6
					More data for this Ligand-Target Pair
AP-4-A phosphorylase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM65569 (Synthesized Sulfanylacrylonitril Derivatives 16) Show SMILES CS\C(Nc1cccc(c1)C#N)=C(\C#N)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C17H13N3O2S2/c1-23-17(20-14-7-5-6-13(10-14)11-18)16(12-19)24(21,22)15-8-3-2-4-9-15/h2-10,20H,1H3/b17-16-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.51E+3	n/a	n/a	n/a	n/a	8.0	n/a
University of Konstanz					Assay Description Dose response curves against Rv2613c with 1 as the substrate for derivatives 5 and 18. 8 nM of Rv2613c were preincubated in buffer (20 mM Tris-HCl (p...				ACS Chem Biol 12: 2682-2689 (2017) Article DOI: 10.1021/acschembio.7b00653 BindingDB Entry DOI: 10.7270/Q2CV4FW6
					More data for this Ligand-Target Pair
AP-4-A phosphorylase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM65567 (Synthesized Sulfanylacrylonitril Derivatives 14) Show SMILES CS\C(Nc1cccc(C)c1)=C(\C#N)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C17H16N2O2S2/c1-13-7-6-8-14(11-13)19-17(22-2)16(12-18)23(20,21)15-9-4-3-5-10-15/h3-11,19H,1-2H3/b17-16-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.62E+3	n/a	n/a	n/a	n/a	8.0	n/a
University of Konstanz					Assay Description Dose response curves against Rv2613c with 1 as the substrate for derivatives 5 and 18. 8 nM of Rv2613c were preincubated in buffer (20 mM Tris-HCl (p...				ACS Chem Biol 12: 2682-2689 (2017) Article DOI: 10.1021/acschembio.7b00653 BindingDB Entry DOI: 10.7270/Q2CV4FW6
					More data for this Ligand-Target Pair
AP-4-A phosphorylase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM65577 (Synthesized Sulfanylacrylonitril Derivatives 21) Show SMILES COc1cccc(N\C(SC)=C(/C#N)S(=O)(=O)c2ccccc2)c1 Show InChI InChI=1S/C17H16N2O3S2/c1-22-14-8-6-7-13(11-14)19-17(23-2)16(12-18)24(20,21)15-9-4-3-5-10-15/h3-11,19H,1-2H3/b17-16-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.13E+4	n/a	n/a	n/a	n/a	8.0	n/a
University of Konstanz					Assay Description Dose response curves against Rv2613c with 1 as the substrate for derivatives 5 and 18. 8 nM of Rv2613c were preincubated in buffer (20 mM Tris-HCl (p...				ACS Chem Biol 12: 2682-2689 (2017) Article DOI: 10.1021/acschembio.7b00653 BindingDB Entry DOI: 10.7270/Q2CV4FW6
					More data for this Ligand-Target Pair
AP-4-A phosphorylase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM65558 (Synthesized Sulfanylacrylonitril Derivatives 7) Show SMILES CS\C(Nc1ccc(cc1)C(F)(F)F)=C(\C#N)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C17H13F3N2O2S2/c1-25-16(22-13-9-7-12(8-10-13)17(18,19)20)15(11-21)26(23,24)14-5-3-2-4-6-14/h2-10,22H,1H3/b16-15-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.63E+4	n/a	n/a	n/a	n/a	8.0	n/a
University of Konstanz					Assay Description Dose response curves against Rv2613c with 1 as the substrate for derivatives 5 and 18. 8 nM of Rv2613c were preincubated in buffer (20 mM Tris-HCl (p...				ACS Chem Biol 12: 2682-2689 (2017) Article DOI: 10.1021/acschembio.7b00653 BindingDB Entry DOI: 10.7270/Q2CV4FW6
					More data for this Ligand-Target Pair
AP-4-A phosphorylase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM65570 (Synthesized Sulfanylacrylonitril Derivatives 17) Show SMILES COC(=O)c1cccc(N\C(SC)=C(/C#N)S(=O)(=O)c2ccccc2)c1 Show InChI InChI=1S/C18H16N2O4S2/c1-24-18(21)13-7-6-8-14(11-13)20-17(25-2)16(12-19)26(22,23)15-9-4-3-5-10-15/h3-11,20H,1-2H3/b17-16-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.18E+4	n/a	n/a	n/a	n/a	8.0	n/a
University of Konstanz					Assay Description Dose response curves against Rv2613c with 1 as the substrate for derivatives 5 and 18. 8 nM of Rv2613c were preincubated in buffer (20 mM Tris-HCl (p...				ACS Chem Biol 12: 2682-2689 (2017) Article DOI: 10.1021/acschembio.7b00653 BindingDB Entry DOI: 10.7270/Q2CV4FW6
					More data for this Ligand-Target Pair
AP-4-A phosphorylase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM65551 (Synthesized Sulfanylacrylonitril Derivatives 3) Show SMILES CS\C(Nc1ccccc1)=C(\C#N)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C16H14N2O2S2/c1-21-16(18-13-8-4-2-5-9-13)15(12-17)22(19,20)14-10-6-3-7-11-14/h2-11,18H,1H3/b16-15-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	8.0	n/a
University of Konstanz					Assay Description Dose response curves against Rv2613c with 1 as the substrate for derivatives 5 and 18. 8 nM of Rv2613c were preincubated in buffer (20 mM Tris-HCl (p...				ACS Chem Biol 12: 2682-2689 (2017) Article DOI: 10.1021/acschembio.7b00653 BindingDB Entry DOI: 10.7270/Q2CV4FW6
					More data for this Ligand-Target Pair
AP-4-A phosphorylase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM65556 (Synthesized Sulfanylacrylonitril Derivatives 6) Show SMILES CS\C(Nc1ccccc1C(F)(F)F)=C(\C#N)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C17H13F3N2O2S2/c1-25-16(22-14-10-6-5-9-13(14)17(18,19)20)15(11-21)26(23,24)12-7-3-2-4-8-12/h2-10,22H,1H3/b16-15-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	8.0	n/a
University of Konstanz					Assay Description Dose response curves against Rv2613c with 1 as the substrate for derivatives 5 and 18. 8 nM of Rv2613c were preincubated in buffer (20 mM Tris-HCl (p...				ACS Chem Biol 12: 2682-2689 (2017) Article DOI: 10.1021/acschembio.7b00653 BindingDB Entry DOI: 10.7270/Q2CV4FW6
					More data for this Ligand-Target Pair
AP-4-A phosphorylase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM65552 (Synthesized Sulfanylacrylonitril Derivatives 4) Show SMILES CS\C(Nc1ccccc1)=C(\C#N)S(=O)(=O)c1ccc(Cl)cc1 Show InChI InChI=1S/C16H13ClN2O2S2/c1-22-16(19-13-5-3-2-4-6-13)15(11-18)23(20,21)14-9-7-12(17)8-10-14/h2-10,19H,1H3/b16-15-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	8.0	n/a
University of Konstanz					Assay Description Dose response curves against Rv2613c with 1 as the substrate for derivatives 5 and 18. 8 nM of Rv2613c were preincubated in buffer (20 mM Tris-HCl (p...				ACS Chem Biol 12: 2682-2689 (2017) Article DOI: 10.1021/acschembio.7b00653 BindingDB Entry DOI: 10.7270/Q2CV4FW6
					More data for this Ligand-Target Pair
AP-4-A phosphorylase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM65578 (Synthesized Sulfanylacrylonitril Derivatives 22) Show SMILES CS\C(Nc1cc(C)cc(C)c1)=C(\C#N)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C18H18N2O2S2/c1-13-9-14(2)11-15(10-13)20-18(23-3)17(12-19)24(21,22)16-7-5-4-6-8-16/h4-11,20H,1-3H3/b18-17-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	8.0	n/a
University of Konstanz					Assay Description Dose response curves against Rv2613c with 1 as the substrate for derivatives 5 and 18. 8 nM of Rv2613c were preincubated in buffer (20 mM Tris-HCl (p...				ACS Chem Biol 12: 2682-2689 (2017) Article DOI: 10.1021/acschembio.7b00653 BindingDB Entry DOI: 10.7270/Q2CV4FW6
					More data for this Ligand-Target Pair
AP-4-A phosphorylase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM65560 (Synthesized Sulfanylacrylonitril Derivatives 8) Show SMILES CS\C(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)=C(\C#N)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C18H12F6N2O2S2/c1-29-16(15(10-25)30(27,28)14-5-3-2-4-6-14)26-13-8-11(17(19,20)21)7-12(9-13)18(22,23)24/h2-9,26H,1H3/b16-15-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	8.0	n/a
University of Konstanz					Assay Description Dose response curves against Rv2613c with 1 as the substrate for derivatives 5 and 18. 8 nM of Rv2613c were preincubated in buffer (20 mM Tris-HCl (p...				ACS Chem Biol 12: 2682-2689 (2017) Article DOI: 10.1021/acschembio.7b00653 BindingDB Entry DOI: 10.7270/Q2CV4FW6
					More data for this Ligand-Target Pair