Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with Target = 'Short-chain Z-isoprenyl diphosphate synthase' AND taxid = 233413   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Short-chain Z-isoprenyl diphosphate synthase (Mycobacterium tuberculosis H37Rv)	BDBM153369 (BPH-1425) Show SMILES N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1cccc(NC(=O)c2ccc(cc2)-c2ccc(cc2)C(=O)Nc2cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)c2)c1 |r| Show InChI InChI=1S/C38H42N4O12/c39-29-33(47)31(45)27(17-43)53-37(29)51-25-5-1-3-23(15-25)41-35(49)21-11-7-19(8-12-21)20-9-13-22(14-10-20)36(50)42-24-4-2-6-26(16-24)52-38-30(40)34(48)32(46)28(18-44)54-38/h1-16,27-34,37-38,43-48H,17-18,39-40H2,(H,41,49)(H,42,50)/t27-,28-,29-,30-,31-,32-,33-,34-,37-,38-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
University of California San Diego					Assay Description The IC50 values for the most active hits were verified by radiometric assay as follows. A mixture of 15 µM cis-FPP, 100 nM DPPS, and inhibitors in th...				Chem Biol Drug Des 85: 756-69 (2015) Article DOI: 10.1111/cbdd.12463 BindingDB Entry DOI: 10.7270/Q2ZG6QZN
					More data for this Ligand-Target Pair
Short-chain Z-isoprenyl diphosphate synthase (Mycobacterium tuberculosis H37Rv)	BDBM153370 (BPH-1424) Show SMILES CCCO[C@@H](Oc1cccc(c1)C#Cc1ccc(cc1)C#Cc1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])c1)[C@H]([NH3+])[C@@H](O)CO |r| Show InChI InChI=1S/C35H40N2O9/c1-2-17-43-34(30(36)28(40)20-38)44-26-7-3-5-24(18-26)15-13-22-9-11-23(12-10-22)14-16-25-6-4-8-27(19-25)45-35-31(37)33(42)32(41)29(21-39)46-35/h3-12,18-19,28-35,38-42H,2,17,20-21,36-37H2,1H3/p+2/t28-,29+,30+,31+,32+,33+,34-,35+/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of California San Diego					Assay Description The IC50 values for the most active hits were verified by radiometric assay as follows. A mixture of 15 µM cis-FPP, 100 nM DPPS, and inhibitors in th...				Chem Biol Drug Des 85: 756-69 (2015) Article DOI: 10.1111/cbdd.12463 BindingDB Entry DOI: 10.7270/Q2ZG6QZN
					More data for this Ligand-Target Pair
Short-chain Z-isoprenyl diphosphate synthase (Mycobacterium tuberculosis H37Rv)	BDBM153313 (BPH-1455) Show SMILES CCCCCCCCOc1cccc(c1)C(=O)Nc1cc(F)c(F)cc1C(O)=O Show InChI InChI=1S/C22H25F2NO4/c1-2-3-4-5-6-7-11-29-16-10-8-9-15(12-16)21(26)25-20-14-19(24)18(23)13-17(20)22(27)28/h8-10,12-14H,2-7,11H2,1H3,(H,25,26)(H,27,28)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of California San Diego					Assay Description The IC50 values for the most active hits were verified by radiometric assay as follows. A mixture of 15 µM cis-FPP, 100 nM DPPS, and inhibitors in th...				Chem Biol Drug Des 85: 756-69 (2015) Article DOI: 10.1111/cbdd.12463 BindingDB Entry DOI: 10.7270/Q2ZG6QZN
					More data for this Ligand-Target Pair
Short-chain Z-isoprenyl diphosphate synthase (Mycobacterium tuberculosis H37Rv)	BDBM153319 (BPH-1419) Show SMILES NCCc1cc(Br)cc(c1)C#Cc1ccc(cc1)C#Cc1cc(Br)cc(CCN)c1 Show InChI InChI=1S/C26H22Br2N2/c27-25-15-21(13-23(17-25)9-11-29)7-5-19-1-2-20(4-3-19)6-8-22-14-24(10-12-30)18-26(28)16-22/h1-4,13-18H,9-12,29-30H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of California San Diego					Assay Description The IC50 values for the most active hits were verified by radiometric assay as follows. A mixture of 15 µM cis-FPP, 100 nM DPPS, and inhibitors in th...				Chem Biol Drug Des 85: 756-69 (2015) Article DOI: 10.1111/cbdd.12463 BindingDB Entry DOI: 10.7270/Q2ZG6QZN
					More data for this Ligand-Target Pair
Short-chain Z-isoprenyl diphosphate synthase (Mycobacterium tuberculosis H37Rv)	BDBM153318 (BPH-1417) Show SMILES C1CN=C(N1)c1ccc2cc(\C=C\c3cc4ccc(cc4[nH]3)C3=NCCN3)[nH]c2c1 |c:2,t:25| Show InChI InChI=1S/C24H22N6/c1-3-17(23-25-7-8-26-23)13-21-15(1)11-19(29-21)5-6-20-12-16-2-4-18(14-22(16)30-20)24-27-9-10-28-24/h1-6,11-14,29-30H,7-10H2,(H,25,26)(H,27,28)/b6-5+	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of California San Diego					Assay Description The IC50 values for the most active hits were verified by radiometric assay as follows. A mixture of 15 µM cis-FPP, 100 nM DPPS, and inhibitors in th...				Chem Biol Drug Des 85: 756-69 (2015) Article DOI: 10.1111/cbdd.12463 BindingDB Entry DOI: 10.7270/Q2ZG6QZN
					More data for this Ligand-Target Pair
Short-chain Z-isoprenyl diphosphate synthase (Mycobacterium tuberculosis H37Rv)	BDBM153371 (BPH-1437) Show SMILES OC[C@H]1O[C@@H](Oc2cccc(c2)C#Cc2ccc(cc2)C#Cc2cccc(c2)C2=NCCN2)[C@H](O)[C@@H](O)[C@@H]1O |r,t:31| Show InChI InChI=1S/C31H28N2O6/c34-19-26-27(35)28(36)29(37)31(39-26)38-25-6-2-4-23(18-25)14-12-21-9-7-20(8-10-21)11-13-22-3-1-5-24(17-22)30-32-15-16-33-30/h1-10,17-18,26-29,31,34-37H,15-16,19H2,(H,32,33)/t26-,27-,28+,29-,31-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of California San Diego					Assay Description The IC50 values for the most active hits were verified by radiometric assay as follows. A mixture of 15 µM cis-FPP, 100 nM DPPS, and inhibitors in th...				Chem Biol Drug Des 85: 756-69 (2015) Article DOI: 10.1111/cbdd.12463 BindingDB Entry DOI: 10.7270/Q2ZG6QZN
					More data for this Ligand-Target Pair
Short-chain Z-isoprenyl diphosphate synthase (Mycobacterium tuberculosis H37Rv)	BDBM153331 (BPH-1427) Show SMILES NCCc1cccc(c1)C#Cc1ccc(cc1)C#Cc1cccc(CCN)c1 Show InChI InChI=1S/C26H24N2/c27-17-15-25-5-1-3-23(19-25)13-11-21-7-9-22(10-8-21)12-14-24-4-2-6-26(20-24)16-18-28/h1-10,19-20H,15-18,27-28H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of California San Diego					Assay Description The IC50 values for the most active hits were verified by radiometric assay as follows. A mixture of 15 µM cis-FPP, 100 nM DPPS, and inhibitors in th...				Chem Biol Drug Des 85: 756-69 (2015) Article DOI: 10.1111/cbdd.12463 BindingDB Entry DOI: 10.7270/Q2ZG6QZN
					More data for this Ligand-Target Pair
Short-chain Z-isoprenyl diphosphate synthase (Mycobacterium tuberculosis H37Rv)	BDBM153372 (BPH-1404) Show SMILES NS(=O)(=O)c1ccc(NC(=O)c2ccc(cc2)-c2ccc(cc2)C(=O)Nc2ccc(cc2)S(N)(=O)=O)cc1 Show InChI InChI=1S/C26H22N4O6S2/c27-37(33,34)23-13-9-21(10-14-23)29-25(31)19-5-1-17(2-6-19)18-3-7-20(8-4-18)26(32)30-22-11-15-24(16-12-22)38(28,35)36/h1-16H,(H,29,31)(H,30,32)(H2,27,33,34)(H2,28,35,36)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.41E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of California San Diego					Assay Description The IC50 values for the most active hits were verified by radiometric assay as follows. A mixture of 15 µM cis-FPP, 100 nM DPPS, and inhibitors in th...				Chem Biol Drug Des 85: 756-69 (2015) Article DOI: 10.1111/cbdd.12463 BindingDB Entry DOI: 10.7270/Q2ZG6QZN
					More data for this Ligand-Target Pair