Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Neuraminidase NanB'   

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
Neuraminidase NanB (Streptococcus pneumoniae)	BDBM4706 ((2R,3R,4S)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-...) Show SMILES CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O |r,c:7| Show InChI InChI=1S/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	3.30E+5	n/a	n/a	n/a	n/a	n/a	n/a	9.0	n/a
Università degli Studi di Siena					Assay Description Briefly, the reaction mixtures containing the substrates and up to 100 nM sialidase were incubated at 37°C and stopped by the addition of 0.5 M Na2CO...				BMC Biochem 13: 19 (2012) Article DOI: 10.1186/1471-2091-13-19 BindingDB Entry DOI: 10.7270/Q2959GDQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Neuraminidase NanB (Streptococcus pneumoniae)	BDBM50466474 (CHEMBL4282280) Show SMILES [H][C@]1(OC(=C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)Cn1cc(C[C@H](N)C(O)=O)nn1 |r,c:3| Show InChI InChI=1S/C16H23N5O9/c1-6(22)18-12-9(23)3-11(16(28)29)30-14(12)13(25)10(24)5-21-4-7(19-20-21)2-8(17)15(26)27/h3-4,8-10,12-14,23-25H,2,5,17H2,1H3,(H,18,22)(H,26,27)(H,28,29)/t8-,9-,10+,12+,13+,14+/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
University of California-Davis Curated by ChEMBL					Assay Description Inhibition of Streptococcus pneumoniae NanB using Neu5Acalpha2-3GalbetapNP as substrate after 30 mins by colorimetric assay				Bioorg Med Chem 26: 5751-5757 (2018) Article DOI: 10.1016/j.bmc.2018.10.028 BindingDB Entry DOI: 10.7270/Q2BK1G2N
					More data for this Ligand-Target Pair
Neuraminidase NanB (Streptococcus pneumoniae)	BDBM50466473 (CHEMBL4278803) Show SMILES [H][C@]1(OC(=C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)Cn1cc(C[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(N)=O)nn1 |r,c:3| Show InChI InChI=1S/C32H50N10O15/c1-14(43)36-25-20(44)11-22(32(55)56)57-27(25)26(50)21(45)13-42-12-15(40-41-42)10-19(39-29(52)16(34)5-7-23(46)47)31(54)38-18(4-2-3-9-33)30(53)37-17(28(35)51)6-8-24(48)49/h11-12,16-21,25-27,44-45,50H,2-10,13,33-34H2,1H3,(H2,35,51)(H,36,43)(H,37,53)(H,38,54)(H,39,52)(H,46,47)(H,48,49)(H,55,56)/t16-,17-,18-,19-,20-,21+,25+,26+,27+/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
University of California-Davis Curated by ChEMBL					Assay Description Inhibition of Streptococcus pneumoniae NanB using Neu5Acalpha2-3GalbetapNP as substrate after 30 mins by colorimetric assay				Bioorg Med Chem 26: 5751-5757 (2018) Article DOI: 10.1016/j.bmc.2018.10.028 BindingDB Entry DOI: 10.7270/Q2BK1G2N
					More data for this Ligand-Target Pair
Neuraminidase NanB (Streptococcus pneumoniae)	BDBM4706 ((2R,3R,4S)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-...) Show SMILES CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O |r,c:7| Show InChI InChI=1S/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	>1.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
University of California-Davis Curated by ChEMBL					Assay Description Inhibition of Streptococcus pneumoniae NanB using Neu5Acalpha2-3GalbetapNP as substrate after 30 mins by colorimetric assay				Bioorg Med Chem 26: 5751-5757 (2018) Article DOI: 10.1016/j.bmc.2018.10.028 BindingDB Entry DOI: 10.7270/Q2BK1G2N
					More data for this Ligand-Target Pair				3D Structure (crystal)
Neuraminidase NanB (Streptococcus pneumoniae)	BDBM50331692 ((2R,3R,4S)-3-acetamido-2-((1R,2R)-3-azido-1,2-dihy...) Show SMILES CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1[C@H](O)[C@H](O)CN=[N+]=[N-])C(O)=O |r,c:7| Show InChI InChI=1S/C11H16N4O7/c1-4(16)14-8-5(17)2-7(11(20)21)22-10(8)9(19)6(18)3-13-15-12/h2,5-6,8-10,17-19H,3H2,1H3,(H,14,16)(H,20,21)/t5-,6+,8+,9+,10+/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
University of California-Davis Curated by ChEMBL					Assay Description Inhibition of Streptococcus pneumoniae NanB using Neu5Acalpha2-3GalbetapNP as substrate after 30 mins by colorimetric assay				Bioorg Med Chem 26: 5751-5757 (2018) Article DOI: 10.1016/j.bmc.2018.10.028 BindingDB Entry DOI: 10.7270/Q2BK1G2N
					More data for this Ligand-Target Pair
Neuraminidase NanB (Streptococcus pneumoniae)	BDBM50466472 (CHEMBL4289476) Show SMILES [H][C@]1(OC(=C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)Cn1cc(C[C@H](N)C(=O)N[C@H](CCC(O)=O)C(N)=O)nn1 |r,c:3| Show InChI InChI=1S/C21H31N7O11/c1-8(29)24-16-12(30)5-14(21(37)38)39-18(16)17(34)13(31)7-28-6-9(26-27-28)4-10(22)20(36)25-11(19(23)35)2-3-15(32)33/h5-6,10-13,16-18,30-31,34H,2-4,7,22H2,1H3,(H2,23,35)(H,24,29)(H,25,36)(H,32,33)(H,37,38)/t10-,11+,12-,13+,16+,17+,18+/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
University of California-Davis Curated by ChEMBL					Assay Description Inhibition of Streptococcus pneumoniae NanB using Neu5Acalpha2-3GalbetapNP as substrate after 30 mins by colorimetric assay				Bioorg Med Chem 26: 5751-5757 (2018) Article DOI: 10.1016/j.bmc.2018.10.028 BindingDB Entry DOI: 10.7270/Q2BK1G2N
					More data for this Ligand-Target Pair