BDBM50360452 CHEMBL1934620

SMILES: CCCCCCCCCCCCS[C@@]1(C[C@H](O)[C@@H](NC(=O)CCCCCNC(=O)C=C)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O

InChI Key: InChIKey=GKSJPGAXWXUBMN-MVPXLJDHSA-N

Data: 2 IC50  2 EC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50360452   

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
Hemagglutinin (Influenza A virus (strain A/Puerto Rico/8/1934 H1N...)	BDBM50360452 (CHEMBL1934620) Show SMILES CCCCCCCCCCCCS[C@@]1(C[C@H](O)[C@@H](NC(=O)CCCCCNC(=O)C=C)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O |r| Show InChI InChI=1S/C30H54N2O9S/c1-3-5-6-7-8-9-10-11-12-16-19-42-30(29(39)40)20-22(34)26(28(41-30)27(38)23(35)21-33)32-25(37)17-14-13-15-18-31-24(36)4-2/h4,22-23,26-28,33-35,38H,2-3,5-21H2,1H3,(H,31,36)(H,32,37)(H,39,40)/t22-,23+,26+,27+,28+,30-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.81E+3	n/a	n/a	n/a	n/a	n/a	n/a
Saitama University Curated by ChEMBL					Assay Description Inhibition of Human influenza virus A/PR/8/34 (H1N1) hemagglutinin activity in chicken erythrocytes after 1 hr				Bioorg Med Chem 20: 446-54 (2011) Article DOI: 10.1016/j.bmc.2011.10.064 BindingDB Entry DOI: 10.7270/Q2SN09CZ
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (strain A/Aichi/2/1968 H3N2))	BDBM50360452 (CHEMBL1934620) Show SMILES CCCCCCCCCCCCS[C@@]1(C[C@H](O)[C@@H](NC(=O)CCCCCNC(=O)C=C)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O |r| Show InChI InChI=1S/C30H54N2O9S/c1-3-5-6-7-8-9-10-11-12-16-19-42-30(29(39)40)20-22(34)26(28(41-30)27(38)23(35)21-33)32-25(37)17-14-13-15-18-31-24(36)4-2/h4,22-23,26-28,33-35,38H,2-3,5-21H2,1H3,(H,31,36)(H,32,37)(H,39,40)/t22-,23+,26+,27+,28+,30-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	8.40E+5	n/a	n/a	n/a	n/a
Saitama University Curated by ChEMBL					Assay Description Inhibition of Human influenza virus A/Aichi/2/68 (H3N2) neuraminidase using 4-MU-Neu5Ac as substrate after 30 mins by fluorimetry				Bioorg Med Chem 20: 446-54 (2011) Article DOI: 10.1016/j.bmc.2011.10.064 BindingDB Entry DOI: 10.7270/Q2SN09CZ
					More data for this Ligand-Target Pair
Neuraminidase A (Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)	BDBM50360452 (CHEMBL1934620) Show SMILES CCCCCCCCCCCCS[C@@]1(C[C@H](O)[C@@H](NC(=O)CCCCCNC(=O)C=C)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O |r| Show InChI InChI=1S/C30H54N2O9S/c1-3-5-6-7-8-9-10-11-12-16-19-42-30(29(39)40)20-22(34)26(28(41-30)27(38)23(35)21-33)32-25(37)17-14-13-15-18-31-24(36)4-2/h4,22-23,26-28,33-35,38H,2-3,5-21H2,1H3,(H,31,36)(H,32,37)(H,39,40)/t22-,23+,26+,27+,28+,30-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	7.43E+5	n/a	n/a	n/a	n/a
Saitama University Curated by ChEMBL					Assay Description Inhibition of Human influenza virus A/PR/8/34 (H1N1) neuraminidase using 4-MU-Neu5Ac as substrate after 30 mins by fluorimetry				Bioorg Med Chem 20: 446-54 (2011) Article DOI: 10.1016/j.bmc.2011.10.064 BindingDB Entry DOI: 10.7270/Q2SN09CZ
					More data for this Ligand-Target Pair
Hemagglutinin (Influenza A virus (strain A/Aichi/2/1968 H3N2))	BDBM50360452 (CHEMBL1934620) Show SMILES CCCCCCCCCCCCS[C@@]1(C[C@H](O)[C@@H](NC(=O)CCCCCNC(=O)C=C)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O |r| Show InChI InChI=1S/C30H54N2O9S/c1-3-5-6-7-8-9-10-11-12-16-19-42-30(29(39)40)20-22(34)26(28(41-30)27(38)23(35)21-33)32-25(37)17-14-13-15-18-31-24(36)4-2/h4,22-23,26-28,33-35,38H,2-3,5-21H2,1H3,(H,31,36)(H,32,37)(H,39,40)/t22-,23+,26+,27+,28+,30-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.81E+3	n/a	n/a	n/a	n/a	n/a	n/a
Saitama University Curated by ChEMBL					Assay Description Inhibition of Human influenza virus A/Aichi/2/68 (H3N2) hemagglutinin activity in chicken erythrocytes after 1 hr				Bioorg Med Chem 20: 446-54 (2011) Article DOI: 10.1016/j.bmc.2011.10.064 BindingDB Entry DOI: 10.7270/Q2SN09CZ
					More data for this Ligand-Target Pair