BDBM4958 (2R,3R,4S)-4-amino-3-acetamido-2-[(2-methylpropyl)(2-phenylethyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid::CHEMBL165651::carboxamide deriv. 4aa

SMILES: [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CCc1ccccc1)CC(C)C

InChI Key: InChIKey=NETGNERKSZIJFZ-QXAKKESOSA-N

Data: 4 IC50

PDB links: 1 PDB ID contains inhibitors having a similarity of 90% to this monomer.

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 = 4958   

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
Neuraminidase A (Influenza A virus (A/Singapore/1/57(H2N2)))	BDBM4958 ((2R,3R,4S)-4-amino-3-acetamido-2-[(2-methylpropyl)...) Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CCc1ccccc1)CC(C)C |r,c:3| Show InChI InChI=1S/C21H29N3O5/c1-13(2)12-24(10-9-15-7-5-4-6-8-15)20(26)19-18(23-14(3)25)16(22)11-17(29-19)21(27)28/h4-8,11,13,16,18-19H,9-10,12,22H2,1-3H3,(H,23,25)(H,27,28)/t16-,18+,19+/m0/s1	PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Wellcome Research and Development Limited					Assay Description A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...				J Med Chem 41: 787-97 (1998) Article DOI: 10.1021/jm970374b BindingDB Entry DOI: 10.7270/Q2RF5S7G
					More data for this Ligand-Target Pair
Neuraminidase B (Influenza B virus (B/Lee/40))	BDBM4958 ((2R,3R,4S)-4-amino-3-acetamido-2-[(2-methylpropyl)...) Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CCc1ccccc1)CC(C)C |r,c:3| Show InChI InChI=1S/C21H29N3O5/c1-13(2)12-24(10-9-15-7-5-4-6-8-15)20(26)19-18(23-14(3)25)16(22)11-17(29-19)21(27)28/h4-8,11,13,16,18-19H,9-10,12,22H2,1-3H3,(H,23,25)(H,27,28)/t16-,18+,19+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.10E+5	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Wellcome Research and Development Limited Curated by ChEMBL					Assay Description Compound was tested for inhibitory concentration against Influenza sialidase type B				J Med Chem 41: 798-807 (1998) Article DOI: 10.1021/jm9703754 BindingDB Entry DOI: 10.7270/Q2M32WFK
					More data for this Ligand-Target Pair
Neuraminidase A (Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)	BDBM4958 ((2R,3R,4S)-4-amino-3-acetamido-2-[(2-methylpropyl)...) Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CCc1ccccc1)CC(C)C |r,c:3| Show InChI InChI=1S/C21H29N3O5/c1-13(2)12-24(10-9-15-7-5-4-6-8-15)20(26)19-18(23-14(3)25)16(22)11-17(29-19)21(27)28/h4-8,11,13,16,18-19H,9-10,12,22H2,1-3H3,(H,23,25)(H,27,28)/t16-,18+,19+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Wellcome Research and Development Limited Curated by ChEMBL					Assay Description Compound was tested for inhibitory concentration against Influenza sialidase type A				J Med Chem 41: 798-807 (1998) Article DOI: 10.1021/jm9703754 BindingDB Entry DOI: 10.7270/Q2M32WFK
					More data for this Ligand-Target Pair
Neuraminidase B (Influenza B virus)	BDBM4958 ((2R,3R,4S)-4-amino-3-acetamido-2-[(2-methylpropyl)...) Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CCc1ccccc1)CC(C)C |r,c:3| Show InChI InChI=1S/C21H29N3O5/c1-13(2)12-24(10-9-15-7-5-4-6-8-15)20(26)19-18(23-14(3)25)16(22)11-17(29-19)21(27)28/h4-8,11,13,16,18-19H,9-10,12,22H2,1-3H3,(H,23,25)(H,27,28)/t16-,18+,19+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.10E+5	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Wellcome Research and Development Limited					Assay Description A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...				J Med Chem 41: 787-97 (1998) Article DOI: 10.1021/jm970374b BindingDB Entry DOI: 10.7270/Q2RF5S7G
					More data for this Ligand-Target Pair