BindingDB PrimarySearch

BDBM17831 (2S)-2-acetamido-N-[(2S,4S,5S)-5-{[(5S)-3-(3-acetylphenyl)-2-oxo-1,3-oxazolidin-5-yl]formamido}-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide::Hydroxyethylene Isostere-Based Compound, 13e

SMILES: CC(C)[C@H](NC(C)=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(C)=O)Cc1ccccc1

InChI Key: InChIKey=CZPLKLADANMGQQ-JUZBSFEJSA-N

Data: 4 KI

PDB links: 1 PDB ID matches this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 17831
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
HIV-1 Protease (Human immunodeficiency virus type 1)	BDBM17831 ((2S)-2-acetamido-N-[(2S,4S,5S)-5-{[(5S)-3-(3-acety...) Show SMILES Show InChI	PDB MMDB B.MOAD GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	0.980	-12.5	n/a	n/a	n/a	n/a	n/a	4.7	30
University of Massachusetts Medical School					Assay Description HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...				J Med Chem 50: 4316-28 (2007) Article DOI: 10.1021/jm070284z BindingDB Entry DOI: 10.7270/Q2W37TKX
University of Massachusetts Medical School					More data for this Ligand-Target Pair				3D Structure (crystal)
HIV-1 Protease Mutant M2 (D30N, L63P, N88D) (Human immunodeficiency virus type 1)	BDBM17831 ((2S)-2-acetamido-N-[(2S,4S,5S)-5-{[(5S)-3-(3-acety...) Show SMILES Show InChI	PDB MMDB B.MOAD GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	1.67	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School					Assay Description HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...				J Med Chem 50: 4316-28 (2007) Article DOI: 10.1021/jm070284z BindingDB Entry DOI: 10.7270/Q2W37TKX
University of Massachusetts Medical School					More data for this Ligand-Target Pair				3D Structure (crystal)
HIV-1 Protease Mutant M1 (L10I, G48V, I54V, L63P, V82A) (Human immunodeficiency virus type 1)	BDBM17831 ((2S)-2-acetamido-N-[(2S,4S,5S)-5-{[(5S)-3-(3-acety...) Show SMILES Show InChI	PDB MMDB B.MOAD GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	82.3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School					Assay Description HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...				J Med Chem 50: 4316-28 (2007) Article DOI: 10.1021/jm070284z BindingDB Entry DOI: 10.7270/Q2W37TKX
University of Massachusetts Medical School					More data for this Ligand-Target Pair				3D Structure (crystal)
HIV-1 Protease Mutant M3 (L10I, L63P, A71V, G73S, I84V, L90M) (Human immunodeficiency virus type 1)	BDBM17831 ((2S)-2-acetamido-N-[(2S,4S,5S)-5-{[(5S)-3-(3-acety...) Show SMILES Show InChI	PDB MMDB B.MOAD GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	122	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School					Assay Description HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...				J Med Chem 50: 4316-28 (2007) Article DOI: 10.1021/jm070284z BindingDB Entry DOI: 10.7270/Q2W37TKX
University of Massachusetts Medical School					More data for this Ligand-Target Pair				3D Structure (crystal)