BDBM104107 (2S,3S)-2-(Acetylamino)-N-[(1S,2R)-2-hydroxy-3-[[(4-methoxyphenyl)sulfonyl](2- methylpropyl)amino]-1-(phenylmethyl)propyl]-3-methyl-pentanamide (AF-68)
SMILES: CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1
InChI Key: InChIKey=SMFNBADPJMISMS-PSRPIYIESA-N
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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
HIV-1 protease M2 (Human immunodeficiency virus) | BDBM104107 ((2S,3S)-2-(Acetylamino)-N-[(1S,2R)-2-hydroxy-3-[[(...) | PDB MMDB B.MOAD GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | 0.0490 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Massachusetts Institute of Technology | Assay Description HIV protease inhibitor activities were determined by fluorescence resonance energy transfer (FRET) method. Protease substrate, Arg-Glu-(EDANS)-Ser-G... | ACS Chem Biol 8: 2433-41 (2013) Article DOI: 10.1021/cb400468c BindingDB Entry DOI: 10.7270/Q2R2101Z | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
HIV-1 protease M4 (Human immunodeficiency virus) | BDBM104107 ((2S,3S)-2-(Acetylamino)-N-[(1S,2R)-2-hydroxy-3-[[(...) | PDB MMDB B.MOAD GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | 0.144 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Massachusetts Institute of Technology | Assay Description HIV protease inhibitor activities were determined by fluorescence resonance energy transfer (FRET) method. Protease substrate, Arg-Glu-(EDANS)-Ser-G... | ACS Chem Biol 8: 2433-41 (2013) Article DOI: 10.1021/cb400468c BindingDB Entry DOI: 10.7270/Q2R2101Z | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
HIV-1 protease (Human immunodeficiency virus) | BDBM104107 ((2S,3S)-2-(Acetylamino)-N-[(1S,2R)-2-hydroxy-3-[[(...) | PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Similars | PDB Article PubMed | 0.146 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Massachusetts Institute of Technology | Assay Description HIV protease inhibitor activities were determined by fluorescence resonance energy transfer (FRET) method. Protease substrate, Arg-Glu-(EDANS)-Ser-G... | ACS Chem Biol 8: 2433-41 (2013) Article DOI: 10.1021/cb400468c BindingDB Entry DOI: 10.7270/Q2R2101Z | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
HIV-1 protease M1 (Human immunodeficiency virus) | BDBM104107 ((2S,3S)-2-(Acetylamino)-N-[(1S,2R)-2-hydroxy-3-[[(...) | PDB MMDB B.MOAD GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | 0.819 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Massachusetts Institute of Technology | Assay Description HIV protease inhibitor activities were determined by fluorescence resonance energy transfer (FRET) method. Protease substrate, Arg-Glu-(EDANS)-Ser-G... | ACS Chem Biol 8: 2433-41 (2013) Article DOI: 10.1021/cb400468c BindingDB Entry DOI: 10.7270/Q2R2101Z | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
HIV-1 protease M3 (Human immunodeficiency virus) | BDBM104107 ((2S,3S)-2-(Acetylamino)-N-[(1S,2R)-2-hydroxy-3-[[(...) | PDB MMDB B.MOAD GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | 1.03 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Massachusetts Institute of Technology | Assay Description HIV protease inhibitor activities were determined by fluorescence resonance energy transfer (FRET) method. Protease substrate, Arg-Glu-(EDANS)-Ser-G... | ACS Chem Biol 8: 2433-41 (2013) Article DOI: 10.1021/cb400468c BindingDB Entry DOI: 10.7270/Q2R2101Z | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
MDRC4 (Human immunodeficiency virus) | BDBM104107 ((2S,3S)-2-(Acetylamino)-N-[(1S,2R)-2-hydroxy-3-[[(...) | PDB MMDB B.MOAD GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | n/a | n/a | 15.4 | n/a | n/a | n/a | n/a |
Massachusetts Institute of Technology | Assay Description Drug susceptibility assays were carried out by Monogram Bioscience against wild-type HIV-1 control and patient-derived strains of wild-type HIV-1 fro... | ACS Chem Biol 8: 2433-41 (2013) Article DOI: 10.1021/cb400468c BindingDB Entry DOI: 10.7270/Q2R2101Z | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
HIV WT-C pol protein (wild-type clade C) (Human immunodeficiency virus) | BDBM104107 ((2S,3S)-2-(Acetylamino)-N-[(1S,2R)-2-hydroxy-3-[[(...) | PDB MMDB B.MOAD GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | n/a | n/a | 3 | n/a | n/a | n/a | n/a |
Massachusetts Institute of Technology | Assay Description Drug susceptibility assays were carried out by Monogram Bioscience against wild-type HIV-1 control and patient-derived strains of wild-type HIV-1 fro... | ACS Chem Biol 8: 2433-41 (2013) Article DOI: 10.1021/cb400468c BindingDB Entry DOI: 10.7270/Q2R2101Z | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
HIV WT-B pol protein (wild-type clade B) (Human immunodeficiency virus) | BDBM104107 ((2S,3S)-2-(Acetylamino)-N-[(1S,2R)-2-hydroxy-3-[[(...) | PDB MMDB B.MOAD GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | n/a | n/a | 1.60 | n/a | n/a | n/a | n/a |
Massachusetts Institute of Technology | Assay Description Drug susceptibility assays were carried out by Monogram Bioscience against wild-type HIV-1 control and patient-derived strains of wild-type HIV-1 fro... | ACS Chem Biol 8: 2433-41 (2013) Article DOI: 10.1021/cb400468c BindingDB Entry DOI: 10.7270/Q2R2101Z | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
HIV WT-A pol protein (wild-type clade A) (Human immunodeficiency virus) | BDBM104107 ((2S,3S)-2-(Acetylamino)-N-[(1S,2R)-2-hydroxy-3-[[(...) | PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | n/a | n/a | 2.40 | n/a | n/a | n/a | n/a |
Massachusetts Institute of Technology | Assay Description Drug susceptibility assays were carried out by Monogram Bioscience against wild-type HIV-1 control and patient-derived strains of wild-type HIV-1 fro... | ACS Chem Biol 8: 2433-41 (2013) Article DOI: 10.1021/cb400468c BindingDB Entry DOI: 10.7270/Q2R2101Z | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
MDR1 (Human immunodeficiency virus) | BDBM104107 ((2S,3S)-2-(Acetylamino)-N-[(1S,2R)-2-hydroxy-3-[[(...) | PDB MMDB B.MOAD GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | n/a | n/a | 15.1 | n/a | n/a | n/a | n/a |
Massachusetts Institute of Technology | Assay Description Drug susceptibility assays were carried out by Monogram Bioscience against wild-type HIV-1 control and patient-derived strains of wild-type HIV-1 fro... | ACS Chem Biol 8: 2433-41 (2013) Article DOI: 10.1021/cb400468c BindingDB Entry DOI: 10.7270/Q2R2101Z | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
HIV-1 isolate WT-control pol protein (CNDO control strain) (Human immunodeficiency virus) | BDBM104107 ((2S,3S)-2-(Acetylamino)-N-[(1S,2R)-2-hydroxy-3-[[(...) | PDB MMDB B.MOAD GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | n/a | n/a | 3.5 | n/a | n/a | n/a | n/a |
Massachusetts Institute of Technology | Assay Description Drug susceptibility assays were carried out by Monogram Bioscience against wild-type HIV-1 control and patient-derived strains of wild-type HIV-1 fro... | ACS Chem Biol 8: 2433-41 (2013) Article DOI: 10.1021/cb400468c BindingDB Entry DOI: 10.7270/Q2R2101Z | |||||||||||
More data for this Ligand-Target Pair |