BDBM9236 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxybenzene)(2-methylpropyl)sulfonamido]-1-phenylbutan-2-yl]carbamate::TMC-126::UIC-94003
SMILES: [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1
InChI Key: InChIKey=BINXAIIXOUQUKC-UIPNDDLNSA-N
PDB links: 3 PDB IDs match this monomer. 2 PDB IDs contain this monomer as substructures. 3 PDB IDs contain inhibitors having a similarity of 90% to this monomer.
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 (Human immunodeficiency virus type 1) | BDBM9236 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) | PDB MMDB B.MOAD GoogleScholar AffyNet | KEGG MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article PubMed | 0.0140 | -14.8 | n/a | n/a | 1.20 | n/a | n/a | 6.4 | 25 |
Purdue University | Assay Description The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar... | J Med Chem 52: 7689-705 (2009) Article DOI: 10.1021/jm900695w BindingDB Entry DOI: 10.7270/Q2G44NN7 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
HIV-1 Protease (Human immunodeficiency virus type 1) | BDBM9236 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) | PDB MMDB B.MOAD GoogleScholar AffyNet | KEGG MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article PubMed | 0.0150 | -14.8 | n/a | n/a | n/a | n/a | n/a | 6.4 | 25 |
University of Illinois at Chicago | Assay Description The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f... | Bioorg Med Chem Lett 12: 1993-6 (2002) Article DOI: 10.1016/s0960-894x(02)00300-1 BindingDB Entry DOI: 10.7270/Q2SJ1HS5 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Protease (Human immunodeficiency virus 1 (HIV-1)) | BDBM9236 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) | PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | KEGG MMDB PC cid PC sid PDB UniChem Patents Similars | PDB Article PubMed | 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Kumamoto University Graduate School of Medical and Pharmaceutical Sciences Curated by ChEMBL | Assay Description Inhibition of HIV1 protease dimerization in MT2 cells | J Biol Chem 282: 28709-20 (2007) Article DOI: 10.1074/jbc.m703938200 BindingDB Entry DOI: 10.7270/Q2JS9T6J | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Protease (Human immunodeficiency virus 1 (HIV-1)) | BDBM9236 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) | PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | KEGG MMDB PC cid PC sid PDB UniChem Patents Similars | PDB Article PubMed | 14 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University Curated by ChEMBL | Assay Description Inhibition of HIV1 protease | Bioorg Med Chem 15: 7576-80 (2007) Article DOI: 10.1016/j.bmc.2007.09.010 BindingDB Entry DOI: 10.7270/Q2VD726P | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) |